From 56c3fc1170f8fa74f633dfb73ff4f906ed2a94cd Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Tue, 21 Mar 2023 14:10:23 +0100 Subject: [PATCH 001/182] cppcheck 2.10.3 --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c9b92b8a25..5985d8d5de 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -188,7 +188,7 @@ jobs: echo "$HOME/opt/bin" >> $GITHUB_PATH - name: Install requirements run: | - .ci/install.cppcheck 2.10.2 + .ci/install.cppcheck 2.10.3 # it is important that this is the same version used to generate the actual ./configure .ci/install.autoconf 2.69 - name: Build astyle From 6971f12c5342bb0704bc9db118799e7775ccc02b Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Sun, 2 Apr 2023 16:23:49 +0200 Subject: [PATCH 002/182] rename files --- user-doc/tutorials/a-master-ISDD-1.txt | 14 ++-- ...-master-ISDD-2.txt => a-master-ISDD-3.txt} | 76 +++++++++--------- .../diala.pdb | 0 .../do_block_fes.py | 0 .../topol.tpr | Bin 5 files changed, 45 insertions(+), 45 deletions(-) rename user-doc/tutorials/{a-master-ISDD-2.txt => a-master-ISDD-3.txt} (92%) rename user-doc/tutorials/{master-ISDD-2 => master-ISDD-3}/diala.pdb (100%) rename user-doc/tutorials/{master-ISDD-2 => master-ISDD-3}/do_block_fes.py (100%) rename user-doc/tutorials/{master-ISDD-2 => master-ISDD-3}/topol.tpr (100%) diff --git a/user-doc/tutorials/a-master-ISDD-1.txt b/user-doc/tutorials/a-master-ISDD-1.txt index e6a7ed765d..8d16fdb525 100644 --- a/user-doc/tutorials/a-master-ISDD-1.txt +++ b/user-doc/tutorials/a-master-ISDD-1.txt @@ -1,13 +1,13 @@ /** -\page master-ISDD-1 Master ISDD tutorial 2021: Brief introduction to PLUMED +\page master-ISDD-1 Master ISDD tutorial 2023: Brief introduction to PLUMED \section master-ISDD-1-aims Aim The aim of this tutorial is to introduce users to the PLUMED syntax. We will go through the preparation of input files to calculate and print simple collective variables on a pre-calculated trajectory. This tutorial has been prepared by Max Bonomi -(adapting a lot of material from other tutorials) for +(adapting a lot of material from other tutorials and Masterclass) for the Master In Silico Drug Design, held -at Universite' de Paris on October 26th, 2021. +at Universite' de Paris on March 6th, 2023. \section master-ISDD-1-lo Objectives @@ -52,14 +52,14 @@ Now we can create a `conda` environment for the ISDD tutorial using the followin \verbatim # create environment -conda create --name ISDD-tutorial-2021 +conda create --name ISDD-tutorial-2023 \endverbatim and activate it with: \verbatim # activate environment -conda activate ISDD-tutorial-2021 +conda activate ISDD-tutorial-2023 \endverbatim Finally, we can proceed with the installation of the required software: @@ -72,10 +72,10 @@ conda install --strict-channel-priority -c plumed/label/masterclass -c conda-for The `--strict-channel-priority` might be necessary in case your `conda` install is configured to download packages from the `bioconda` channel. Indeed, `bioconda` contains a version of GROMACS that is **not** patched with PLUMED and would thus not work here. Keep in mind that every time you open a new shell, in order to use PLUMED and GROMACS you need to -activate the `ISDD-tutorial-2021` environment using the following command: +activate the `ISDD-tutorial-2023` environment using the following command: \verbatim -conda activate ISDD-tutorial-2021 +conda activate ISDD-tutorial-2023 \endverbatim \subsection master-ISDD-1-plumed PLUMED overview diff --git a/user-doc/tutorials/a-master-ISDD-2.txt b/user-doc/tutorials/a-master-ISDD-3.txt similarity index 92% rename from user-doc/tutorials/a-master-ISDD-2.txt rename to user-doc/tutorials/a-master-ISDD-3.txt index 25d7581078..e2e1d05a73 100644 --- a/user-doc/tutorials/a-master-ISDD-2.txt +++ b/user-doc/tutorials/a-master-ISDD-3.txt @@ -1,14 +1,14 @@ -/** -\page master-ISDD-2 Master ISDD tutorial 2021: Metadynamics simulations with PLUMED +a-master-ISDD-3.txt/** +\page master-ISDD-3 Master ISDD tutorial 2023: Metadynamics simulations with PLUMED -\section master-ISDD-2-aims Aim +\section master-ISDD-3-aims Aim The aim of this tutorial is to train users to perform and analyze metadynamics simulations with PLUMED. This tutorial has been prepared by Max Bonomi (adapting a lot of material from other tutorials) for the Master In Silico Drug Design, held -at Universite' de Paris on October 26th, 2021. +at Universite' de Paris on March 6th, 2023. -\section master-ISDD-2-objectives Objectives +\section master-ISDD-3-objectives Objectives Once this tutorial is completed users will be able to: @@ -18,9 +18,9 @@ Once this tutorial is completed users will be able to: - Estimate the error in the reconstructed free energies using block analysis. - Assess the convergence of metadynamics simulations. -\section master-ISDD-2-resources Resources +\section master-ISDD-3-resources Resources -The \tarball{master-ISDD-2} for this tutorial contains the following files: +The \tarball{master-ISDD-3} for this tutorial contains the following files: - `diala.pdb`: a PDB file for alanine dipeptide in vacuo. - `topol.tpr`: a GROMACS run (binary) file to perform MD simulations of alanine dipeptide. - `do_block_fes.py`: a python script to perform error analysis of metadynamics simulations. @@ -28,15 +28,15 @@ The \tarball{master-ISDD-2} for this tutorial contains the following files: After dowloading the compressed archive to your local machine, you can unpack it using the following command: \verbatim -tar xvzf master-ISDD-2.tar.gz +tar xvzf master-ISDD-3.tar.gz \endverbatim -Once unpacked, all the files can be found in the `master-ISDD-2` directory. To keep things clean, -it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-2`. +Once unpacked, all the files can be found in the `master-ISDD-3` directory. To keep things clean, +it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-3`. \note This tutorial has been tested with PLUMED version 2.7.2 and GROMACS version 2019.6. -\section master-ISDD-2-intro Introduction +\section master-ISDD-3-intro Introduction In the previous tutorial, we have seen that PLUMED can be used to compute collective variables (CVs) on a pre-calculated trajectory. However, PLUMED is most often use to add forces on the CVs during a MD simulation, for example, @@ -110,21 +110,21 @@ Additional information can be found in the several review papers on metadynamics \endhidden We will play with a toy system, alanine dipeptide simulated in vacuo using the AMBER99SB-ILDN -force field (see Fig. \ref master-ISDD-2-ala-fig). +force field (see Fig. \ref master-ISDD-3-ala-fig). This rather simple molecule is useful to understand data analysis and free-energy methods. This system is a nice example because it presents two metastable states separated by a high free-energy barrier. It is conventional use to characterize the two states in terms of Ramachandran dihedral angles, which are denoted with \f$ \phi \f$ -(phi) and \f$ \psi \f$ (psi) in Fig. \ref master-ISDD-2-transition-fig. +(phi) and \f$ \psi \f$ (psi) in Fig. \ref master-ISDD-3-transition-fig. -\anchor master-ISDD-2-ala-fig +\anchor master-ISDD-3-ala-fig \image html belfast-2-ala.png "The molecule of the day: alanine dipeptide." -\anchor master-ISDD-2-transition-fig +\anchor master-ISDD-3-transition-fig \image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles." -\section master-ISDD-2-ex Exercises +\section master-ISDD-3-ex Exercises -\subsection master-ISDD-2-ex-1 Exercise 1: My first metadynamics simulation +\subsection master-ISDD-3-ex-1 Exercise 1: My first metadynamics simulation In this exercise we will setup and perform a well-tempered metadynamics run using the backbone dihedral \f$ \phi \f$ as collective variable. During the calculation, we will also monitor the behavior of the other backbone dihedral \f$ \psi \f$. @@ -190,10 +190,10 @@ We can use `gnuplot` to visualize the behavior of the metadynamics CV \f$ \phi \ gnuplot> p "COLVAR" u 1:2 \endverbatim -\anchor master-ISDD-2-phi-fig +\anchor master-ISDD-3-phi-fig \image html munster-metad-phi.png "Time evolution of the metadynamics CV during the first 2 ns of a metadynamics simulation of alanine dipeptide in vacuum." -By inspecting Figure \ref master-ISDD-2-phi-fig, we can see that the system is initialized in one of the two metastable +By inspecting Figure \ref master-ISDD-3-phi-fig, we can see that the system is initialized in one of the two metastable states of alanine dipeptide. After a while (t=0.1 ns), the system is pushed by the metadynamics bias potential to visit the other local minimum. As the simulation continues, the bias potential fills the underlying free-energy landscape, and the system is able to diffuse in the @@ -214,7 +214,7 @@ the simulation time, the instantaneous value of \f$ \phi \f$, the Gaussian width We can use the `HILLS` file to visualize the decrease of the Gaussian height during the simulation, according to the well-tempered recipe: -\anchor master-ISDD-2-phihills-fig +\anchor master-ISDD-3-phihills-fig \image html munster-metad-phihills.png "Time evolution of the Gaussian height." If we look carefully at the scale of the y-axis, we will notice that in the beginning the value @@ -225,7 +225,7 @@ in well-tempered metadynamics relates the bias potential to the free energy. \warning The fact that the Gaussian height is decreasing to zero should not be used as a measure of convergence of your metadynamics simulation! -\subsection master-ISDD-2-ex-2 Exercise 2: Estimating the free energy as a function of the metadynamics CVs +\subsection master-ISDD-3-ex-2 Exercise 2: Estimating the free energy as a function of the metadynamics CVs One can estimate the free energy as a function of the metadynamics CVs directly from the metadynamics bias potential. In order to do so, the utility \ref sum_hills can be used to sum the Gaussian kernels @@ -251,7 +251,7 @@ as well as the boundaries and bin size of the grid, by using the following \ref The result should look like this: -\anchor master-ISDD-2-metad-phifes-fig +\anchor master-ISDD-3-metad-phifes-fig \image html munster-metad-phifes.png "Estimate of the free energy as a function of the dihedral phi from a 10ns-long well-tempered metadynamics simulation." To give a preliminary assessment of the convergence of a metadynamics simulation, one can calculate the estimate of the free energy as a function @@ -267,19 +267,19 @@ plumed sum_hills --hills HILLS --stride 100 --mintozero one free energy is calculated every 100 Gaussian kernels deposited, and the global minimum is set to zero in all profiles. The resulting plot should look like the following: -\anchor master-ISDD-2-metad-phifest-fig +\anchor master-ISDD-3-metad-phifest-fig \image html munster-metad-phifest.png "Estimates of the free energy as a function of the dihedral phi calculated every 100 Gaussian kernels deposited." These two qualitative observations: -1. the system is diffusing rapidly in the entire CV space (Figure \ref master-ISDD-2-phi-fig) -2. the estimated free energy does not significantly change as a function of time (Figure \ref master-ISDD-2-metad-phifest-fig) +1. the system is diffusing rapidly in the entire CV space (Figure \ref master-ISDD-3-phi-fig) +2. the estimated free energy does not significantly change as a function of time (Figure \ref master-ISDD-3-metad-phifest-fig) suggest that the simulation __might__ be converged. \warning The two conditions listed above are necessary, but not sufficient to declare convergence. -For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref master-ISDD-2-ex-4. +For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref master-ISDD-3-ex-4. -\subsection master-ISDD-2-ex-3 Exercise 3: Reweighting (unbiasing) a metadynamics simulation +\subsection master-ISDD-3-ex-3 Exercise 3: Reweighting (unbiasing) a metadynamics simulation In the previous exercise we biased \f$\phi\f$ and computed the free energy as a function of the same variable directly from the metadynamics bias potential using the \ref sum_hills utility. @@ -397,23 +397,23 @@ gnuplot> p "ffpsi.dat" u 1:2 w lp \endverbatim You can now compare the free energies as a function of \f$ \phi \f$ calculated: -1. directly from the metadynamics bias potential using \ref sum_hills as done in \ref master-ISDD-2-ex-2; +1. directly from the metadynamics bias potential using \ref sum_hills as done in \ref master-ISDD-3-ex-2; 2. using the reweighting procedure introduced in this exercise. -The results should be identical (see Fig. \ref master-ISDD-2-fescomp-fig). +The results should be identical (see Fig. \ref master-ISDD-3-fescomp-fig). -\anchor master-ISDD-2-fescomp-fig -\image html master-ISDD-2-fescomp-fig.png "Comparison between the free energy as a function of the dihedral phi calculated from the metadynamics bias potential (bias) and by reweighting (rew)". +\anchor master-ISDD-3-fescomp-fig +\image html master-ISDD-3-fescomp-fig.png "Comparison between the free energy as a function of the dihedral phi calculated from the metadynamics bias potential (bias) and by reweighting (rew)". -\subsection master-ISDD-2-ex-4 Exercise 4: Estimating the error in free energies using block-analysis +\subsection master-ISDD-3-ex-4 Exercise 4: Estimating the error in free energies using block-analysis In the previous exercise, we calculated the _final_ bias \f$ V(s) \f$ on the entire metadynamics trajectory and we used this quantity to calculate the correct statistical weight of each frame that we need to reweight the biased simulation. In this exercise, we will see how this information can be used to calculate the error in the reconstructed free energies and assess whether our simulation is converged or not. Let's first calculate the un-biasing weights \f$w\propto\exp\left(\frac{V(s)}{k_BT}\right)\f$ from the `COLVAR_REWEIGHT` -file obtained at the end of \ref master-ISDD-2-ex-3: +file obtained at the end of \ref master-ISDD-3-ex-3: \verbatim # Find maximum value of bias to avoid numerical errors when calculating the un-biasing weights @@ -480,14 +480,14 @@ gnuplot> p "err.blocks" u 1:2 w lp \endverbatim As expected, the error increases with the block size until it reaches a plateau in correspondence of a dimension -of the block that exceeds the correlation between data points (Fig. \ref master-ISDD-2-block-phi). +of the block that exceeds the correlation between data points (Fig. \ref master-ISDD-3-block-phi). -\anchor master-ISDD-2-block-phi +\anchor master-ISDD-3-block-phi \image html trieste-4-block-phi.png "Block analysis of a metadynamics simulation using phi as CV" __What can we learn from this analysis about the convergence of the metadynamics simulation?__ -\section master-ISDD-2-conclusions Conclusions +\section master-ISDD-3-conclusions Conclusions In summary, in this tutorial you should have learned how to use PLUMED to: - Setup and run a metadynamics calculation. @@ -497,8 +497,8 @@ In summary, in this tutorial you should have learned how to use PLUMED to: */ -link: @subpage master-ISDD-2 +link: @subpage master-ISDD-3 description: This tutorial explains how to use PLUMED to run metadynamics simulations -additional-files: master-ISDD-2 +additional-files: master-ISDD-3 diff --git a/user-doc/tutorials/master-ISDD-2/diala.pdb b/user-doc/tutorials/master-ISDD-3/diala.pdb similarity index 100% rename from user-doc/tutorials/master-ISDD-2/diala.pdb rename to user-doc/tutorials/master-ISDD-3/diala.pdb diff --git a/user-doc/tutorials/master-ISDD-2/do_block_fes.py b/user-doc/tutorials/master-ISDD-3/do_block_fes.py similarity index 100% rename from user-doc/tutorials/master-ISDD-2/do_block_fes.py rename to user-doc/tutorials/master-ISDD-3/do_block_fes.py diff --git a/user-doc/tutorials/master-ISDD-2/topol.tpr b/user-doc/tutorials/master-ISDD-3/topol.tpr similarity index 100% rename from user-doc/tutorials/master-ISDD-2/topol.tpr rename to user-doc/tutorials/master-ISDD-3/topol.tpr From 169a2f26f3d8839f80281469e0001d7a714a9b03 Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Sun, 2 Apr 2023 17:24:13 +0200 Subject: [PATCH 003/182] changed my mind about filenames --- ...-master-ISDD-3.txt => a-master-ISDD-2.txt} | 74 +++++++++--------- .../diala.pdb | 0 .../do_block_fes.py | 0 .../topol.tpr | Bin 4 files changed, 37 insertions(+), 37 deletions(-) rename user-doc/tutorials/{a-master-ISDD-3.txt => a-master-ISDD-2.txt} (92%) rename user-doc/tutorials/{master-ISDD-3 => master-ISDD-2}/diala.pdb (100%) rename user-doc/tutorials/{master-ISDD-3 => master-ISDD-2}/do_block_fes.py (100%) rename user-doc/tutorials/{master-ISDD-3 => master-ISDD-2}/topol.tpr (100%) diff --git a/user-doc/tutorials/a-master-ISDD-3.txt b/user-doc/tutorials/a-master-ISDD-2.txt similarity index 92% rename from user-doc/tutorials/a-master-ISDD-3.txt rename to user-doc/tutorials/a-master-ISDD-2.txt index e2e1d05a73..67b0bcd986 100644 --- a/user-doc/tutorials/a-master-ISDD-3.txt +++ b/user-doc/tutorials/a-master-ISDD-2.txt @@ -1,14 +1,14 @@ -a-master-ISDD-3.txt/** -\page master-ISDD-3 Master ISDD tutorial 2023: Metadynamics simulations with PLUMED +a-master-ISDD-2.txt/** +\page master-ISDD-2 Master ISDD tutorial 2023: Metadynamics simulations with PLUMED -\section master-ISDD-3-aims Aim +\section master-ISDD-2-aims Aim The aim of this tutorial is to train users to perform and analyze metadynamics simulations with PLUMED. This tutorial has been prepared by Max Bonomi (adapting a lot of material from other tutorials) for the Master In Silico Drug Design, held at Universite' de Paris on March 6th, 2023. -\section master-ISDD-3-objectives Objectives +\section master-ISDD-2-objectives Objectives Once this tutorial is completed users will be able to: @@ -18,9 +18,9 @@ Once this tutorial is completed users will be able to: - Estimate the error in the reconstructed free energies using block analysis. - Assess the convergence of metadynamics simulations. -\section master-ISDD-3-resources Resources +\section master-ISDD-2-resources Resources -The \tarball{master-ISDD-3} for this tutorial contains the following files: +The \tarball{master-ISDD-2} for this tutorial contains the following files: - `diala.pdb`: a PDB file for alanine dipeptide in vacuo. - `topol.tpr`: a GROMACS run (binary) file to perform MD simulations of alanine dipeptide. - `do_block_fes.py`: a python script to perform error analysis of metadynamics simulations. @@ -28,15 +28,15 @@ The \tarball{master-ISDD-3} for this tutorial contains the following files: After dowloading the compressed archive to your local machine, you can unpack it using the following command: \verbatim -tar xvzf master-ISDD-3.tar.gz +tar xvzf master-ISDD-2.tar.gz \endverbatim -Once unpacked, all the files can be found in the `master-ISDD-3` directory. To keep things clean, -it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-3`. +Once unpacked, all the files can be found in the `master-ISDD-2` directory. To keep things clean, +it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-2`. \note This tutorial has been tested with PLUMED version 2.7.2 and GROMACS version 2019.6. -\section master-ISDD-3-intro Introduction +\section master-ISDD-2-intro Introduction In the previous tutorial, we have seen that PLUMED can be used to compute collective variables (CVs) on a pre-calculated trajectory. However, PLUMED is most often use to add forces on the CVs during a MD simulation, for example, @@ -110,21 +110,21 @@ Additional information can be found in the several review papers on metadynamics \endhidden We will play with a toy system, alanine dipeptide simulated in vacuo using the AMBER99SB-ILDN -force field (see Fig. \ref master-ISDD-3-ala-fig). +force field (see Fig. \ref master-ISDD-2-ala-fig). This rather simple molecule is useful to understand data analysis and free-energy methods. This system is a nice example because it presents two metastable states separated by a high free-energy barrier. It is conventional use to characterize the two states in terms of Ramachandran dihedral angles, which are denoted with \f$ \phi \f$ -(phi) and \f$ \psi \f$ (psi) in Fig. \ref master-ISDD-3-transition-fig. +(phi) and \f$ \psi \f$ (psi) in Fig. \ref master-ISDD-2-transition-fig. -\anchor master-ISDD-3-ala-fig +\anchor master-ISDD-2-ala-fig \image html belfast-2-ala.png "The molecule of the day: alanine dipeptide." -\anchor master-ISDD-3-transition-fig +\anchor master-ISDD-2-transition-fig \image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles." -\section master-ISDD-3-ex Exercises +\section master-ISDD-2-ex Exercises -\subsection master-ISDD-3-ex-1 Exercise 1: My first metadynamics simulation +\subsection master-ISDD-2-ex-1 Exercise 1: My first metadynamics simulation In this exercise we will setup and perform a well-tempered metadynamics run using the backbone dihedral \f$ \phi \f$ as collective variable. During the calculation, we will also monitor the behavior of the other backbone dihedral \f$ \psi \f$. @@ -190,10 +190,10 @@ We can use `gnuplot` to visualize the behavior of the metadynamics CV \f$ \phi \ gnuplot> p "COLVAR" u 1:2 \endverbatim -\anchor master-ISDD-3-phi-fig +\anchor master-ISDD-2-phi-fig \image html munster-metad-phi.png "Time evolution of the metadynamics CV during the first 2 ns of a metadynamics simulation of alanine dipeptide in vacuum." -By inspecting Figure \ref master-ISDD-3-phi-fig, we can see that the system is initialized in one of the two metastable +By inspecting Figure \ref master-ISDD-2-phi-fig, we can see that the system is initialized in one of the two metastable states of alanine dipeptide. After a while (t=0.1 ns), the system is pushed by the metadynamics bias potential to visit the other local minimum. As the simulation continues, the bias potential fills the underlying free-energy landscape, and the system is able to diffuse in the @@ -214,7 +214,7 @@ the simulation time, the instantaneous value of \f$ \phi \f$, the Gaussian width We can use the `HILLS` file to visualize the decrease of the Gaussian height during the simulation, according to the well-tempered recipe: -\anchor master-ISDD-3-phihills-fig +\anchor master-ISDD-2-phihills-fig \image html munster-metad-phihills.png "Time evolution of the Gaussian height." If we look carefully at the scale of the y-axis, we will notice that in the beginning the value @@ -225,7 +225,7 @@ in well-tempered metadynamics relates the bias potential to the free energy. \warning The fact that the Gaussian height is decreasing to zero should not be used as a measure of convergence of your metadynamics simulation! -\subsection master-ISDD-3-ex-2 Exercise 2: Estimating the free energy as a function of the metadynamics CVs +\subsection master-ISDD-2-ex-2 Exercise 2: Estimating the free energy as a function of the metadynamics CVs One can estimate the free energy as a function of the metadynamics CVs directly from the metadynamics bias potential. In order to do so, the utility \ref sum_hills can be used to sum the Gaussian kernels @@ -251,7 +251,7 @@ as well as the boundaries and bin size of the grid, by using the following \ref The result should look like this: -\anchor master-ISDD-3-metad-phifes-fig +\anchor master-ISDD-2-metad-phifes-fig \image html munster-metad-phifes.png "Estimate of the free energy as a function of the dihedral phi from a 10ns-long well-tempered metadynamics simulation." To give a preliminary assessment of the convergence of a metadynamics simulation, one can calculate the estimate of the free energy as a function @@ -267,19 +267,19 @@ plumed sum_hills --hills HILLS --stride 100 --mintozero one free energy is calculated every 100 Gaussian kernels deposited, and the global minimum is set to zero in all profiles. The resulting plot should look like the following: -\anchor master-ISDD-3-metad-phifest-fig +\anchor master-ISDD-2-metad-phifest-fig \image html munster-metad-phifest.png "Estimates of the free energy as a function of the dihedral phi calculated every 100 Gaussian kernels deposited." These two qualitative observations: -1. the system is diffusing rapidly in the entire CV space (Figure \ref master-ISDD-3-phi-fig) -2. the estimated free energy does not significantly change as a function of time (Figure \ref master-ISDD-3-metad-phifest-fig) +1. the system is diffusing rapidly in the entire CV space (Figure \ref master-ISDD-2-phi-fig) +2. the estimated free energy does not significantly change as a function of time (Figure \ref master-ISDD-2-metad-phifest-fig) suggest that the simulation __might__ be converged. \warning The two conditions listed above are necessary, but not sufficient to declare convergence. -For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref master-ISDD-3-ex-4. +For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref master-ISDD-2-ex-4. -\subsection master-ISDD-3-ex-3 Exercise 3: Reweighting (unbiasing) a metadynamics simulation +\subsection master-ISDD-2-ex-3 Exercise 3: Reweighting (unbiasing) a metadynamics simulation In the previous exercise we biased \f$\phi\f$ and computed the free energy as a function of the same variable directly from the metadynamics bias potential using the \ref sum_hills utility. @@ -397,23 +397,23 @@ gnuplot> p "ffpsi.dat" u 1:2 w lp \endverbatim You can now compare the free energies as a function of \f$ \phi \f$ calculated: -1. directly from the metadynamics bias potential using \ref sum_hills as done in \ref master-ISDD-3-ex-2; +1. directly from the metadynamics bias potential using \ref sum_hills as done in \ref master-ISDD-2-ex-2; 2. using the reweighting procedure introduced in this exercise. -The results should be identical (see Fig. \ref master-ISDD-3-fescomp-fig). +The results should be identical (see Fig. \ref master-ISDD-2-fescomp-fig). -\anchor master-ISDD-3-fescomp-fig -\image html master-ISDD-3-fescomp-fig.png "Comparison between the free energy as a function of the dihedral phi calculated from the metadynamics bias potential (bias) and by reweighting (rew)". +\anchor master-ISDD-2-fescomp-fig +\image html master-ISDD-2-fescomp-fig.png "Comparison between the free energy as a function of the dihedral phi calculated from the metadynamics bias potential (bias) and by reweighting (rew)". -\subsection master-ISDD-3-ex-4 Exercise 4: Estimating the error in free energies using block-analysis +\subsection master-ISDD-2-ex-4 Exercise 4: Estimating the error in free energies using block-analysis In the previous exercise, we calculated the _final_ bias \f$ V(s) \f$ on the entire metadynamics trajectory and we used this quantity to calculate the correct statistical weight of each frame that we need to reweight the biased simulation. In this exercise, we will see how this information can be used to calculate the error in the reconstructed free energies and assess whether our simulation is converged or not. Let's first calculate the un-biasing weights \f$w\propto\exp\left(\frac{V(s)}{k_BT}\right)\f$ from the `COLVAR_REWEIGHT` -file obtained at the end of \ref master-ISDD-3-ex-3: +file obtained at the end of \ref master-ISDD-2-ex-3: \verbatim # Find maximum value of bias to avoid numerical errors when calculating the un-biasing weights @@ -480,14 +480,14 @@ gnuplot> p "err.blocks" u 1:2 w lp \endverbatim As expected, the error increases with the block size until it reaches a plateau in correspondence of a dimension -of the block that exceeds the correlation between data points (Fig. \ref master-ISDD-3-block-phi). +of the block that exceeds the correlation between data points (Fig. \ref master-ISDD-2-block-phi). -\anchor master-ISDD-3-block-phi +\anchor master-ISDD-2-block-phi \image html trieste-4-block-phi.png "Block analysis of a metadynamics simulation using phi as CV" __What can we learn from this analysis about the convergence of the metadynamics simulation?__ -\section master-ISDD-3-conclusions Conclusions +\section master-ISDD-2-conclusions Conclusions In summary, in this tutorial you should have learned how to use PLUMED to: - Setup and run a metadynamics calculation. @@ -497,8 +497,8 @@ In summary, in this tutorial you should have learned how to use PLUMED to: */ -link: @subpage master-ISDD-3 +link: @subpage master-ISDD-2 description: This tutorial explains how to use PLUMED to run metadynamics simulations -additional-files: master-ISDD-3 +additional-files: master-ISDD-2 diff --git a/user-doc/tutorials/master-ISDD-3/diala.pdb b/user-doc/tutorials/master-ISDD-2/diala.pdb similarity index 100% rename from user-doc/tutorials/master-ISDD-3/diala.pdb rename to user-doc/tutorials/master-ISDD-2/diala.pdb diff --git a/user-doc/tutorials/master-ISDD-3/do_block_fes.py b/user-doc/tutorials/master-ISDD-2/do_block_fes.py similarity index 100% rename from user-doc/tutorials/master-ISDD-3/do_block_fes.py rename to user-doc/tutorials/master-ISDD-2/do_block_fes.py diff --git a/user-doc/tutorials/master-ISDD-3/topol.tpr b/user-doc/tutorials/master-ISDD-2/topol.tpr similarity index 100% rename from user-doc/tutorials/master-ISDD-3/topol.tpr rename to user-doc/tutorials/master-ISDD-2/topol.tpr From ccdfa92907e88bbae616c12489342a5bf8493e94 Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Sun, 2 Apr 2023 18:38:05 +0200 Subject: [PATCH 004/182] plumed version --- user-doc/tutorials/a-master-ISDD-1.txt | 6 +++--- user-doc/tutorials/a-master-ISDD-2.txt | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/user-doc/tutorials/a-master-ISDD-1.txt b/user-doc/tutorials/a-master-ISDD-1.txt index 8d16fdb525..821be318d5 100644 --- a/user-doc/tutorials/a-master-ISDD-1.txt +++ b/user-doc/tutorials/a-master-ISDD-1.txt @@ -1,4 +1,4 @@ -/** +a-master-ISDD-1.txt /** \page master-ISDD-1 Master ISDD tutorial 2023: Brief introduction to PLUMED \section master-ISDD-1-aims Aim @@ -20,7 +20,7 @@ Once this tutorial is completed, users will be able to: \section master-ISDD-1-software Software -In this and in the next tutorial, we will use two pieces of software: PLUMED version 2.7.2 and +In this and in the next tutorial, we will use two pieces of software: PLUMED version 2.8.2 and GROMACS version 2019.6. First, we need to install the software on your machine using `conda`. \subsection master-ISDD-1-install Installation @@ -205,7 +205,7 @@ tar xvzf master-ISDD-1.tar.gz Once unpacked, all the files can be found in the `master-ISDD-1` directory. To keep things clean, it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-1`. -\note This tutorial has been tested with PLUMED version 2.7.2. +\note This tutorial has been tested with PLUMED version 2.8.2. \section master-ISDD-1-ex Exercises diff --git a/user-doc/tutorials/a-master-ISDD-2.txt b/user-doc/tutorials/a-master-ISDD-2.txt index 67b0bcd986..bbb875f5be 100644 --- a/user-doc/tutorials/a-master-ISDD-2.txt +++ b/user-doc/tutorials/a-master-ISDD-2.txt @@ -34,7 +34,7 @@ tar xvzf master-ISDD-2.tar.gz Once unpacked, all the files can be found in the `master-ISDD-2` directory. To keep things clean, it is recommended to run each exercise in a separate sub-directory that you can create inside `master-ISDD-2`. -\note This tutorial has been tested with PLUMED version 2.7.2 and GROMACS version 2019.6. +\note This tutorial has been tested with PLUMED version 2.8.2 and GROMACS version 2019.6. \section master-ISDD-2-intro Introduction From eba8bfa4932fe7428e75a80443420fcd1d9c3bac Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Sun, 2 Apr 2023 20:05:47 +0200 Subject: [PATCH 005/182] =?UTF-8?q?Universit=C3=A9=20Paris=20Cit=C3=A9?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- user-doc/tutorials/a-master-ISDD-1.txt | 2 +- user-doc/tutorials/a-master-ISDD-2.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/user-doc/tutorials/a-master-ISDD-1.txt b/user-doc/tutorials/a-master-ISDD-1.txt index 821be318d5..f786ad0ef8 100644 --- a/user-doc/tutorials/a-master-ISDD-1.txt +++ b/user-doc/tutorials/a-master-ISDD-1.txt @@ -7,7 +7,7 @@ The aim of this tutorial is to introduce users to the PLUMED syntax. We will go and print simple collective variables on a pre-calculated trajectory. This tutorial has been prepared by Max Bonomi (adapting a lot of material from other tutorials and Masterclass) for the Master In Silico Drug Design, held -at Universite' de Paris on March 6th, 2023. +at Université Paris Cité on March 6th, 2023. \section master-ISDD-1-lo Objectives diff --git a/user-doc/tutorials/a-master-ISDD-2.txt b/user-doc/tutorials/a-master-ISDD-2.txt index bbb875f5be..0ce0515ddf 100644 --- a/user-doc/tutorials/a-master-ISDD-2.txt +++ b/user-doc/tutorials/a-master-ISDD-2.txt @@ -6,7 +6,7 @@ a-master-ISDD-2.txt/** The aim of this tutorial is to train users to perform and analyze metadynamics simulations with PLUMED. This tutorial has been prepared by Max Bonomi (adapting a lot of material from other tutorials) for the Master In Silico Drug Design, held -at Universite' de Paris on March 6th, 2023. +at Université Paris Cité on March 6th, 2023. \section master-ISDD-2-objectives Objectives From 64abf1f194ab521b52dac7cf34fd7615b667f9e4 Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Wed, 5 Apr 2023 17:44:41 +0200 Subject: [PATCH 006/182] remove Ex. 3 --- user-doc/tutorials/a-master-ISDD-1.txt | 54 +------------------------- 1 file changed, 1 insertion(+), 53 deletions(-) diff --git a/user-doc/tutorials/a-master-ISDD-1.txt b/user-doc/tutorials/a-master-ISDD-1.txt index f786ad0ef8..f9e62a933b 100644 --- a/user-doc/tutorials/a-master-ISDD-1.txt +++ b/user-doc/tutorials/a-master-ISDD-1.txt @@ -16,7 +16,6 @@ Once this tutorial is completed, users will be able to: - Write a simple PLUMED input file and use it with the PLUMED \ref driver to analyze a trajectory. - Print collective variables such as distances (\ref DISTANCE), torsional angles (\ref TORSION), and gyration radius (\ref GYRATION) using the \ref PRINT action. - Use \ref MOLINFO shortcuts. -- Define and use virtual atoms, such as \ref CENTER. \section master-ISDD-1-software Software @@ -324,62 +323,11 @@ You can use `gnuplot` to visualize the trajectory of the two CVs calculated with and written in the `COLVAR` file. __Are the two trajectories identical?__ -\subsection master-ISDD-1-ex-3 Exercise 3: Virtual atoms - -Sometimes, when calculating a CV, you may not want to use the positions of a number of atoms directly. -Instead you may want to define a virtual atom whose position is generated based on the positions -of a collection of other atoms. For example you might want to use the center of mass (\ref COM) or -the geometric center (\ref CENTER) of a group of atoms. - -In this exercise, you will learn how to specify virtual atoms and later use them to define a CV. -Let's start by having a look at the PLUMED input file below. - -\plumedfile -# Geometric center of first residue -first: CENTER ATOMS=1,2,3,4,5,6,7,8 -# Geometric center of last residue -last: CENTER ATOMS=427-436 - -# Distance between centers of first and last residues, with PBCs -d1: DISTANCE ATOMS=first,last -# Distance between centers of first and last residues, without PBCs -d2: DISTANCE ATOMS=first,last NOPBC - -# Print the two distances on COLVAR file every step -PRINT ARG=__FILL__ FILE=COLVAR STRIDE=__FILL__ -\endplumedfile - -The file above instructs PLUMED to: - -1. calculate the position of the virtual atom `first` as the \ref CENTER of atoms from 1 to 8; -2. calculate the position of the virtual atom `last` as the \ref CENTER of atoms from 427 to 436; -3. calculate the distance between the two virtual atoms `first` and `last` and saves it in `d1`; -4. calculate the distance (ignoring periodic boundary conditions) between the two virtual atom `first` and `last` and saves it in `d2`; -5. print the content of `d1` and `d2` in the file `COLVAR` for every frame of the trajectory. - -Notice that in the input above we have used two different ways of writing the atoms used in the \ref CENTER calculation: - -1. `ATOMS=1,2,3,4,5,6,7,8` is the explicit list of the atoms we need; -2. `ATOMS=427-436` is the range of atoms needed. - -Once you have prepared a PLUMED input file containing the above instructions, you can execute it on the trajectory `traj-broken.xtc` -by making use of the following command: - -\verbatim -plumed driver --mf_xtc traj-broken.xtc --plumed plumed.dat -\endverbatim - -Let's now analyze the output of the calculation by plotting the time series of the two CVs. -__Are they identical? What do you think is happening in those frames in which the two CVs are different?__ - -You can repeat the same analysis on `traj-whole.xtc` and compare with the previous trajectory. -__Are the results identical?__ - \section master-ISDD-1-conclusions Conclusions In summary, in this tutorial you should have learned how to use PLUMED to: - Analyze previously calculated trajectories using the \ref driver utility. -- Define virtual atoms and using \ref MOLINFO shortcuts. +- Define \ref MOLINFO shortcuts. */ From 9e1622abebe37abe9836a5b40bf38babd7eac705 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 20 Apr 2023 09:26:22 +0200 Subject: [PATCH 007/182] COSINUS doc is not compatible with MathJax --- src/tools/SwitchingFunction.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 19d2faf720..20faba476f 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -110,11 +110,11 @@ s(r) = 1 - \tanh\left( \frac{ r - d_0 }{ r_0 } \right) COSINUS -\f$ -s(r) &= 1 & if r<=d0 -s(r) &= 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } * PI ) + 1 \right) & if d0 d0+r0 -\f$ +\f{eqnarray*}{ + s(r) &= 1 & if r<=d0 \\ + s(r) &= 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } * PI ) + 1 \right) & if d0 d0+r0 +\f} {COSINUS R_0=\f$r_0\f$ D_0=\f$d_0\f$} From 9ee79ed8c2315305b4a690dc4e779940dc16fa7d Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 21 Apr 2023 09:53:56 +0200 Subject: [PATCH 008/182] the COSINUS switching function now is shown --- src/tools/SwitchingFunction.cpp | 15 ++++++++------- src/tools/SwitchingFunction.h | 2 +- 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 20faba476f..6638912840 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -36,7 +36,7 @@ Functions that measure whether values are less than a certain quantity. Switching functions \f$s(r)\f$ take a minimum of one input parameter \f$r_0\f$. For \f$r \le d_0 \quad s(r)=1.0\f$ while for \f$r > d_0\f$ the function decays smoothly to 0. -The various switching functions available in plumed differ in terms of how this decay is performed. +The various switching functions available in PLUMED differ in terms of how this decay is performed. Where there is an accepted convention in the literature (e.g. \ref COORDINATION) on the form of the switching function we use the convention as the default. However, the flexibility to use different @@ -47,7 +47,7 @@ takes an input with the following form: KEYWORD={TYPE } \endverbatim -The following table contains a list of the various switching functions that are available in plumed 2 +The following table contains a list of the various switching functions that are available in PLUMED 2 together with an example input. @@ -110,11 +110,12 @@ s(r) = 1 - \tanh\left( \frac{ r - d_0 }{ r_0 } \right) diff --git a/src/tools/SwitchingFunction.h b/src/tools/SwitchingFunction.h index 5ff28d00f5..4004210030 100644 --- a/src/tools/SwitchingFunction.h +++ b/src/tools/SwitchingFunction.h @@ -32,7 +32,7 @@ class Log; class Keywords; /// \ingroup TOOLBOX -/// Small class to compure switching functions. +/// Small class to compute switching functions. /// Switching functions are created using set() and /// then can be used with function calculate() or calculateSqr(). /// Since this is typically computed on a distance vector, From ad4962df516db47792a4c20e069d4fc77c7de189 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Sat, 22 Apr 2023 09:24:54 +0200 Subject: [PATCH 009/182] using array over using cases -TD_Mulicanonical doc --- src/tools/SwitchingFunction.cpp | 6 +++--- src/ves/TD_Multicanonical.cpp | 7 ++++++- 2 files changed, 9 insertions(+), 4 deletions(-) diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 6638912840..b6dd1820eb 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -111,9 +111,9 @@ s(r) = 1 - \tanh\left( \frac{ r - d_0 }{ r_0 } \right)
COSINUS -\f{eqnarray*}{ - s(r) &= 1 & if r<=d0 \\ - s(r) &= 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } * PI ) + 1 \right) & if d0 d0+r0 -\f} +\f$s(r) =\left\{\begin{array}{ll} + 1 & \text{if } r \leq d_0 \\ + 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } \pi ) + 1 \right) & \text{if } d_0 < r\leq d_0 + r_0 \\ + 0 & \text{if } r < d_0 + r_0 + \end{array}\right. +\f$ {COSINUS R_0=\f$r_0\f$ D_0=\f$d_0\f$}
COSINUS \f$s(r) =\left\{\begin{array}{ll} - 1 & \text{if } r \leq d_0 \\ - 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } \pi ) + 1 \right) & \text{if } d_0 < r\leq d_0 + r_0 \\ - 0 & \text{if } r < d_0 + r_0 + 1 & \mathrm{if } r \leq d_0 \\ + 0.5 \left( \cos ( \frac{ r - d_0 }{ r_0 } \pi ) + 1 \right) & \mathrm{if } d_0 < r\leq d_0 + r_0 \\ + 0 & \mathrm{if } r < d_0 + r_0 \end{array}\right. \f$ diff --git a/src/ves/TD_Multicanonical.cpp b/src/ves/TD_Multicanonical.cpp index ec16e14daf..6434ce102b 100644 --- a/src/ves/TD_Multicanonical.cpp +++ b/src/ves/TD_Multicanonical.cpp @@ -59,7 +59,12 @@ The advantage with respect to Wang-Landau is that instead of sampling the potent The algorithm works as follows. The target distribution for the potential energy is chosen to be: -MISSING EQUATION TO BE FIXED +\f[ +p(E)= \left\{\begin{array}{ll} + \frac{1}{E_2-E_1} & \mathrm{if} \quad E_1 Date: Sat, 22 Apr 2023 10:06:40 +0200 Subject: [PATCH 010/182] using array over using cases -TD_Uniform doc --- src/ves/TD_Uniform.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/ves/TD_Uniform.cpp b/src/ves/TD_Uniform.cpp index 2a4fb8fe9c..c37fede4c1 100644 --- a/src/ves/TD_Uniform.cpp +++ b/src/ves/TD_Uniform.cpp @@ -36,7 +36,14 @@ Using this keyword you can define a uniform target distribution which is a product of one-dimensional distributions \f$p_{k}(s_{k})\f$ that are uniform over a given interval \f$[a_{k},b_{k}]\f$ -MISSING EQUATION TO BE FIXED +\f[ +p_{k}(s_{k}) = +\left \{\begin{array}{ll} +\frac{1}{(b_{k}-a_{k})} & \mathrm{if} \ a_{k} \leq s_{k} \leq b_{k} \\ +&\\ +0 & \mathrm{otherwise} +\end{array}\right . +\f] The overall distribution is then given as \f[ From 4d6402c4f960ef63cbeb2bea05fbcfc047bfdc6e Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Sat, 22 Apr 2023 10:38:30 +0200 Subject: [PATCH 011/182] reinserted missing equations in VES tutorials --- user-doc/tutorials/others/ves-lugano2017-02-ves1.txt | 9 ++++++++- user-doc/tutorials/others/ves-lugano2017-03-ves2.txt | 9 ++++++++- 2 files changed, 16 insertions(+), 2 deletions(-) diff --git a/user-doc/tutorials/others/ves-lugano2017-02-ves1.txt b/user-doc/tutorials/others/ves-lugano2017-02-ves1.txt index 63362433ba..69d32a5110 100644 --- a/user-doc/tutorials/others/ves-lugano2017-02-ves1.txt +++ b/user-doc/tutorials/others/ves-lugano2017-02-ves1.txt @@ -273,7 +273,14 @@ of introducing a barrier as done in the example above, in this case we will use a uniform target distribution in the interval [0.23:0.6] nm and decaying to zero in the interval [0.6:0.8] nm. The expression is: -MISSING EQUATION TO BE FIXED +\f[ +p(s)= + \left\{\begin{array}{ll} + \frac{1}{C} \: & \mathrm{if} \: ss_0\\ + \end{array}\right . +\f] where \f$ s_0=0.6\f$ nm and \f$ \sigma=0.05\f$. To define this \f$ p(s) \f$ in Plumed the input is: diff --git a/user-doc/tutorials/others/ves-lugano2017-03-ves2.txt b/user-doc/tutorials/others/ves-lugano2017-03-ves2.txt index f64cf6ec57..c4cd94283d 100644 --- a/user-doc/tutorials/others/ves-lugano2017-03-ves2.txt +++ b/user-doc/tutorials/others/ves-lugano2017-03-ves2.txt @@ -76,7 +76,14 @@ p(s)=\frac{p_{\mathrm{WT}}(s) \, p_{\mathrm{barrier}}(s)} \f] where \f$ p_{\mathrm{WT}}(s) \f$ is the well-tempered target distribution and: -MISSING EQUATION TO BE FIXED +\f[ +p_{\mathrm{barrier}}(s)= + \left\{\begin{array}{ll} + \frac{1}{C} \: & \mathrm{if} \: ss_0\\ + \end{array}\right. +\f] with \f$ C \f$ a normalization factor. The files needed for this exercise are in the directory Example1. From 8c145a471126de91f43886688f41412b0dfd0990 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Sat, 22 Apr 2023 10:55:57 +0200 Subject: [PATCH 012/182] solved: cases renders incorrectly in pdflatex --- src/ves/TD_Uniform.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ves/TD_Uniform.cpp b/src/ves/TD_Uniform.cpp index c37fede4c1..8b40a63723 100644 --- a/src/ves/TD_Uniform.cpp +++ b/src/ves/TD_Uniform.cpp @@ -49,12 +49,12 @@ The overall distribution is then given as \f[ p(\mathbf{s}) = \prod^{d}_{k} p_{k}(s_{k}) = -\begin{cases} +\left\{\begin{array}{ll} \prod^{d}_{k} \frac{1}{(b_{k}-a_{k})} & \mathrm{if} \ a_{k} \leq s_{k} \leq b_{k} \ \mathrm{for\ all}\ k \\ \\ 0 & \mathrm{otherwise} -\end{cases} +\end{array}\right. \f] The distribution is thus uniform inside a rectangular for two arguments and a cube for a three arguments. From a98bcf5c2ac97f7f2fdd6eac95ab63603a1188b0 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 04:42:55 -0500 Subject: [PATCH 013/182] DRR: add output of zgrad for debugging and inspecting the spring forces Also with some minor cleanups of the code and docs. --- .../drr/rt-egabf/estimator.zgrad.reference | 12 + regtest/drr/rt-extract/test.zgrad.reference | 102 + .../rt-extract2dpbc/eabf2dpbc.zgrad.reference | 32403 ++++++++++++++++ .../merged.zgrad.reference | 202 + .../eabf_win1+eabf_win2.zgrad.reference | 202 + .../eabf_dist.hist.zgrad.reference | 36 + .../eabf_dist.zgrad.reference | 9 + .../drr/rt-multirep/eabf.0.zgrad.reference | 12 + .../drr/rt-multirep/eabf.1.zgrad.reference | 12 + .../drr/rt-noczar/eabf_dist.zgrad.reference | 9 + .../drr/rt-pmf1d/eabf_dist.zgrad.reference | 9 + .../rt-reflectingwall/eabf.zgrad.reference | 12 + src/drr/DRR.cpp | 46 +- src/drr/DRR.h | 2 +- src/drr/DynamicReferenceRestraining.cpp | 10 +- src/drr/drrtool.cpp | 4 +- 16 files changed, 33059 insertions(+), 23 deletions(-) create mode 100644 regtest/drr/rt-egabf/estimator.zgrad.reference create mode 100644 regtest/drr/rt-extract/test.zgrad.reference create mode 100644 regtest/drr/rt-extract2dpbc/eabf2dpbc.zgrad.reference create mode 100644 regtest/drr/rt-merge-different-dirs/merged.zgrad.reference create mode 100644 regtest/drr/rt-merge/eabf_win1+eabf_win2.zgrad.reference create mode 100644 regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference create mode 100644 regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-multirep/eabf.0.zgrad.reference create mode 100644 regtest/drr/rt-multirep/eabf.1.zgrad.reference create mode 100644 regtest/drr/rt-noczar/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference create mode 100644 regtest/drr/rt-reflectingwall/eabf.zgrad.reference diff --git a/regtest/drr/rt-egabf/estimator.zgrad.reference b/regtest/drr/rt-egabf/estimator.zgrad.reference 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73.370598492 + 1.475000000 83.308784411 + 1.485000000 86.628596169 + 1.495000000 84.672908023 + 1.505000000 97.632974859 + 1.515000000 98.653455005 + 1.525000000 93.395538500 + 1.535000000 97.294175539 + 1.545000000 87.270243030 + 1.555000000 96.231858091 + 1.565000000 106.355044973 + 1.575000000 115.535239477 + 1.585000000 112.079302224 + 1.595000000 102.910642082 + 1.605000000 99.950011368 + 1.615000000 101.161297603 + 1.625000000 100.498263280 + 1.635000000 107.400838403 + 1.645000000 102.100299668 + 1.655000000 109.442099323 + 1.665000000 112.950354525 + 1.675000000 96.525654121 + 1.685000000 88.563242037 + 1.695000000 93.974633950 + 1.705000000 100.761934865 + 1.715000000 110.826725293 + 1.725000000 101.993265770 + 1.735000000 98.144165721 + 1.745000000 89.835802809 + 1.755000000 94.491007621 + 1.765000000 91.816637831 + 1.775000000 95.559795647 + 1.785000000 107.698778227 + 1.795000000 96.934440553 + 1.805000000 95.326953100 + 1.815000000 88.036116087 + 1.825000000 88.087476170 + 1.835000000 88.339388073 + 1.845000000 97.634089866 + 1.855000000 95.417611349 + 1.865000000 92.620959418 + 1.875000000 102.786255848 + 1.885000000 109.216849528 + 1.895000000 107.793586653 + 1.905000000 92.810488508 + 1.915000000 89.727880843 + 1.925000000 89.571859351 + 1.935000000 95.186405456 + 1.945000000 88.103970919 + 1.955000000 88.274905848 + 1.965000000 74.345638129 + 1.975000000 79.709545634 + 1.985000000 79.165970826 + 1.995000000 83.954590289 + 2.005000000 82.484682769 + 2.015000000 83.481147168 + 2.025000000 75.454519491 + 2.035000000 81.800284979 + 2.045000000 89.585879265 + 2.055000000 67.610423257 + 2.065000000 69.718579281 + 2.075000000 81.667939098 + 2.085000000 94.821704081 + 2.095000000 91.431633756 + 2.105000000 83.252444820 + 2.115000000 79.388558789 + 2.125000000 70.338322715 + 2.135000000 74.422404857 + 2.145000000 73.190073860 + 2.155000000 67.210920525 + 2.165000000 92.249712619 + 2.175000000 64.220154607 + 2.185000000 52.727370026 + 2.195000000 46.707942044 + 2.205000000 39.337988889 + 2.215000000 45.395109853 + 2.225000000 50.290421401 + 2.235000000 52.474515120 + 2.245000000 36.964645992 + 2.255000000 41.071883538 + 2.265000000 43.474113213 + 2.275000000 37.793666122 + 2.285000000 46.798835658 + 2.295000000 46.127574462 + 2.305000000 41.708803533 + 2.315000000 27.963350110 + 2.325000000 31.453972257 + 2.335000000 22.333663918 + 2.345000000 20.209000500 + 2.355000000 15.342490647 + 2.365000000 20.278646595 + 2.375000000 14.757313468 + 2.385000000 15.895500975 + 2.395000000 22.250925155 + 2.405000000 25.520021410 + 2.415000000 6.307087133 + 2.425000000 7.408263856 + 2.435000000 15.307351593 + 2.445000000 2.948056202 + 2.455000000 4.013616535 + 2.465000000 23.579721279 + 2.475000000 25.427016178 + 2.485000000 5.159772528 + 2.495000000 3.168669880 + 2.505000000 1.308397610 + 2.515000000 6.411087977 + 2.525000000 -1.646704683 + 2.535000000 19.620371851 + 2.545000000 10.313078141 + 2.555000000 19.691579434 + 2.565000000 10.744040978 + 2.575000000 1.503094417 + 2.585000000 -10.965956203 + 2.595000000 5.011094827 + 2.605000000 22.361007310 + 2.615000000 9.448475934 + 2.625000000 9.606150695 + 2.635000000 13.102339525 + 2.645000000 21.684821056 + 2.655000000 14.622871121 + 2.665000000 24.422400729 + 2.675000000 20.213533509 + 2.685000000 19.813678707 + 2.695000000 17.053900169 + 2.705000000 23.011747219 + 2.715000000 12.305441180 + 2.725000000 30.479698952 + 2.735000000 16.178286904 + 2.745000000 24.314483473 + 2.755000000 28.171370286 + 2.765000000 23.668488405 + 2.775000000 18.771037181 + 2.785000000 35.141983755 + 2.795000000 22.567181751 + 2.805000000 26.823668206 + 2.815000000 23.561593049 + 2.825000000 15.382423595 + 2.835000000 19.953098210 + 2.845000000 19.950131654 + 2.855000000 6.707104612 + 2.865000000 8.886239705 + 2.875000000 9.526480667 + 2.885000000 23.474271351 + 2.895000000 42.426658299 + 2.905000000 37.767414534 + 2.915000000 30.772889924 + 2.925000000 29.898863041 + 2.935000000 28.665091038 + 2.945000000 14.298079174 + 2.955000000 17.715755934 + 2.965000000 20.602186864 + 2.975000000 10.455702998 + 2.985000000 15.373652581 + 2.995000000 23.681666985 + 3.005000000 36.811282486 + 3.015000000 42.711761124 + 3.025000000 51.543055648 + 3.035000000 34.578194008 + 3.045000000 43.126664307 + 3.055000000 49.734532827 + 3.065000000 47.048633288 + 3.075000000 36.767654561 + 3.085000000 56.331566954 + 3.095000000 74.436171127 + 3.105000000 78.017812597 + 3.115000000 69.302910908 + 3.125000000 85.506706846 + 3.135000000 98.601893739 + 3.145000000 134.814413621 + 3.155000000 146.364273061 + 3.165000000 161.473519663 + 3.175000000 147.006881804 + 3.185000000 126.560303826 + 3.195000000 99.406458652 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference new file mode 100644 index 0000000000..6f507ddb25 --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference @@ -0,0 +1,36 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.000000000 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.159289706 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.325931559 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-multirep/eabf.0.zgrad.reference b/regtest/drr/rt-multirep/eabf.0.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.0.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-multirep/eabf.1.zgrad.reference b/regtest/drr/rt-multirep/eabf.1.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.1.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-noczar/eabf_dist.zgrad.reference b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-reflectingwall/eabf.zgrad.reference b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference new file mode 100644 index 0000000000..9bd39ddbfa --- /dev/null +++ b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.08000000000000007 1.55026544226496554 3 1 +# -3.10999999999999988 1.56026544226496533 3 1 + -2.304867279 -2.329867279 0.118145205 0.009010466 + -2.304867279 -0.769601837 0.000000000 0.000000000 + -2.304867279 0.790663606 0.000000000 0.000000000 + -0.754601837 -2.329867279 0.000000000 0.000000000 + -0.754601837 -0.769601837 0.000000000 0.000000000 + -0.754601837 0.790663606 0.000000000 0.000000000 + 0.795663606 -2.329867279 0.000000000 0.000000000 + 0.795663606 -0.769601837 0.000000000 0.000000000 + 0.795663606 0.790663606 0.000000000 0.000000000 diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index efbb610b2b..5f3ef46c1f 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -160,9 +160,9 @@ bool DRRForceGrid::store(const vector &pos, const vector &f, if (isInBoundary(pos)) { if (nsamples == 0) return true; - const size_t baseaddr = sampleAddress(pos) * ndims; - samples[baseaddr / ndims] += nsamples; - auto it_fa = begin(forces) + baseaddr; + const size_t baseaddr = sampleAddress(pos); + samples[baseaddr] += nsamples; + auto it_fa = begin(forces) + baseaddr * ndims; std::transform(begin(f), end(f), it_fa, it_fa, std::plus()); return true; } else { @@ -182,8 +182,8 @@ DRRForceGrid::getAccumulatedForces(const vector &pos) const { vector result(ndims, 0); if (!isInBoundary(pos)) return result; - const size_t baseaddr = sampleAddress(pos) * ndims; - std::copy(begin(forces) + baseaddr, begin(forces) + baseaddr + ndims, + const size_t force_addr = sampleAddress(pos) * ndims; + std::copy(begin(forces) + force_addr, begin(forces) + force_addr + ndims, begin(result)); return result; } @@ -352,8 +352,8 @@ void DRRForceGrid::write1DPMF(string filename) const { } void DRRForceGrid::writeAll(const string &filename, bool addition) const { - string countname = filename + suffix + ".count"; - string gradname = filename + suffix + ".grad"; + const string countname = filename + suffix + ".count"; + const string gradname = filename + suffix + ".grad"; vector pos(ndims, 0); FILE *pGrad, *pCount; if (addition) { @@ -394,7 +394,7 @@ void DRRForceGrid::writeAll(const string &filename, bool addition) const { } void DRRForceGrid::writeDivergence(const string &filename) const { - string divname = filename + suffix + ".div"; + const string divname = filename + suffix + ".div"; vector pos(ndims, 0); FILE *pDiv; pDiv = fopen(divname.c_str(), "w"); @@ -509,28 +509,44 @@ CZAR CZAR::mergewindow(const CZAR &cWA, const CZAR &cWB) { return result; } -void CZAR:: writeZCount(const string &filename, bool addition) const { - string countname = filename + ".zcount"; +void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { + const string countname = filename + ".zcount"; + const string gradname = filename + ".zgrad"; vector pos(ndims, 0); FILE *pCount; + FILE *pGrad; if (addition) { pCount = fopen(countname.c_str(), "a"); + pGrad = fopen(gradname.c_str(), "a"); } else { pCount = fopen(countname.c_str(), "w"); + pGrad = fopen(gradname.c_str(), "w"); } - char *buffer; - buffer = (char *)malloc((sizeof(double)) * sampleSize * ndims); - setvbuf(pCount, buffer, _IOFBF, (sizeof(double)) * sampleSize * ndims); fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pCount); + fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pGrad); for (size_t i = 0; i < sampleSize; ++i) { for (size_t j = 0; j < ndims; ++j) { pos[j] = table[j][i]; fprintf(pCount, " %.9f", table[j][i]); + fprintf(pGrad, " %.9f", table[j][i]); } - fprintf(pCount, " %lu\n", getCount(pos, true)); + const size_t baseaddr = sampleAddress(pos); + const size_t current_sample = samples[baseaddr]; + fprintf(pCount, " %lu\n", current_sample); + if (current_sample == 0) { + for (size_t j = 0; j < ndims; ++j) { + fprintf(pGrad, " %.9f", 0.0); + } + } else { + for (size_t j = 0; j < ndims; ++j) { + const double grad = -1.0 * forces[baseaddr * ndims + j] / current_sample; + fprintf(pGrad, " %.9f", grad / outputunit); + } + } + fprintf(pGrad, "\n"); } fclose(pCount); - free(buffer); + fclose(pGrad); } } diff --git a/src/drr/DRR.h b/src/drr/DRR.h index 401b9cc8f3..6db4de7c4b 100644 --- a/src/drr/DRR.h +++ b/src/drr/DRR.h @@ -339,7 +339,7 @@ class CZAR : public DRRForceGrid { double getkbt() const { return kbt; } void setkbt(double p_kbt) { kbt = p_kbt; } static CZAR mergewindow(const CZAR &cWA, const CZAR &cWB); - void writeZCount(const string &filename, bool addition = false) const; + void writeZCountZGrad(const string &filename, bool addition = false) const; ~CZAR() {} private: diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index 3b4d4c0fde..af9842887a 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples @@ -354,8 +354,8 @@ DynamicReferenceRestraining::DynamicReferenceRestraining( delim(getNumberOfArguments()), outputname(""), cptname(""), outputprefix(""), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0), outputfreq(0.0), historyfreq(-1.0), isRestart(false), - useCZARestimator(true), useUIestimator(false), textoutput(false), - withExternalForce(false), withExternalFict(false), mergeHistoryFiles(false), + useCZARestimator(true), useUIestimator(false), mergeHistoryFiles(false), + textoutput(false), withExternalForce(false), withExternalFict(false), reflectingWall(getNumberOfArguments(), 0), maxFactors(getNumberOfArguments(), 1.0) { @@ -724,7 +724,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(outputprefix); if (useCZARestimator) { CZARestimator.writeAll(outputprefix); - CZARestimator.writeZCount(outputprefix); + CZARestimator.writeZCountZGrad(outputprefix); } } } @@ -738,7 +738,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(textfilename, mergeHistoryFiles); if (useCZARestimator) { CZARestimator.writeAll(textfilename, mergeHistoryFiles); - CZARestimator.writeZCount(textfilename, mergeHistoryFiles); + CZARestimator.writeZCountZGrad(textfilename, mergeHistoryFiles); } } else { const string filename = diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp index 93447fe7c2..62c574dcd3 100644 --- a/src/drr/drrtool.cpp +++ b/src/drr/drrtool.cpp @@ -167,7 +167,7 @@ void drrtool::extractdrr(const vector &filename) { if (verbosity) std::cout << "Writing CZAR estimator files..." << '\n'; czarestimator.writeAll(outputname); - czarestimator.writeZCount(outputname); + czarestimator.writeZCountZGrad(outputname); } } @@ -217,7 +217,7 @@ void drrtool::mergewindows(const vector &filename, string outputname) { << "\" is used here, which may yield unexpected behavior.\n"; } cmerged.writeAll(outputname); - cmerged.writeZCount(outputname); + cmerged.writeZCountZGrad(outputname); amerged.writeAll(outputname); } From 347cd8e77250d28001ddedff432f8d15f14f0d95 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:01:50 -0500 Subject: [PATCH 014/182] DRR: document the changes and fix the bold symbol of \xi --- CHANGES/v2.9.md | 3 +++ src/drr/DynamicReferenceRestraining.cpp | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md index 993dd5d0d1..50745f8146 100644 --- a/CHANGES/v2.9.md +++ b/CHANGES/v2.9.md @@ -33,6 +33,9 @@ This page contains changes that will end up in 2.9 - the \ref SAXS CV now includes a new very efficient and accurate hybrid SAXS (hySAXS) algorithm that can be activated using the keyword `ONEBEAD`. - a new \ref SANS CV to calculate small-angles neutron scattering has been added, including both the `ATOMISTIC` and hySAXS `ONEBEAD` approaches. +- New in DRR module: + - The module now writes the .zgrad file for inspecting and debugging the $\boldsymbol{\xi}$-averaged spring forces. + - New Patches: - Patch for gromacs 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index af9842887a..7a500964c3 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\boldsymbol{\xi}\f$, and the negative of \f$\boldsymbol{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples From 9a2999c45264c0ee1d9a572aff145751b03df8ce Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:55:51 -0500 Subject: [PATCH 015/182] DRR: Mute the codecheck warning --- src/drr/DRR.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index 5f3ef46c1f..ed03c51207 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -531,7 +531,7 @@ void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { fprintf(pGrad, " %.9f", table[j][i]); } const size_t baseaddr = sampleAddress(pos); - const size_t current_sample = samples[baseaddr]; + const auto& current_sample = samples[baseaddr]; fprintf(pCount, " %lu\n", current_sample); if (current_sample == 0) { for (size_t j = 0; j < ndims; ++j) { From 58c243071a5b9e9f3659181d770bde252606890e Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 04:42:55 -0500 Subject: [PATCH 016/182] DRR: add output of zgrad for debugging and inspecting the spring forces Also with some minor cleanups of the code and docs. --- .../drr/rt-egabf/estimator.zgrad.reference | 12 + regtest/drr/rt-extract/test.zgrad.reference | 102 + .../rt-extract2dpbc/eabf2dpbc.zgrad.reference | 32403 ++++++++++++++++ .../merged.zgrad.reference | 202 + .../eabf_win1+eabf_win2.zgrad.reference | 202 + .../eabf_dist.hist.zgrad.reference | 36 + .../eabf_dist.zgrad.reference | 9 + .../drr/rt-multirep/eabf.0.zgrad.reference | 12 + .../drr/rt-multirep/eabf.1.zgrad.reference | 12 + .../drr/rt-noczar/eabf_dist.zgrad.reference | 9 + .../drr/rt-pmf1d/eabf_dist.zgrad.reference | 9 + .../rt-reflectingwall/eabf.zgrad.reference | 12 + src/drr/DRR.cpp | 46 +- src/drr/DRR.h | 2 +- src/drr/DynamicReferenceRestraining.cpp | 10 +- src/drr/drrtool.cpp | 4 +- 16 files changed, 33059 insertions(+), 23 deletions(-) create mode 100644 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/dev/null +++ b/regtest/drr/rt-egabf/estimator.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.012486206 -0.031562202 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.337460176 0.437344946 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.417203929 0.307161099 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.519933017 0.629342445 diff --git a/regtest/drr/rt-extract/test.zgrad.reference b/regtest/drr/rt-extract/test.zgrad.reference new file mode 100644 index 0000000000..0ca3bae539 --- /dev/null +++ b/regtest/drr/rt-extract/test.zgrad.reference @@ -0,0 +1,102 @@ +# 1 +# 1.19999999999999996 0.01000000000000000 100 0 + 1.205000000 -77.598519137 + 1.215000000 -108.823994810 + 1.225000000 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2.615000000 9.448475934 + 2.625000000 9.606150695 + 2.635000000 13.102339525 + 2.645000000 21.684821056 + 2.655000000 14.622871121 + 2.665000000 24.422400729 + 2.675000000 20.213533509 + 2.685000000 19.813678707 + 2.695000000 17.053900169 + 2.705000000 23.011747219 + 2.715000000 12.305441180 + 2.725000000 30.479698952 + 2.735000000 16.178286904 + 2.745000000 24.314483473 + 2.755000000 28.171370286 + 2.765000000 23.668488405 + 2.775000000 18.771037181 + 2.785000000 35.141983755 + 2.795000000 22.567181751 + 2.805000000 26.823668206 + 2.815000000 23.561593049 + 2.825000000 15.382423595 + 2.835000000 19.953098210 + 2.845000000 19.950131654 + 2.855000000 6.707104612 + 2.865000000 8.886239705 + 2.875000000 9.526480667 + 2.885000000 23.474271351 + 2.895000000 42.426658299 + 2.905000000 37.767414534 + 2.915000000 30.772889924 + 2.925000000 29.898863041 + 2.935000000 28.665091038 + 2.945000000 14.298079174 + 2.955000000 17.715755934 + 2.965000000 20.602186864 + 2.975000000 10.455702998 + 2.985000000 15.373652581 + 2.995000000 23.681666985 + 3.005000000 36.811282486 + 3.015000000 42.711761124 + 3.025000000 51.543055648 + 3.035000000 34.578194008 + 3.045000000 43.126664307 + 3.055000000 49.734532827 + 3.065000000 47.048633288 + 3.075000000 36.767654561 + 3.085000000 56.331566954 + 3.095000000 74.436171127 + 3.105000000 78.017812597 + 3.115000000 69.302910908 + 3.125000000 85.506706846 + 3.135000000 98.601893739 + 3.145000000 134.814413621 + 3.155000000 146.364273061 + 3.165000000 161.473519663 + 3.175000000 147.006881804 + 3.185000000 126.560303826 + 3.195000000 99.406458652 diff --git a/regtest/drr/rt-merge/eabf_win1+eabf_win2.zgrad.reference b/regtest/drr/rt-merge/eabf_win1+eabf_win2.zgrad.reference new file mode 100644 index 0000000000..2436e368d7 --- /dev/null +++ b/regtest/drr/rt-merge/eabf_win1+eabf_win2.zgrad.reference @@ -0,0 +1,202 @@ +# 1 +# 1.19999999999999996 0.01000000000000000 200 0 + 1.205000000 -77.598519137 + 1.215000000 -108.823994810 + 1.225000000 -131.972146761 + 1.235000000 -141.046380721 + 1.245000000 -126.640302770 + 1.255000000 -109.306866332 + 1.265000000 -98.803985384 + 1.275000000 -84.472479933 + 1.285000000 -73.898730577 + 1.295000000 -54.928239731 + 1.305000000 -41.798972073 + 1.315000000 -42.717775018 + 1.325000000 -53.646857107 + 1.335000000 -52.020701487 + 1.345000000 -39.032463632 + 1.355000000 -41.609848514 + 1.365000000 -42.916597689 + 1.375000000 -29.905822288 + 1.385000000 -20.031658676 + 1.395000000 -4.662397806 + 1.405000000 10.483342974 + 1.415000000 26.884286849 + 1.425000000 39.532237591 + 1.435000000 57.419107967 + 1.445000000 70.463085618 + 1.455000000 68.612646053 + 1.465000000 73.370598492 + 1.475000000 83.308784411 + 1.485000000 86.628596169 + 1.495000000 84.672908023 + 1.505000000 97.632974859 + 1.515000000 98.653455005 + 1.525000000 93.395538500 + 1.535000000 97.294175539 + 1.545000000 87.270243030 + 1.555000000 96.231858091 + 1.565000000 106.355044973 + 1.575000000 115.535239477 + 1.585000000 112.079302224 + 1.595000000 102.910642082 + 1.605000000 99.950011368 + 1.615000000 101.161297603 + 1.625000000 100.498263280 + 1.635000000 107.400838403 + 1.645000000 102.100299668 + 1.655000000 109.442099323 + 1.665000000 112.950354525 + 1.675000000 96.525654121 + 1.685000000 88.563242037 + 1.695000000 93.974633950 + 1.705000000 100.761934865 + 1.715000000 110.826725293 + 1.725000000 101.993265770 + 1.735000000 98.144165721 + 1.745000000 89.835802809 + 1.755000000 94.491007621 + 1.765000000 91.816637831 + 1.775000000 95.559795647 + 1.785000000 107.698778227 + 1.795000000 96.934440553 + 1.805000000 95.326953100 + 1.815000000 88.036116087 + 1.825000000 88.087476170 + 1.835000000 88.339388073 + 1.845000000 97.634089866 + 1.855000000 95.417611349 + 1.865000000 92.620959418 + 1.875000000 102.786255848 + 1.885000000 109.216849528 + 1.895000000 107.793586653 + 1.905000000 92.810488508 + 1.915000000 89.727880843 + 1.925000000 89.571859351 + 1.935000000 95.186405456 + 1.945000000 88.103970919 + 1.955000000 88.274905848 + 1.965000000 74.345638129 + 1.975000000 79.709545634 + 1.985000000 79.165970826 + 1.995000000 83.954590289 + 2.005000000 82.484682769 + 2.015000000 83.481147168 + 2.025000000 75.454519491 + 2.035000000 81.800284979 + 2.045000000 89.585879265 + 2.055000000 67.610423257 + 2.065000000 69.718579281 + 2.075000000 81.667939098 + 2.085000000 94.821704081 + 2.095000000 91.431633756 + 2.105000000 83.252444820 + 2.115000000 79.388558789 + 2.125000000 70.338322715 + 2.135000000 74.422404857 + 2.145000000 73.190073860 + 2.155000000 67.210920525 + 2.165000000 92.249712619 + 2.175000000 64.220154607 + 2.185000000 52.727370026 + 2.195000000 46.707942044 + 2.205000000 39.337988889 + 2.215000000 45.395109853 + 2.225000000 50.290421401 + 2.235000000 52.474515120 + 2.245000000 36.964645992 + 2.255000000 41.071883538 + 2.265000000 43.474113213 + 2.275000000 37.793666122 + 2.285000000 46.798835658 + 2.295000000 46.127574462 + 2.305000000 41.708803533 + 2.315000000 27.963350110 + 2.325000000 31.453972257 + 2.335000000 22.333663918 + 2.345000000 20.209000500 + 2.355000000 15.342490647 + 2.365000000 20.278646595 + 2.375000000 14.757313468 + 2.385000000 15.895500975 + 2.395000000 22.250925155 + 2.405000000 25.520021410 + 2.415000000 6.307087133 + 2.425000000 7.408263856 + 2.435000000 15.307351593 + 2.445000000 2.948056202 + 2.455000000 4.013616535 + 2.465000000 23.579721279 + 2.475000000 25.427016178 + 2.485000000 5.159772528 + 2.495000000 3.168669880 + 2.505000000 1.308397610 + 2.515000000 6.411087977 + 2.525000000 -1.646704683 + 2.535000000 19.620371851 + 2.545000000 10.313078141 + 2.555000000 19.691579434 + 2.565000000 10.744040978 + 2.575000000 1.503094417 + 2.585000000 -10.965956203 + 2.595000000 5.011094827 + 2.605000000 22.361007310 + 2.615000000 9.448475934 + 2.625000000 9.606150695 + 2.635000000 13.102339525 + 2.645000000 21.684821056 + 2.655000000 14.622871121 + 2.665000000 24.422400729 + 2.675000000 20.213533509 + 2.685000000 19.813678707 + 2.695000000 17.053900169 + 2.705000000 23.011747219 + 2.715000000 12.305441180 + 2.725000000 30.479698952 + 2.735000000 16.178286904 + 2.745000000 24.314483473 + 2.755000000 28.171370286 + 2.765000000 23.668488405 + 2.775000000 18.771037181 + 2.785000000 35.141983755 + 2.795000000 22.567181751 + 2.805000000 26.823668206 + 2.815000000 23.561593049 + 2.825000000 15.382423595 + 2.835000000 19.953098210 + 2.845000000 19.950131654 + 2.855000000 6.707104612 + 2.865000000 8.886239705 + 2.875000000 9.526480667 + 2.885000000 23.474271351 + 2.895000000 42.426658299 + 2.905000000 37.767414534 + 2.915000000 30.772889924 + 2.925000000 29.898863041 + 2.935000000 28.665091038 + 2.945000000 14.298079174 + 2.955000000 17.715755934 + 2.965000000 20.602186864 + 2.975000000 10.455702998 + 2.985000000 15.373652581 + 2.995000000 23.681666985 + 3.005000000 36.811282486 + 3.015000000 42.711761124 + 3.025000000 51.543055648 + 3.035000000 34.578194008 + 3.045000000 43.126664307 + 3.055000000 49.734532827 + 3.065000000 47.048633288 + 3.075000000 36.767654561 + 3.085000000 56.331566954 + 3.095000000 74.436171127 + 3.105000000 78.017812597 + 3.115000000 69.302910908 + 3.125000000 85.506706846 + 3.135000000 98.601893739 + 3.145000000 134.814413621 + 3.155000000 146.364273061 + 3.165000000 161.473519663 + 3.175000000 147.006881804 + 3.185000000 126.560303826 + 3.195000000 99.406458652 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference new file mode 100644 index 0000000000..6f507ddb25 --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.hist.zgrad.reference @@ -0,0 +1,36 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.000000000 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.159289706 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.325931559 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-multirep/eabf.0.zgrad.reference b/regtest/drr/rt-multirep/eabf.0.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.0.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-multirep/eabf.1.zgrad.reference b/regtest/drr/rt-multirep/eabf.1.zgrad.reference new file mode 100644 index 0000000000..18b07e24db --- /dev/null +++ b/regtest/drr/rt-multirep/eabf.1.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.14159265358979312 2.09439510239319526 3 1 +# -3.14159265358979312 2.09439510239319526 3 1 + -2.094395102 -2.094395102 0.005123154 0.057978301 + -2.094395102 0.000000000 0.000000000 0.000000000 + -2.094395102 2.094395102 0.194668554 0.339749178 + 0.000000000 -2.094395102 0.000000000 0.000000000 + 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 2.094395102 0.000000000 0.000000000 + 2.094395102 -2.094395102 0.306073021 0.180202151 + 2.094395102 0.000000000 0.000000000 0.000000000 + 2.094395102 2.094395102 0.380310191 0.447175380 diff --git a/regtest/drr/rt-noczar/eabf_dist.zgrad.reference b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-noczar/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference new file mode 100644 index 0000000000..587854a39a --- /dev/null +++ b/regtest/drr/rt-pmf1d/eabf_dist.zgrad.reference @@ -0,0 +1,9 @@ +# 1 +# -1.00000000000000000 1.00000000000000000 7 0 + -0.500000000 0.000000000 + 0.500000000 0.000000000 + 1.500000000 -0.496740662 + 2.500000000 0.000000000 + 3.500000000 0.000000000 + 4.500000000 0.000000000 + 5.500000000 0.000000000 diff --git a/regtest/drr/rt-reflectingwall/eabf.zgrad.reference b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference new file mode 100644 index 0000000000..9bd39ddbfa --- /dev/null +++ b/regtest/drr/rt-reflectingwall/eabf.zgrad.reference @@ -0,0 +1,12 @@ +# 2 +# -3.08000000000000007 1.55026544226496554 3 1 +# -3.10999999999999988 1.56026544226496533 3 1 + -2.304867279 -2.329867279 0.118145205 0.009010466 + -2.304867279 -0.769601837 0.000000000 0.000000000 + -2.304867279 0.790663606 0.000000000 0.000000000 + -0.754601837 -2.329867279 0.000000000 0.000000000 + -0.754601837 -0.769601837 0.000000000 0.000000000 + -0.754601837 0.790663606 0.000000000 0.000000000 + 0.795663606 -2.329867279 0.000000000 0.000000000 + 0.795663606 -0.769601837 0.000000000 0.000000000 + 0.795663606 0.790663606 0.000000000 0.000000000 diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index efbb610b2b..5f3ef46c1f 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -160,9 +160,9 @@ bool DRRForceGrid::store(const vector &pos, const vector &f, if (isInBoundary(pos)) { if (nsamples == 0) return true; - const size_t baseaddr = sampleAddress(pos) * ndims; - samples[baseaddr / ndims] += nsamples; - auto it_fa = begin(forces) + baseaddr; + const size_t baseaddr = sampleAddress(pos); + samples[baseaddr] += nsamples; + auto it_fa = begin(forces) + baseaddr * ndims; std::transform(begin(f), end(f), it_fa, it_fa, std::plus()); return true; } else { @@ -182,8 +182,8 @@ DRRForceGrid::getAccumulatedForces(const vector &pos) const { vector result(ndims, 0); if (!isInBoundary(pos)) return result; - const size_t baseaddr = sampleAddress(pos) * ndims; - std::copy(begin(forces) + baseaddr, begin(forces) + baseaddr + ndims, + const size_t force_addr = sampleAddress(pos) * ndims; + std::copy(begin(forces) + force_addr, begin(forces) + force_addr + ndims, begin(result)); return result; } @@ -352,8 +352,8 @@ void DRRForceGrid::write1DPMF(string filename) const { } void DRRForceGrid::writeAll(const string &filename, bool addition) const { - string countname = filename + suffix + ".count"; - string gradname = filename + suffix + ".grad"; + const string countname = filename + suffix + ".count"; + const string gradname = filename + suffix + ".grad"; vector pos(ndims, 0); FILE *pGrad, *pCount; if (addition) { @@ -394,7 +394,7 @@ void DRRForceGrid::writeAll(const string &filename, bool addition) const { } void DRRForceGrid::writeDivergence(const string &filename) const { - string divname = filename + suffix + ".div"; + const string divname = filename + suffix + ".div"; vector pos(ndims, 0); FILE *pDiv; pDiv = fopen(divname.c_str(), "w"); @@ -509,28 +509,44 @@ CZAR CZAR::mergewindow(const CZAR &cWA, const CZAR &cWB) { return result; } -void CZAR:: writeZCount(const string &filename, bool addition) const { - string countname = filename + ".zcount"; +void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { + const string countname = filename + ".zcount"; + const string gradname = filename + ".zgrad"; vector pos(ndims, 0); FILE *pCount; + FILE *pGrad; if (addition) { pCount = fopen(countname.c_str(), "a"); + pGrad = fopen(gradname.c_str(), "a"); } else { pCount = fopen(countname.c_str(), "w"); + pGrad = fopen(gradname.c_str(), "w"); } - char *buffer; - buffer = (char *)malloc((sizeof(double)) * sampleSize * ndims); - setvbuf(pCount, buffer, _IOFBF, (sizeof(double)) * sampleSize * ndims); fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pCount); + fwrite(headers.c_str(), sizeof(char), strlen(headers.c_str()), pGrad); for (size_t i = 0; i < sampleSize; ++i) { for (size_t j = 0; j < ndims; ++j) { pos[j] = table[j][i]; fprintf(pCount, " %.9f", table[j][i]); + fprintf(pGrad, " %.9f", table[j][i]); } - fprintf(pCount, " %lu\n", getCount(pos, true)); + const size_t baseaddr = sampleAddress(pos); + const size_t current_sample = samples[baseaddr]; + fprintf(pCount, " %lu\n", current_sample); + if (current_sample == 0) { + for (size_t j = 0; j < ndims; ++j) { + fprintf(pGrad, " %.9f", 0.0); + } + } else { + for (size_t j = 0; j < ndims; ++j) { + const double grad = -1.0 * forces[baseaddr * ndims + j] / current_sample; + fprintf(pGrad, " %.9f", grad / outputunit); + } + } + fprintf(pGrad, "\n"); } fclose(pCount); - free(buffer); + fclose(pGrad); } } diff --git a/src/drr/DRR.h b/src/drr/DRR.h index 401b9cc8f3..6db4de7c4b 100644 --- a/src/drr/DRR.h +++ b/src/drr/DRR.h @@ -339,7 +339,7 @@ class CZAR : public DRRForceGrid { double getkbt() const { return kbt; } void setkbt(double p_kbt) { kbt = p_kbt; } static CZAR mergewindow(const CZAR &cWA, const CZAR &cWB); - void writeZCount(const string &filename, bool addition = false) const; + void writeZCountZGrad(const string &filename, bool addition = false) const; ~CZAR() {} private: diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index 3b4d4c0fde..af9842887a 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples @@ -354,8 +354,8 @@ DynamicReferenceRestraining::DynamicReferenceRestraining( delim(getNumberOfArguments()), outputname(""), cptname(""), outputprefix(""), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0), outputfreq(0.0), historyfreq(-1.0), isRestart(false), - useCZARestimator(true), useUIestimator(false), textoutput(false), - withExternalForce(false), withExternalFict(false), mergeHistoryFiles(false), + useCZARestimator(true), useUIestimator(false), mergeHistoryFiles(false), + textoutput(false), withExternalForce(false), withExternalFict(false), reflectingWall(getNumberOfArguments(), 0), maxFactors(getNumberOfArguments(), 1.0) { @@ -724,7 +724,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(outputprefix); if (useCZARestimator) { CZARestimator.writeAll(outputprefix); - CZARestimator.writeZCount(outputprefix); + CZARestimator.writeZCountZGrad(outputprefix); } } } @@ -738,7 +738,7 @@ void DynamicReferenceRestraining::calculate() { ABFGrid.writeAll(textfilename, mergeHistoryFiles); if (useCZARestimator) { CZARestimator.writeAll(textfilename, mergeHistoryFiles); - CZARestimator.writeZCount(textfilename, mergeHistoryFiles); + CZARestimator.writeZCountZGrad(textfilename, mergeHistoryFiles); } } else { const string filename = diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp index 93447fe7c2..62c574dcd3 100644 --- a/src/drr/drrtool.cpp +++ b/src/drr/drrtool.cpp @@ -167,7 +167,7 @@ void drrtool::extractdrr(const vector &filename) { if (verbosity) std::cout << "Writing CZAR estimator files..." << '\n'; czarestimator.writeAll(outputname); - czarestimator.writeZCount(outputname); + czarestimator.writeZCountZGrad(outputname); } } @@ -217,7 +217,7 @@ void drrtool::mergewindows(const vector &filename, string outputname) { << "\" is used here, which may yield unexpected behavior.\n"; } cmerged.writeAll(outputname); - cmerged.writeZCount(outputname); + cmerged.writeZCountZGrad(outputname); amerged.writeAll(outputname); } From 45187870a515e498fe4c367fa6ee3ead1dcf9e09 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:01:50 -0500 Subject: [PATCH 017/182] DRR: document the changes and fix the bold symbol of \xi --- CHANGES/v2.9.md | 3 +++ src/drr/DynamicReferenceRestraining.cpp | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md index 993dd5d0d1..50745f8146 100644 --- a/CHANGES/v2.9.md +++ b/CHANGES/v2.9.md @@ -33,6 +33,9 @@ This page contains changes that will end up in 2.9 - the \ref SAXS CV now includes a new very efficient and accurate hybrid SAXS (hySAXS) algorithm that can be activated using the keyword `ONEBEAD`. - a new \ref SANS CV to calculate small-angles neutron scattering has been added, including both the `ATOMISTIC` and hySAXS `ONEBEAD` approaches. +- New in DRR module: + - The module now writes the .zgrad file for inspecting and debugging the $\boldsymbol{\xi}$-averaged spring forces. + - New Patches: - Patch for gromacs 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp index af9842887a..7a500964c3 100644 --- a/src/drr/DynamicReferenceRestraining.cpp +++ b/src/drr/DynamicReferenceRestraining.cpp @@ -86,7 +86,7 @@ It may be slow. I only change the Boltzmann constant and output precision in it. For new version and issues, please see: https://github.com/fhh2626/colvars -After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\mathbf{\xi}\f$, and the negative of \f$\mathbf{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. +After running eABF/DRR, the \ref drr_tool utility can be used to extract the gradients and counts files from .drrstate. Naive(ABF) estimator's result is in .abf.grad and .abf.count files and CZAR estimator's result is in .czar.grad and .czar.count files. The additional .zcount and .zgrad files contain the number of samples of \f$\boldsymbol{\xi}\f$, and the negative of \f$\boldsymbol{\xi}\f$-averaged spring forces, respectively, which are mainly for inspecting and debugging purpose. To get PMF, the abf_integrate(https://github.com/Colvars/colvars/tree/master/colvartools) is useful for numerically integrating the .czar.grad file. \par Examples From 700164cf4ecd427bbae67efe6b3e4ad2f5e10493 Mon Sep 17 00:00:00 2001 From: HanatoK Date: Sat, 22 Apr 2023 05:55:51 -0500 Subject: [PATCH 018/182] DRR: Mute the codecheck warning --- src/drr/DRR.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp index 5f3ef46c1f..ed03c51207 100644 --- a/src/drr/DRR.cpp +++ b/src/drr/DRR.cpp @@ -531,7 +531,7 @@ void CZAR:: writeZCountZGrad(const string &filename, bool addition) const { fprintf(pGrad, " %.9f", table[j][i]); } const size_t baseaddr = sampleAddress(pos); - const size_t current_sample = samples[baseaddr]; + const auto& current_sample = samples[baseaddr]; fprintf(pCount, " %lu\n", current_sample); if (current_sample == 0) { for (size_t j = 0; j < ndims; ++j) { From ffeb740f1fae36d214fed311dedb47ed4742e253 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 24 Apr 2023 08:32:48 +0200 Subject: [PATCH 019/182] Using ubuntu 22 in tests --- .github/workflows/ci.yml | 4 +++- src/maketools/nmcheck | 3 ++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7ba2f492e9..5ad8724f6f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -15,7 +15,7 @@ env: jobs: linux: - runs-on: ubuntu-20.04 + runs-on: ubuntu-22.04 strategy: fail-fast: false matrix: @@ -46,6 +46,8 @@ jobs: echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV + # this is to avoid errors on ubuntu 22. this is overridden in intel build + echo "FC=gfortran -fallow-argument-mismatch" >> $GITHUB_ENV - name: Install generic packages run: | sudo apt-get update -qq diff --git a/src/maketools/nmcheck b/src/maketools/nmcheck index f1e55b4adb..160f6efcaa 100755 --- a/src/maketools/nmcheck +++ b/src/maketools/nmcheck @@ -2,8 +2,9 @@ # NOTE: boost have unique global symbols and using them would make plumed lib not unloadable # NOTE: also shared_ptr in some GNU library version has the same problem :-( This seems not solvable. +# NOTE: ubuntu 22 have something in the std library, I remove std:: from the checks (GB) -LIST=$(nm -C "$@" 2>/dev/null | grep " u " | grep -v "boost::" | grep -v "std::_Sp_make_shared_tag") +LIST=$(nm -C "$@" 2>/dev/null | grep " u " | grep -v "boost::" | grep -v "std::_Sp_make_shared_tag" | grep -v " std::") if test -n "$LIST" ; then From f5486b2766343be6065b9c1b572a54a6499f9b52 Mon Sep 17 00:00:00 2001 From: Pablo Piaggi Date: Thu, 27 Apr 2023 16:54:18 -0400 Subject: [PATCH 020/182] Update link to Environment Finder (#932) --- src/crystallization/EnvironmentSimilarity.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/crystallization/EnvironmentSimilarity.cpp b/src/crystallization/EnvironmentSimilarity.cpp index 2c8873c1b0..9263a020e4 100644 --- a/src/crystallization/EnvironmentSimilarity.cpp +++ b/src/crystallization/EnvironmentSimilarity.cpp @@ -93,7 +93,7 @@ Make sure your PDB file is correctly formatted as explained \ref pdbreader "in t If only one reference environment is specified then the filename should be given as argument of the keyword REFERENCE. If instead several reference environments are given, then they have to be provided in separate pdb files and given as arguments of the keywords REFERENCE_1, REFERENCE_2, etc. -If you have a reference crystal structure configuration you can use the [Environment Finder](https://mybinder.org/v2/gh/PabloPiaggi/EnvironmentFinder/master?urlpath=apps%2FApp.ipynb) app to determine the reference environments that you should use. +If you have a reference crystal structure configuration you can use the [Environment Finder](https://github.com/PabloPiaggi/EnvironmentFinder) app to determine the reference environments that you should use. \par Examples From e7c26935d8e6956e18c3487dea26f756538559eb Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Wed, 26 Apr 2023 00:42:07 +0200 Subject: [PATCH 021/182] Added regtest for changedir and list files --- regtest/basic/rt-chdir/Makefile | 1 + regtest/basic/rt-chdir/config | 8 ++++++ regtest/basic/rt-chdir/main.cpp | 41 +++++++++++++++++++++++++++ regtest/basic/rt-chdir/test.reference | 9 ++++++ 4 files changed, 59 insertions(+) create mode 100644 regtest/basic/rt-chdir/Makefile create mode 100644 regtest/basic/rt-chdir/config create mode 100644 regtest/basic/rt-chdir/main.cpp create mode 100644 regtest/basic/rt-chdir/test.reference diff --git a/regtest/basic/rt-chdir/Makefile b/regtest/basic/rt-chdir/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/basic/rt-chdir/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-chdir/config b/regtest/basic/rt-chdir/config new file mode 100644 index 0000000000..0430cac29f --- /dev/null +++ b/regtest/basic/rt-chdir/config @@ -0,0 +1,8 @@ +type=make + +function plumed_regtest_before() { +mkdir aa +touch aa/xx +touch aa/yy +} + diff --git a/regtest/basic/rt-chdir/main.cpp b/regtest/basic/rt-chdir/main.cpp new file mode 100644 index 0000000000..0d13ce32af --- /dev/null +++ b/regtest/basic/rt-chdir/main.cpp @@ -0,0 +1,41 @@ +#include "plumed/tools/Tools.h" +#include +#include +#include + +void list(std::ostream & os,const std::string & path){ + auto ls=PLMD::Tools::ls(path); + std::sort(ls.begin(),ls.end()); + for(const auto & l : ls) { + os< Date: Wed, 26 Apr 2023 23:00:11 +0200 Subject: [PATCH 022/182] Added -fno-gnu-unique This option should solve once for all the problem with gnu unique symbols. I am not 100% this option will not introduce troubles linking other C++ libraries, and thus I leave the possibility to remove it with ./configure --disable-no-gnu-unique However, problems are very unlikely considering that this is the same behavior of icpc and clang. See #549 --- configure | 69 ++++++++++++++++++++++++++++++++++++++++++++++++++++ configure.ac | 6 ++++- 2 files changed, 74 insertions(+), 1 deletion(-) diff --git a/configure b/configure index 34aae77646..cbfff8ac9a 100755 --- a/configure +++ b/configure @@ -715,6 +715,7 @@ enable_fussy enable_debug_glibcxx enable_shared enable_dependency_tracking +enable_no_gnu_unique enable_rpath enable_absolute_soname enable_absolute_install_name @@ -1401,6 +1402,8 @@ Optional Features: --enable-shared enable shared libs, default: yes --enable-dependency-tracking enable dependency tracking, default: yes + --enable-no-gnu-unique enable a flag to avoid gnu unique symbols, default: + yes --enable-rpath enable store rpath, default: no --enable-absolute-soname enable store absolute soname (Linux only - this is @@ -2725,6 +2728,24 @@ fi +no_gnu_unique= +# Check whether --enable-no-gnu-unique was given. +if test "${enable_no_gnu_unique+set}" = set; then : + enableval=$enable_no_gnu_unique; case "${enableval}" in + (yes) no_gnu_unique=true ;; + (no) no_gnu_unique=false ;; + (*) as_fn_error $? "wrong argument to --enable-no-gnu-unique" "$LINENO" 5 ;; + esac +else + case "yes" in + (yes) no_gnu_unique=true ;; + (no) no_gnu_unique=false ;; + esac + +fi + + + rpath= # Check whether --enable-rpath was given. if test "${enable_rpath+set}" = set; then : @@ -5398,7 +5419,55 @@ $as_echo "$as_me: dependency tracking enabled" >&6;} fi +if test "$no_gnu_unique" = true +then + + save_CXXFLAGS="$CXXFLAGS" + CXXFLAGS="$CXXFLAGS -fno-gnu-unique" + { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -fno-gnu-unique" >&5 +$as_echo_n "checking whether $CXX accepts -fno-gnu-unique... " >&6; } + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_cxx_try_compile "$LINENO"; then : + + cat confdefs.h - <<_ACEOF >conftest.$ac_ext +/* end confdefs.h. */ + +int +main () +{ + + ; + return 0; +} +_ACEOF +if ac_fn_cxx_try_link "$LINENO"; then : + { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 +$as_echo "yes" >&6; } +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: not linking" >&5 +$as_echo "not linking" >&6; }; CXXFLAGS="$save_CXXFLAGS" +fi +rm -f core conftest.err conftest.$ac_objext \ + conftest$ac_exeext conftest.$ac_ext + +else + { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 +$as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS" + +fi +rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext +fi #### Compulsory libraries #### # some of them might be made optional if we find that are not available in some system diff --git a/configure.ac b/configure.ac index 007574dfbe..c614ef38fe 100644 --- a/configure.ac +++ b/configure.ac @@ -289,6 +289,7 @@ PLUMED_CONFIG_ENABLE([fussy],[fussy warnings],[no]) PLUMED_CONFIG_ENABLE([debug-glibcxx],[enable boundary check],[no]) PLUMED_CONFIG_ENABLE([shared],[shared libs],[yes]) PLUMED_CONFIG_ENABLE([dependency-tracking],[dependency tracking],[yes]) +PLUMED_CONFIG_ENABLE([no-gnu-unique],[a flag to avoid gnu unique symbols],[yes]) PLUMED_CONFIG_ENABLE([rpath],[store rpath],[no]) PLUMED_CONFIG_ENABLE([absolute-soname],[store absolute soname (Linux only - this is the default behavior on OSX). Only enable for testing!],[no]) PLUMED_CONFIG_ENABLE([absolute-install-name],[store absolute relative (OSX only - disable to have a behavior similar to Linux). Only disable for testing!],[yes]) @@ -523,7 +524,10 @@ else fi - +if test "$no_gnu_unique" = true +then + PLUMED_CHECK_CXXFLAG([-fno-gnu-unique]) +fi #### Compulsory libraries #### # some of them might be made optional if we find that are not available in some system From 97cf096456afed8ad5e4f571f472060bdb315dc0 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Wed, 26 Apr 2023 16:39:41 +0200 Subject: [PATCH 023/182] Small cppcheck fix --- src/isdb/EMMI.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/isdb/EMMI.cpp b/src/isdb/EMMI.cpp index bf64240334..e8e56fcdb2 100644 --- a/src/isdb/EMMI.cpp +++ b/src/isdb/EMMI.cpp @@ -230,7 +230,7 @@ class EMMI : // calculate model GMM weights and covariances std::vector get_GMM_m(std::vector &atoms); // read data GMM file - void get_GMM_d(std::string gmm_file); + void get_GMM_d(const std::string & gmm_file); // check GMM data void check_GMM_d(const VectorGeneric<6> &cov, double w); // auxiliary method @@ -1071,7 +1071,7 @@ void EMMI::check_GMM_d(const VectorGeneric<6> &cov, double w) } // read GMM data file in PLUMED format: -void EMMI::get_GMM_d(std::string GMM_file) +void EMMI::get_GMM_d(const std::string & GMM_file) { VectorGeneric<6> cov; From ba817b6e8de64744b4178510244eb08b345ba124 Mon Sep 17 00:00:00 2001 From: Daniele Date: Sun, 14 May 2023 21:48:54 +0200 Subject: [PATCH 024/182] New warnings for METAD adn WALKERS_MPI (#931) * Test with and without MPI * WALKERS_MPI now throws without MPI initializated * test and error message now are more clear * clearer comments in the tests * added the last newline to the new files * PlumedHasMPI is now a function * camelCased plumedHasMPI * style aligned * moved files * created compiledtest type * compiled tests now support align with the other tests * Moved the new test in the basic directory * now the new test is completely aligned with the old ones * removed compiled test * updated the reference --------- Co-authored-by: Daniele Rapetti --- regtest/basic/rt-errormessages/Makefile | 1 + regtest/basic/rt-errormessages/config | 3 + .../basic/rt-errormessages/output.reference | 1 + .../rt-errormessages/testWALKERS_MPI.cpp | 77 +++++++++++++++++++ regtest/scripts/run | 2 + src/bias/MetaD.cpp | 6 ++ src/tools/Communicator.cpp | 8 ++ src/tools/Communicator.h | 3 + 8 files changed, 101 insertions(+) create mode 100644 regtest/basic/rt-errormessages/Makefile create mode 100644 regtest/basic/rt-errormessages/config create mode 100644 regtest/basic/rt-errormessages/output.reference create mode 100644 regtest/basic/rt-errormessages/testWALKERS_MPI.cpp diff --git a/regtest/basic/rt-errormessages/Makefile b/regtest/basic/rt-errormessages/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/basic/rt-errormessages/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-errormessages/config b/regtest/basic/rt-errormessages/config new file mode 100644 index 0000000000..bd3d307e4a --- /dev/null +++ b/regtest/basic/rt-errormessages/config @@ -0,0 +1,3 @@ +type=make +# this is needed because we are explicitly checking some exception message +export PLUMED_STACK_TRACE=no diff --git a/regtest/basic/rt-errormessages/output.reference b/regtest/basic/rt-errormessages/output.reference new file mode 100644 index 0000000000..63481a5d3a --- /dev/null +++ b/regtest/basic/rt-errormessages/output.reference @@ -0,0 +1 @@ +METAD WALKER_MPI : Exception thrown, correct message diff --git a/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp b/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp new file mode 100644 index 0000000000..243ab79849 --- /dev/null +++ b/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp @@ -0,0 +1,77 @@ +#include + +#include "plumed/wrapper/Plumed.h" +#include "plumed/tools/Communicator.h" + +constexpr unsigned nat=10; +//it is a struct because we don't need getter/setters (for now) +struct plumedThrowChecker{ + unsigned natoms=nat; + std::vector positions=[](unsigned natoms){ + std::vector toret(natoms*3,0.0); + for(unsigned i=0; i<3*natoms; i++) toret[i]=i; + return toret; + }(nat); + std::vector masses{nat,1.0}; + std::vector forces{3*nat,0.0}; + std::vector box{9,0.0}; + std::vector virial{9,0.0}; + ///This initializes a new plumed to test each throw in the cleanliest way possible + int checkThrow (std::ostream& out,std::string name, std::string cmd, std::string expectedMessage){ + //GIVEN an initialized Plumed interface + PLMD::Plumed plumed; + + plumed.cmd("setNatoms",&natoms); + int step=0; + plumed.cmd("setLogFile","test.log"); + plumed.cmd("init"); + plumed.cmd("setStep",&step); + plumed.cmd("setPositions",positions.data()); + plumed.cmd("setBox",box.data()); + plumed.cmd("setForces",forces.data()); + plumed.cmd("setVirial",virial.data()); + plumed.cmd("setMasses",masses.data()); + + plumed.cmd("readInputLine","d: DISTANCE ATOMS=1,2"); + plumed.cmd("readInputLine","d1: DISTANCE ATOMS={1 2}"); + ///TODO: expand with a "readInputLines" to give the possibility to test in more situations + try { + //WHEN the user ask for the given input + plumed.cmd("readInputLine",cmd.c_str()); + //THEN plumed should gracefully exit with a clear error message + } catch(PLMD::Plumed::ExceptionError &e) { //correct throw, we are happy + std::string exceptionText{e.what()}; + out << name << " : "; + if (exceptionText.find(expectedMessage) != std::string::npos) { + out << "Exception thrown, correct message\n"; + return 0; + } + + out << "Exception thrown, wrong message: " + << e.what() ; + out << "\tExpected message should contain: \"" + << expectedMessage << "\"\n"; + return 1; + } + out << "Exception not thrown\n"; + return 1; + } +}; + +int main(int, char**) { + std::ofstream out("output"); + plumedThrowChecker ptc; + //When the user aks for a WALKERS_MPI in the METAD action, + //if MPI is not installed then the user must be informed + //if MPI is installed then the comunications must be already set up + //WHEN PLUMED is not compiled with MPI or the MPI routines are not initialized + std::string expectedMessage="WALKERS_MPI flag requires MPI compilation"; + if (PLMD::Communicator::plumedHasMPI()) { + expectedMessage="WALKERS_MPI needs the communicator correctly initialized"; + } + ptc.checkThrow(out,"METAD WALKER_MPI", + "METAD ARG=d,d1 SIGMA=0.1,0.2 HEIGHT=0.1 PACE=2 RESTART=YES WALKERS_MPI", + expectedMessage); + + //add other throw messages checks +} diff --git a/regtest/scripts/run b/regtest/scripts/run index 4d3915fef4..eb1b1bdd82 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -172,8 +172,10 @@ fi if $plumed --is-installed ; then export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed info --soext)" + export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed info --soext)" else export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed info --soext)" + export PLUMED_LIB="$root/src/lib/libplumed.$($plumed info --soext)" fi if type -t plumed_regtest_before 1>/dev/null ; then plumed_regtest_before diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index 5bee48ac35..0f1e75533e 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -878,6 +878,12 @@ MetaD::MetaD(const ActionOptions& ao): // MPI version parseFlag("WALKERS_MPI",walkers_mpi_); + //If this Action is not compiled with MPI the user is informed and we exit gracefully + if(walkers_mpi_) { + plumed_assert(Communicator::plumedHasMPI()) << "Invalid walkers configuration: WALKERS_MPI flag requires MPI compilation"; + plumed_assert(Communicator::initialized()) << "Invalid walkers configuration: WALKERS_MPI needs the communicator correctly initialized."; + } + // Flying Gaussian parseFlag("FLYING_GAUSSIAN", flying_); diff --git a/src/tools/Communicator.cpp b/src/tools/Communicator.cpp index 025ebfbdf3..b1432938d3 100644 --- a/src/tools/Communicator.cpp +++ b/src/tools/Communicator.cpp @@ -28,6 +28,14 @@ namespace PLMD { +bool Communicator::plumedHasMPI() { +#ifdef __PLUMED_HAS_MPI + return true; +#else + return false; +#endif +} + Communicator::Communicator() #ifdef __PLUMED_HAS_MPI : communicator(MPI_COMM_SELF) diff --git a/src/tools/Communicator.h b/src/tools/Communicator.h index 464fbcae2a..aff4771852 100644 --- a/src/tools/Communicator.h +++ b/src/tools/Communicator.h @@ -121,6 +121,9 @@ class Communicator { } }; public: + ///Runtime acces to the __PLUMED_HAS_MPI definition + static bool plumedHasMPI(); + /// Wrapper class for MPI_Status class Status { int Get_count(MPI_Datatype)const; From 22c2a3d48fc282e9afebd21ca633807b6037a458 Mon Sep 17 00:00:00 2001 From: Daniele Date: Sun, 14 May 2023 21:48:54 +0200 Subject: [PATCH 025/182] New warnings for METAD adn WALKERS_MPI (#931) * Test with and without MPI * WALKERS_MPI now throws without MPI initializated * test and error message now are more clear * clearer comments in the tests * added the last newline to the new files * PlumedHasMPI is now a function * camelCased plumedHasMPI * style aligned * moved files * created compiledtest type * compiled tests now support align with the other tests * Moved the new test in the basic directory * now the new test is completely aligned with the old ones * removed compiled test * updated the reference --------- Co-authored-by: Daniele Rapetti --- regtest/basic/rt-errormessages/Makefile | 1 + regtest/basic/rt-errormessages/config | 3 + .../basic/rt-errormessages/output.reference | 1 + .../rt-errormessages/testWALKERS_MPI.cpp | 77 +++++++++++++++++++ regtest/scripts/run | 2 + src/bias/MetaD.cpp | 6 ++ src/tools/Communicator.cpp | 8 ++ src/tools/Communicator.h | 3 + 8 files changed, 101 insertions(+) create mode 100644 regtest/basic/rt-errormessages/Makefile create mode 100644 regtest/basic/rt-errormessages/config create mode 100644 regtest/basic/rt-errormessages/output.reference create mode 100644 regtest/basic/rt-errormessages/testWALKERS_MPI.cpp diff --git a/regtest/basic/rt-errormessages/Makefile b/regtest/basic/rt-errormessages/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/basic/rt-errormessages/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-errormessages/config b/regtest/basic/rt-errormessages/config new file mode 100644 index 0000000000..bd3d307e4a --- /dev/null +++ b/regtest/basic/rt-errormessages/config @@ -0,0 +1,3 @@ +type=make +# this is needed because we are explicitly checking some exception message +export PLUMED_STACK_TRACE=no diff --git a/regtest/basic/rt-errormessages/output.reference b/regtest/basic/rt-errormessages/output.reference new file mode 100644 index 0000000000..63481a5d3a --- /dev/null +++ b/regtest/basic/rt-errormessages/output.reference @@ -0,0 +1 @@ +METAD WALKER_MPI : Exception thrown, correct message diff --git a/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp b/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp new file mode 100644 index 0000000000..243ab79849 --- /dev/null +++ b/regtest/basic/rt-errormessages/testWALKERS_MPI.cpp @@ -0,0 +1,77 @@ +#include + +#include "plumed/wrapper/Plumed.h" +#include "plumed/tools/Communicator.h" + +constexpr unsigned nat=10; +//it is a struct because we don't need getter/setters (for now) +struct plumedThrowChecker{ + unsigned natoms=nat; + std::vector positions=[](unsigned natoms){ + std::vector toret(natoms*3,0.0); + for(unsigned i=0; i<3*natoms; i++) toret[i]=i; + return toret; + }(nat); + std::vector masses{nat,1.0}; + std::vector forces{3*nat,0.0}; + std::vector box{9,0.0}; + std::vector virial{9,0.0}; + ///This initializes a new plumed to test each throw in the cleanliest way possible + int checkThrow (std::ostream& out,std::string name, std::string cmd, std::string expectedMessage){ + //GIVEN an initialized Plumed interface + PLMD::Plumed plumed; + + plumed.cmd("setNatoms",&natoms); + int step=0; + plumed.cmd("setLogFile","test.log"); + plumed.cmd("init"); + plumed.cmd("setStep",&step); + plumed.cmd("setPositions",positions.data()); + plumed.cmd("setBox",box.data()); + plumed.cmd("setForces",forces.data()); + plumed.cmd("setVirial",virial.data()); + plumed.cmd("setMasses",masses.data()); + + plumed.cmd("readInputLine","d: DISTANCE ATOMS=1,2"); + plumed.cmd("readInputLine","d1: DISTANCE ATOMS={1 2}"); + ///TODO: expand with a "readInputLines" to give the possibility to test in more situations + try { + //WHEN the user ask for the given input + plumed.cmd("readInputLine",cmd.c_str()); + //THEN plumed should gracefully exit with a clear error message + } catch(PLMD::Plumed::ExceptionError &e) { //correct throw, we are happy + std::string exceptionText{e.what()}; + out << name << " : "; + if (exceptionText.find(expectedMessage) != std::string::npos) { + out << "Exception thrown, correct message\n"; + return 0; + } + + out << "Exception thrown, wrong message: " + << e.what() ; + out << "\tExpected message should contain: \"" + << expectedMessage << "\"\n"; + return 1; + } + out << "Exception not thrown\n"; + return 1; + } +}; + +int main(int, char**) { + std::ofstream out("output"); + plumedThrowChecker ptc; + //When the user aks for a WALKERS_MPI in the METAD action, + //if MPI is not installed then the user must be informed + //if MPI is installed then the comunications must be already set up + //WHEN PLUMED is not compiled with MPI or the MPI routines are not initialized + std::string expectedMessage="WALKERS_MPI flag requires MPI compilation"; + if (PLMD::Communicator::plumedHasMPI()) { + expectedMessage="WALKERS_MPI needs the communicator correctly initialized"; + } + ptc.checkThrow(out,"METAD WALKER_MPI", + "METAD ARG=d,d1 SIGMA=0.1,0.2 HEIGHT=0.1 PACE=2 RESTART=YES WALKERS_MPI", + expectedMessage); + + //add other throw messages checks +} diff --git a/regtest/scripts/run b/regtest/scripts/run index 4d3915fef4..eb1b1bdd82 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -172,8 +172,10 @@ fi if $plumed --is-installed ; then export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed info --soext)" + export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed info --soext)" else export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed info --soext)" + export PLUMED_LIB="$root/src/lib/libplumed.$($plumed info --soext)" fi if type -t plumed_regtest_before 1>/dev/null ; then plumed_regtest_before diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index 5bee48ac35..0f1e75533e 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -878,6 +878,12 @@ MetaD::MetaD(const ActionOptions& ao): // MPI version parseFlag("WALKERS_MPI",walkers_mpi_); + //If this Action is not compiled with MPI the user is informed and we exit gracefully + if(walkers_mpi_) { + plumed_assert(Communicator::plumedHasMPI()) << "Invalid walkers configuration: WALKERS_MPI flag requires MPI compilation"; + plumed_assert(Communicator::initialized()) << "Invalid walkers configuration: WALKERS_MPI needs the communicator correctly initialized."; + } + // Flying Gaussian parseFlag("FLYING_GAUSSIAN", flying_); diff --git a/src/tools/Communicator.cpp b/src/tools/Communicator.cpp index 025ebfbdf3..b1432938d3 100644 --- a/src/tools/Communicator.cpp +++ b/src/tools/Communicator.cpp @@ -28,6 +28,14 @@ namespace PLMD { +bool Communicator::plumedHasMPI() { +#ifdef __PLUMED_HAS_MPI + return true; +#else + return false; +#endif +} + Communicator::Communicator() #ifdef __PLUMED_HAS_MPI : communicator(MPI_COMM_SELF) diff --git a/src/tools/Communicator.h b/src/tools/Communicator.h index 464fbcae2a..aff4771852 100644 --- a/src/tools/Communicator.h +++ b/src/tools/Communicator.h @@ -121,6 +121,9 @@ class Communicator { } }; public: + ///Runtime acces to the __PLUMED_HAS_MPI definition + static bool plumedHasMPI(); + /// Wrapper class for MPI_Status class Status { int Get_count(MPI_Datatype)const; From 1f3dba83e1dc39c58eef1a180df6a16a5dc89d96 Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 16 May 2023 21:24:17 +0200 Subject: [PATCH 026/182] V2.9 - add to OPES same MPI-related error messages of METAD (#940) * better doc * METAD-like MPI error --- src/opes/ECVmultiThermalBaric.cpp | 2 +- src/opes/OPESexpanded.cpp | 4 ++++ src/opes/OPESmetad.cpp | 10 +++++++++- 3 files changed, 14 insertions(+), 2 deletions(-) diff --git a/src/opes/ECVmultiThermalBaric.cpp b/src/opes/ECVmultiThermalBaric.cpp index 17b3d07e31..056991a749 100644 --- a/src/opes/ECVmultiThermalBaric.cpp +++ b/src/opes/ECVmultiThermalBaric.cpp @@ -327,7 +327,7 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao) log.printf(" and a pressure range from PRESSURE_MIN=%g to PRESSURE_MAX=%g\n",pres_min,pres_max); if(pres_min==pres_max) log.printf(" +++ WARNING +++ if you only need a multithermal simulation it is more efficient to set it up with ECV_MULTITHERMAL\n"); - if(geom_spacing_) + if(!geom_spacing_) log.printf(" -- NO_GEOM_SPACING: inverse temperatures will be linearly spaced\n"); if(coeff_!=0) log.printf(" -- CUT_CORNER: ignoring some high temperature and low pressure values\n"); diff --git a/src/opes/OPESexpanded.cpp b/src/opes/OPESexpanded.cpp index 53ccd8b4f9..f00e1d82f2 100644 --- a/src/opes/OPESexpanded.cpp +++ b/src/opes/OPESexpanded.cpp @@ -251,6 +251,10 @@ OPESexpanded::OPESexpanded(const ActionOptions&ao) parseFlag("WALKERS_MPI",walkers_mpi); if(walkers_mpi) { + //If this Action is not compiled with MPI the user is informed and we exit gracefully + plumed_massert(Communicator::plumedHasMPI(),"Invalid walkers configuration: WALKERS_MPI flag requires MPI compilation"); + plumed_massert(Communicator::initialized(),"Invalid walkers configuration: WALKERS_MPI needs the communicator correctly initialized."); + if(comm.Get_rank()==0) //multi_sim_comm works on first rank only { NumWalkers_=multi_sim_comm.Get_size(); diff --git a/src/opes/OPESmetad.cpp b/src/opes/OPESmetad.cpp index 570642fe0b..d74db94dcf 100644 --- a/src/opes/OPESmetad.cpp +++ b/src/opes/OPESmetad.cpp @@ -306,7 +306,11 @@ void OPESmetad::registerKeywords(Keywords& keys) keys.use("ARG"); keys.add("compulsory","TEMP","-1","temperature. If not set, it is taken from MD engine, but not all MD codes provide it"); keys.add("compulsory","PACE","the frequency for kernel deposition"); - keys.add("compulsory","SIGMA","ADAPTIVE","the initial widths of the kernels. If not set, adaptive sigma will be used with the given ADAPTIVE_SIGMA_STRIDE"); + std::string info_sigma("the initial widths of the kernels"); + if(mode::explore) + info_sigma+=", divided by \\f$\\sqrt{\\gamma}\\f$"; + info_sigma+=". If not set, an adaptive sigma will be used with the given ADAPTIVE_SIGMA_STRIDE"; + keys.add("compulsory","SIGMA","ADAPTIVE",info_sigma); keys.add("compulsory","BARRIER","the free energy barrier to be overcome. It is used to set BIASFACTOR, EPSILON, and KERNEL_CUTOFF to reasonable values"); keys.add("compulsory","COMPRESSION_THRESHOLD","1","merge kernels if closer than this threshold, in units of sigma"); //extra options @@ -554,6 +558,10 @@ OPESmetad::OPESmetad(const ActionOptions& ao) parseFlag("WALKERS_MPI",walkers_mpi); if(walkers_mpi) { + //If this Action is not compiled with MPI the user is informed and we exit gracefully + plumed_massert(Communicator::plumedHasMPI(),"Invalid walkers configuration: WALKERS_MPI flag requires MPI compilation"); + plumed_massert(Communicator::initialized(),"Invalid walkers configuration: WALKERS_MPI needs the communicator correctly initialized."); + if(comm.Get_rank()==0)//multi_sim_comm works on first rank only { NumWalkers_=multi_sim_comm.Get_size(); From df02d27db14419b1e302a53c7fd88eb963ea07a7 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 15:52:33 +0200 Subject: [PATCH 027/182] added the tests --- .github/workflows/cmakeAndTest.yml | 37 +++++++++++++++++++++++++++ .github/workflows/localcmakeTests.yml | 10 ++++++++ 2 files changed, 47 insertions(+) create mode 100644 .github/workflows/cmakeAndTest.yml create mode 100644 .github/workflows/localcmakeTests.yml diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml new file mode 100644 index 0000000000..ee20ca1b09 --- /dev/null +++ b/.github/workflows/cmakeAndTest.yml @@ -0,0 +1,37 @@ +name: CMake + +on: + workflow_call: + +env: + # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) + BUILD_TYPE: Release + +jobs: + build: + # The CMake configure and build commands are platform agnostic and should work equally well on Windows or Mac. + # You can convert this to a matrix build if you need cross-platform coverage. + # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v3 + + - name: Configure CMake + # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. + # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + + - name: Build + # Build your program with the given configuration + run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} + + - name: set up environment for tests + run: source ${{github.workspace}}/build/sourceme.sh + + - name: Test + working-directory: test + + # Execute tests defined by the CMake configuration. + # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail + run: make diff --git a/.github/workflows/localcmakeTests.yml b/.github/workflows/localcmakeTests.yml new file mode 100644 index 0000000000..2792ce8e08 --- /dev/null +++ b/.github/workflows/localcmakeTests.yml @@ -0,0 +1,10 @@ +name: cmakeCI +#NB: this will be merged tin the main one or something similar +on: + pull_request: + branches: + - 'cmake' +jobs: + runBasicTests: + uses: ./.github/workflows/cmakeAndTest.yml + secrets: inherit From 1a27d58ae350553e2cb65931d7dce08c166a5049 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 15:58:51 +0200 Subject: [PATCH 028/182] TEMPORARY disabling workflow --- .github/workflows/ci.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c9b92b8a25..b50328873a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -3,6 +3,9 @@ name: CI on: push: pull_request: + #I am removing this as soon I make my branch work! + branches: + - 'master' env: # on CI, better dump stack trace in case there is an error From 27225b3588f3456cf4bbc69e9270fbc85e005683 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 15:59:53 +0200 Subject: [PATCH 029/182] hoping that work for sure --- .github/workflows/ci.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b50328873a..efe2d24b11 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -2,6 +2,9 @@ name: CI on: push: + #I am removing this as soon I make my branch work! + branches: + - 'master' pull_request: #I am removing this as soon I make my branch work! branches: From 0dc4709b3c72986946e9b634f9c12039bef09f28 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 16:04:11 +0200 Subject: [PATCH 030/182] corrected the cmake set up in the CI --- .github/workflows/cmakeAndTest.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index ee20ca1b09..aa9376d4fc 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -20,7 +20,8 @@ jobs: - name: Configure CMake # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + #set up without warnings + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules=ON -Denable_warnings_basic=OFF - name: Build # Build your program with the given configuration From 811f9909cc6c951518982e988e3b050f7e3a77db Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 16:44:16 +0200 Subject: [PATCH 031/182] updated the CI --- .github/workflows/cmakeAndTest.yml | 12 +++++++----- .gitignore | 2 +- src/CMakeLists.txt | 11 +++++++++++ 3 files changed, 19 insertions(+), 6 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index aa9376d4fc..b5aba7527b 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -21,18 +21,20 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules=ON -Denable_warnings_basic=OFF + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - - name: Build + + - name: Build and Install # Build your program with the given configuration run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} + run: cmake --install - name: set up environment for tests - run: source ${{github.workspace}}/build/sourceme.sh + run: source ${{github.workspace}}/build/src/sourceme.sh - name: Test - working-directory: test + working-directory: regtest # Execute tests defined by the CMake configuration. # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail - run: make + run: make -j1 diff --git a/.gitignore b/.gitignore index cbac3cd960..3bc2c1c899 100644 --- a/.gitignore +++ b/.gitignore @@ -24,4 +24,4 @@ makefile.dep /config.* /autom4* /stamp-h -build \ No newline at end of file +build diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index c5f3940f1d..e37aab0797 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -342,3 +342,14 @@ add_subdirectory(main) #-DCMAKE_EXPORT_COMPILE_COMMANDS=ON #thanks https://stackoverflow.com/questions/2670121/using-cmake-with-gnu-make-how-can-i-see-the-exact-commands#comment112625585_2673355 ################################################################################ + +file(CONFIGURE OUTPUT sourceme.sh + CONTENT "export PATH=\"@CMAKE_BINARY_DIR@/src/main/:$PATH\" +export LIBRARY_PATH=\"@CMAKE_BINARY_DIR@/src/:$LIBRARY_PATH\" +export LD_LIBRARY_PATH=\"@CMAKE_BINARY_DIR@/src/:$LD_LIBRARY_PATH\" +export PLUMED_KERNEL=\"@CMAKE_BINARY_DIR@/src/libplumedKernel.so\" +export PLUMED_VIMPATH=\"@CMAKE_SOURCE_DIR@/vim\" +export PYTHONPATH=\"@CMAKE_SOURCE_DIR@/python:$PYTHONPATH\"" + #ESCAPE_QUOTES + @ONLY + ) From 5ed3b7640709727894d0ab09a4b2f1968f620fb1 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 18 May 2023 16:49:00 +0200 Subject: [PATCH 032/182] CI restored --- .github/workflows/cmakeAndTest.yml | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index b5aba7527b..4cb26e1cc7 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -23,11 +23,9 @@ jobs: #set up without warnings run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - - - name: Build and Install + - name: Build # Build your program with the given configuration run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - run: cmake --install - name: set up environment for tests run: source ${{github.workspace}}/build/src/sourceme.sh From b3011a0ec78957d199c481fa79ae8bd50435dc41 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 19 May 2023 12:08:48 +0200 Subject: [PATCH 033/182] upgrading the CMake configuration for install --- CMakeLists.txt | 4 ++-- src/CMakeLists.txt | 38 +++++++++++++++++++++++++++++++------- src/blas/CMakeLists.txt | 4 ++++ src/config/CMakeLists.txt | 15 +++++++++++---- src/lapack/CMakeLists.txt | 5 +++++ src/lepton/CMakeLists.txt | 6 ++++++ src/main/CMakeLists.txt | 4 ++++ src/molfile/CMakeLists.txt | 10 ++++++++++ src/tools/CMakeLists.txt | 2 ++ src/wrapper/CMakeLists.txt | 5 +++++ 10 files changed, 80 insertions(+), 13 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 833ca58035..0f3d4e2517 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -19,11 +19,11 @@ set(PLUMED_VERSION_PATCH 0) #as now CMake is only experimental, it can be useful if you use vscode or other #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes -set(CMAKE_SKIP_INSTALL_RULES YES) +#set(CMAKE_SKIP_INSTALL_RULES YES) option(risk_accepted "CMake is experimental use at your own risk" OFF) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) - +include(GNUInstallDirs) add_subdirectory(src) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e37aab0797..50a3bb0ed3 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,7 +1,7 @@ cmake_minimum_required(VERSION 3.20.2) project(Plumed2 LANGUAGES C CXX) - +include(GNUInstallDirs) set(CMAKE_BUILD_TYPE "Release" CACHE STRING "" FORCE) set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) #some settingsvalues @@ -88,18 +88,40 @@ MACRO(SUBDIRLIST result curdir) SET(${result} ${dirlist}) ENDMACRO() -MACRO(ADDMODULETOKERNEL module_name) +macro(ADDMODULETOKERNEL module_name) + set(options "") + set(oneValueArgs "") + set(multiValueArgs SOURCES EXTRA_HEADERS) + cmake_parse_arguments(ADDMODULETOKERNEL "${options}" "${oneValueArgs}" + "${multiValueArgs}" "${ARGN}" ) + if (VERBOSE) + message("for module ${module_name}") + message("SOURCES ${ADDMODULETOKERNEL_SOURCES}") + if(ADDMODULETOKERNEL_EXTRA_HEADERS) + message("EXTRA_HEADERS ${ADDMODULETOKERNEL_EXTRA_HEADERS}") + endif() + endif() #use: ADDMODULETOKERNEL(module_name listOfSources) #Please write the source files explicitly if(${module_${module_name}} ) - set(OTHERARGS ${ARGV}) - list(REMOVE_ITEM OTHERARGS ${module_name}) - add_library(${module_name} OBJECT ${OTHERARGS} ) + add_library(${module_name} OBJECT ${ADDMODULETOKERNEL_SOURCES}) target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) list(APPEND modulesForKernel ${module_name}) set(modulesForKernel ${modulesForKernel} PARENT_SCOPE) + #add default headers + foreach(file ${ADDMODULETOKERNEL_SOURCES}) + get_filename_component(filename ${file} NAME_WE) + if (EXISTS "${CMAKE_CURRENT_LIST_DIR}/${filename}.h") + set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") + endif () + endforeach() + install (TARGETS ${module_name} + PUBLIC_HEADER + DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} + ) + endif(${module_${module_name}}) -ENDMACRO(ADDMODULETOKERNEL) +endmacro(ADDMODULETOKERNEL) MACRO(ADDMODULENEEDS module_name) #use: ADDMODULENEEDS(module_name listOfModules) @@ -324,7 +346,9 @@ target_link_libraries(archiveplumedKernel PUBLIC ) #add_library(libplumedStatic OBJECT ${KernelTargets}) #target_link_libraries(libplumedStatic INTERFACE ${modulesForKernel}) - +install (TARGETS archiveplumedKernel sharedplumedKernel + ARCHIVE LIBRARY + ) add_subdirectory(main) #print_target_property(cltools COMPILE_DEFINITIONS) diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 64762b9d5c..7a783e27b5 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -6,6 +6,10 @@ set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name} option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) ADDMODULETOKERNEL(${module_name} blas.cpp +EXTRA_HEADERS +def_external.h +def_internal.h +real.h ) #ADDMODULENEEDS(${module_name} # diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index be6a4c289a..349fa9cdd9 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -7,9 +7,9 @@ set(plumed_install_flag ON) if(plumed_install_flag) set(ISINSTALLED "true") #must go to /lib/plumed - set(PLUMED_ROOT ${CMAKE_INSTALL_PREFIX}/${program_name}) - set (htmldir ${htmldir}) - set (includedir ${includedir}) + set(PLUMED_ROOT ${CMAKE_INSTALL_PREFIX}/lib/${program_name}) + set (htmldir ${CMAKE_INSTALL_PREFIX}/share/doc/${program_name}) + set (includedir ${CMAKE_INSTALL_PREFIX}/include) set (program_name ${program_name}) set (libdir ${libdir}) configure_file(Config.inc.in ConfigInstall.inc) @@ -60,7 +60,8 @@ if(enable_zlib) endif(enable_zlib) target_link_libraries(Config PUBLIC config) -target_include_directories(Config PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) +target_include_directories(Config PRIVATE + ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) @@ -72,4 +73,10 @@ add_custom_command(OUTPUT Makefile.conf.xxd #WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} ) +set_property(TARGET Config + APPEND PROPERTY PUBLIC_HEADER ${CMAKE_CURRENT_BINARY_DIR}/version.h Config.h) +install (TARGETS Config + PUBLIC_HEADER + DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/config +) #print_target_property(ConfigInstall INCLUDE_DIRECTORIES) diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 3b1a56fb9f..3c8e51c31c 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -6,6 +6,11 @@ set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name} option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) ADDMODULETOKERNEL(${module_name} lapack.cpp + EXTRA_HEADERS + def_external.h + def_internal.h + real.h + lapack_limits.h ) ADDMODULENEEDS(${module_name} blas diff --git a/src/lepton/CMakeLists.txt b/src/lepton/CMakeLists.txt index 02ee3885e1..2211f5b827 100644 --- a/src/lepton/CMakeLists.txt +++ b/src/lepton/CMakeLists.txt @@ -9,6 +9,12 @@ ExpressionTreeNode.cpp Operation.cpp ParsedExpression.cpp Parser.cpp +EXTRA_HEADERS +CustomFunction.h +Exception.h +Lepton.h +MSVC_erfc.h +windowsIncludes.h ) ADDMODULENEEDS(${module_name} asmjit diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 5d6fc8d30f..d54af554a0 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -38,6 +38,10 @@ set_target_properties(plumed_bin_runtime ) target_include_directories(plumed_bin_runtime PRIVATE ${PLUMED_SRC}) +install (TARGETS plumed_bin +RUNTIME +DESTINATION ${CMAKE_INSTALL_BINDIR}) + #consider adding install manifest: #install(CODE "string(REPLACE \";\" \"\\n\" MY_CMAKE_INSTALL_MANIFEST_CONTENT \"\$\{CMAKE_INSTALL_MANIFEST_FILES\}\")\n\ # file(WRITE my_install_manifest.txt \"\$\{MY_CMAKE_INSTALL_MANIFEST_CONTENT\}\")") diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index 04446ce989..5908084781 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -9,6 +9,16 @@ crdplugin.cpp dcdplugin.cpp gromacsplugin.cpp pdbplugin.cpp +EXTRA_HEADERS +endianswap.h +fastio.h +Gromacs.h +largefiles.h +libmolfile_plugin.h +molfile_plugin.h +periodic_table.h +readpdb.h +vmdplugin.h ) # to find external molfile list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") diff --git a/src/tools/CMakeLists.txt b/src/tools/CMakeLists.txt index 847b8e9b70..90601e4064 100644 --- a/src/tools/CMakeLists.txt +++ b/src/tools/CMakeLists.txt @@ -51,6 +51,8 @@ Tree.cpp TypesafePtr.cpp Units.cpp Vector.cpp +EXTRA_HEADERS +File.h ) ADDMODULENEEDS(${module_name} core lapack lepton diff --git a/src/wrapper/CMakeLists.txt b/src/wrapper/CMakeLists.txt index 11c80110df..5c3ad9921a 100644 --- a/src/wrapper/CMakeLists.txt +++ b/src/wrapper/CMakeLists.txt @@ -5,8 +5,13 @@ add_library(PlumedStaticWrapper OBJECT PlumedStatic.cpp) add_library(PlumedDynamicWrapper OBJECT Plumed.c) foreach(lib PlumedStaticWrapper PlumedDynamicWrapper) target_link_libraries(${lib} PUBLIC config) + set_property(TARGET ${lib} APPEND PROPERTY PUBLIC_HEADER "Plumed.h") endforeach(lib PlumedStaticWrapper PlumedDynamicWrapper) +install (TARGETS PlumedDynamicWrapper +PUBLIC_HEADER +DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} +) #add here the lib so and the lib static for Plumed.so and PlumedKernel.so #find a way to add all the activated libraries here or add them to tha main CMakeList.txt? From e623a66770957188966f0662afd99d8ac13d4d15 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 19 May 2023 12:24:05 +0200 Subject: [PATCH 034/182] Now the CMakeFiles are compatible with the new macro --- src/adjmat/CMakeLists.txt | 1 + src/analysis/CMakeLists.txt | 1 + src/annfunc/CMakeLists.txt | 1 + src/asmjit/CMakeLists.txt | 1 + src/bias/CMakeLists.txt | 1 + src/blas/CMakeLists.txt | 1 + src/cltools/CMakeLists.txt | 1 + src/colvar/CMakeLists.txt | 1 + src/core/CMakeLists.txt | 1 + src/crystallization/CMakeLists.txt | 1 + src/dimred/CMakeLists.txt | 1 + src/drr/CMakeLists.txt | 1 + src/eds/CMakeLists.txt | 1 + src/fisst/CMakeLists.txt | 1 + src/function/CMakeLists.txt | 1 + src/funnel/CMakeLists.txt | 1 + src/generic/CMakeLists.txt | 1 + src/gridtools/CMakeLists.txt | 1 + src/isdb/CMakeLists.txt | 1 + src/lapack/CMakeLists.txt | 1 + src/lepton/CMakeLists.txt | 1 + src/logmfd/CMakeLists.txt | 1 + src/manyrestraints/CMakeLists.txt | 1 + src/mapping/CMakeLists.txt | 1 + src/maze/CMakeLists.txt | 1 + src/membranefusion/CMakeLists.txt | 1 + src/molfile/CMakeLists.txt | 1 + src/multicolvar/CMakeLists.txt | 1 + src/opes/CMakeLists.txt | 1 + src/pamm/CMakeLists.txt | 1 + src/piv/CMakeLists.txt | 1 + src/pytorch/CMakeLists.txt | 1 + src/reference/CMakeLists.txt | 1 + src/s2cm/CMakeLists.txt | 1 + src/sasa/CMakeLists.txt | 1 + src/secondarystructure/CMakeLists.txt | 1 + src/setup/CMakeLists.txt | 1 + src/tools/CMakeLists.txt | 1 + src/vatom/CMakeLists.txt | 1 + src/ves/CMakeLists.txt | 1 + src/vesselbase/CMakeLists.txt | 1 + src/xdrfile/CMakeLists.txt | 1 + 42 files changed, 42 insertions(+) diff --git a/src/adjmat/CMakeLists.txt b/src/adjmat/CMakeLists.txt index 8ecf5caf4b..97796b9417 100644 --- a/src/adjmat/CMakeLists.txt +++ b/src/adjmat/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "adjmat") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES ActionWithInputMatrix.cpp AdjacencyMatrixBase.cpp AdjacencyMatrixVessel.cpp diff --git a/src/analysis/CMakeLists.txt b/src/analysis/CMakeLists.txt index 77aea99e1d..68572eea00 100644 --- a/src/analysis/CMakeLists.txt +++ b/src/analysis/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "analysis") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES AnalysisBase.cpp Average.cpp AverageVessel.cpp diff --git a/src/annfunc/CMakeLists.txt b/src/annfunc/CMakeLists.txt index 6267c04a6e..4b70954350 100644 --- a/src/annfunc/CMakeLists.txt +++ b/src/annfunc/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "annfunc") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES ANN.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index c862d8307d..fcccd3a77d 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "asmjit") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} +SOURCES arch.cpp assembler.cpp codebuilder.cpp diff --git a/src/bias/CMakeLists.txt b/src/bias/CMakeLists.txt index f5fbaeea4e..313afb82fc 100644 --- a/src/bias/CMakeLists.txt +++ b/src/bias/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "bias") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ABMD.cpp Bias.cpp BiasValue.cpp diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 7a783e27b5..4097537fef 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -5,6 +5,7 @@ string(TOUPPER ${module_name} externalLib) set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) ADDMODULETOKERNEL(${module_name} +SOURCES blas.cpp EXTRA_HEADERS def_external.h diff --git a/src/cltools/CMakeLists.txt b/src/cltools/CMakeLists.txt index 8a96a169dd..d55e3757de 100644 --- a/src/cltools/CMakeLists.txt +++ b/src/cltools/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "cltools") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES CLTool.cpp Completion.cpp Driver.cpp diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index 8932253ff7..faaf236bf4 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "colvar") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES Angle.cpp Cell.cpp Colvar.cpp diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt index 417ae4a84e..38bc8eb8e4 100644 --- a/src/core/CMakeLists.txt +++ b/src/core/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "core") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} +SOURCES ActionAnyorder.cpp ActionAtomistic.cpp Action.cpp diff --git a/src/crystallization/CMakeLists.txt b/src/crystallization/CMakeLists.txt index ece9070535..58c30a743c 100644 --- a/src/crystallization/CMakeLists.txt +++ b/src/crystallization/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "crystallization") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES BondOrientation.cpp CubicHarmonicBase.cpp EnvironmentSimilarity.cpp diff --git a/src/dimred/CMakeLists.txt b/src/dimred/CMakeLists.txt index 3495bd78d3..f1ac4a6e35 100644 --- a/src/dimred/CMakeLists.txt +++ b/src/dimred/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "dimred") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES ClassicalMultiDimensionalScaling.cpp DimensionalityReductionBase.cpp OutputPCAProjections.cpp diff --git a/src/drr/CMakeLists.txt b/src/drr/CMakeLists.txt index fc3ec19df5..08c9accb8d 100644 --- a/src/drr/CMakeLists.txt +++ b/src/drr/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "drr") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES colvar_UIestimator.cpp DRR.cpp drrtool.cpp diff --git a/src/eds/CMakeLists.txt b/src/eds/CMakeLists.txt index 221e011a0a..45a8ba1b71 100644 --- a/src/eds/CMakeLists.txt +++ b/src/eds/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "eds") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES EDS.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/fisst/CMakeLists.txt b/src/fisst/CMakeLists.txt index 1b806611a4..90b46ff48f 100644 --- a/src/fisst/CMakeLists.txt +++ b/src/fisst/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "fisst") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES FISST.cpp legendre_rule_fast.cpp ) diff --git a/src/function/CMakeLists.txt b/src/function/CMakeLists.txt index 071fbe6ea0..4a38a96293 100644 --- a/src/function/CMakeLists.txt +++ b/src/function/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "function") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES Combine.cpp Custom.cpp Ensemble.cpp diff --git a/src/funnel/CMakeLists.txt b/src/funnel/CMakeLists.txt index deef6a0004..e66c4ec89c 100644 --- a/src/funnel/CMakeLists.txt +++ b/src/funnel/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "funnel") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES FPS.cpp Funnel.cpp ) diff --git a/src/generic/CMakeLists.txt b/src/generic/CMakeLists.txt index 3268261a99..6389329f7d 100644 --- a/src/generic/CMakeLists.txt +++ b/src/generic/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "generic") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES Debug.cpp DumpAtoms.cpp DumpDerivatives.cpp diff --git a/src/gridtools/CMakeLists.txt b/src/gridtools/CMakeLists.txt index f4509e644b..e993b8ec67 100644 --- a/src/gridtools/CMakeLists.txt +++ b/src/gridtools/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "gridtools") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ActionWithGrid.cpp ActionWithInputGrid.cpp ActionWithIntegral.cpp diff --git a/src/isdb/CMakeLists.txt b/src/isdb/CMakeLists.txt index 8c9294a0ee..c86a1e91d9 100644 --- a/src/isdb/CMakeLists.txt +++ b/src/isdb/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "isdb") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES Caliber.cpp CS2Backbone.cpp EMMI.cpp diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 3c8e51c31c..e61c434486 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -5,6 +5,7 @@ string(TOUPPER ${module_name} externalLib) set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) ADDMODULETOKERNEL(${module_name} +SOURCES lapack.cpp EXTRA_HEADERS def_external.h diff --git a/src/lepton/CMakeLists.txt b/src/lepton/CMakeLists.txt index 2211f5b827..00b7805a2c 100644 --- a/src/lepton/CMakeLists.txt +++ b/src/lepton/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "lepton") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} +SOURCES CompiledExpression.cpp ExpressionProgram.cpp ExpressionTreeNode.cpp diff --git a/src/logmfd/CMakeLists.txt b/src/logmfd/CMakeLists.txt index 86114033e8..db3dff5218 100644 --- a/src/logmfd/CMakeLists.txt +++ b/src/logmfd/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "logmfd") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES LogMFD.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/manyrestraints/CMakeLists.txt b/src/manyrestraints/CMakeLists.txt index dcd8c54097..d60e76a8df 100644 --- a/src/manyrestraints/CMakeLists.txt +++ b/src/manyrestraints/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "manyrestraints") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES LWalls.cpp ManyRestraintsBase.cpp UWalls.cpp diff --git a/src/mapping/CMakeLists.txt b/src/mapping/CMakeLists.txt index 5a173fae9e..0426c8577f 100644 --- a/src/mapping/CMakeLists.txt +++ b/src/mapping/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "mapping") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES AdaptivePath.cpp Mapping.cpp PathBase.cpp diff --git a/src/maze/CMakeLists.txt b/src/maze/CMakeLists.txt index 7c5ceaebe0..d9bd9aaeab 100644 --- a/src/maze/CMakeLists.txt +++ b/src/maze/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "maze") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES Core.cpp Loss.cpp Member.cpp diff --git a/src/membranefusion/CMakeLists.txt b/src/membranefusion/CMakeLists.txt index dfbaf9a820..5affdf88d9 100644 --- a/src/membranefusion/CMakeLists.txt +++ b/src/membranefusion/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "membranefusion") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES FusionPoreExpansionP.cpp FusionPoreNucleationP.cpp MemFusionP.cpp diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index 5908084781..0166f02f6c 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -5,6 +5,7 @@ string(TOUPPER ${module_name} externalLib) option(useExternal_${module_name} "enable search for external ${module_name}, default OFF" OFF) option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES crdplugin.cpp dcdplugin.cpp gromacsplugin.cpp diff --git a/src/multicolvar/CMakeLists.txt b/src/multicolvar/CMakeLists.txt index b3efda7305..77b78c8ce3 100644 --- a/src/multicolvar/CMakeLists.txt +++ b/src/multicolvar/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "multicolvar") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ActionVolume.cpp AlphaBeta.cpp Angles.cpp diff --git a/src/opes/CMakeLists.txt b/src/opes/CMakeLists.txt index e91ba69ecf..cc42df2010 100644 --- a/src/opes/CMakeLists.txt +++ b/src/opes/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "opes") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES ECVcustom.cpp ECVlinear.cpp ECVmultiThermalBaric.cpp diff --git a/src/pamm/CMakeLists.txt b/src/pamm/CMakeLists.txt index be8a6fe0b2..7550453b63 100644 --- a/src/pamm/CMakeLists.txt +++ b/src/pamm/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "pamm") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES HBPammHydrogens.cpp HBPammMatrix.cpp HBPammObject.cpp diff --git a/src/piv/CMakeLists.txt b/src/piv/CMakeLists.txt index 4d5a1d87e3..dc040e04b0 100644 --- a/src/piv/CMakeLists.txt +++ b/src/piv/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "piv") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES PIV.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/pytorch/CMakeLists.txt b/src/pytorch/CMakeLists.txt index c05b7ef52d..b947c2641f 100644 --- a/src/pytorch/CMakeLists.txt +++ b/src/pytorch/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "pytorch") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES PytorchModel.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/reference/CMakeLists.txt b/src/reference/CMakeLists.txt index 99ed09767d..cb3f47fdbc 100644 --- a/src/reference/CMakeLists.txt +++ b/src/reference/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "reference") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ArgumentOnlyDistance.cpp Direction.cpp DotProductDistance.cpp diff --git a/src/s2cm/CMakeLists.txt b/src/s2cm/CMakeLists.txt index 0106d72ed7..cd94ee941c 100644 --- a/src/s2cm/CMakeLists.txt +++ b/src/s2cm/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "s2cm") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES S2ContactModel.cpp ) ADDMODULENEEDS(${module_name} diff --git a/src/sasa/CMakeLists.txt b/src/sasa/CMakeLists.txt index 1ef887148f..79bdde41e3 100644 --- a/src/sasa/CMakeLists.txt +++ b/src/sasa/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "sasa") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES Sasa.cpp sasa_HASEL.cpp sasa_LCPO.cpp diff --git a/src/secondarystructure/CMakeLists.txt b/src/secondarystructure/CMakeLists.txt index a03b05b0e2..307253b14b 100644 --- a/src/secondarystructure/CMakeLists.txt +++ b/src/secondarystructure/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "secondarystructure") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES AlphaRMSD.cpp AntibetaRMSD.cpp ParabetaRMSD.cpp diff --git a/src/setup/CMakeLists.txt b/src/setup/CMakeLists.txt index e3872afc70..4cf215eeac 100644 --- a/src/setup/CMakeLists.txt +++ b/src/setup/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "setup") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES Load.cpp Restart.cpp Units.cpp diff --git a/src/tools/CMakeLists.txt b/src/tools/CMakeLists.txt index 90601e4064..dd4d53043e 100644 --- a/src/tools/CMakeLists.txt +++ b/src/tools/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "tools") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} +SOURCES Angle.cpp AtomNumber.cpp BiasRepresentation.cpp diff --git a/src/vatom/CMakeLists.txt b/src/vatom/CMakeLists.txt index a366a06394..07969c4209 100644 --- a/src/vatom/CMakeLists.txt +++ b/src/vatom/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "vatom") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ActionWithVirtualAtom.cpp Center.cpp FixedAtom.cpp diff --git a/src/ves/CMakeLists.txt b/src/ves/CMakeLists.txt index b3d415f546..40a73a32cc 100644 --- a/src/ves/CMakeLists.txt +++ b/src/ves/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "ves") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} +SOURCES BasisFunctions.cpp BF_Chebyshev.cpp BF_Combined.cpp diff --git a/src/vesselbase/CMakeLists.txt b/src/vesselbase/CMakeLists.txt index 59a1c11cad..0e212d83ab 100644 --- a/src/vesselbase/CMakeLists.txt +++ b/src/vesselbase/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "vesselbase") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES ActionWithAveraging.cpp ActionWithInputVessel.cpp ActionWithVessel.cpp diff --git a/src/xdrfile/CMakeLists.txt b/src/xdrfile/CMakeLists.txt index ec1e759de9..c960d84bd0 100644 --- a/src/xdrfile/CMakeLists.txt +++ b/src/xdrfile/CMakeLists.txt @@ -3,6 +3,7 @@ set (module_name "xdrfile") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} +SOURCES xdrfile.cpp xdrfile_trr.cpp xdrfile_xtc.cpp From a5d6d9813e10b141de33bda6abb33a6765d33c88 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 19 May 2023 12:45:14 +0200 Subject: [PATCH 035/182] all the includes are installed where is needed --- src/CMakeLists.txt | 4 +++- src/asmjit/CMakeLists.txt | 19 +++++++++++++++++++ 2 files changed, 22 insertions(+), 1 deletion(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 50a3bb0ed3..135e43ac57 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -115,11 +115,13 @@ macro(ADDMODULETOKERNEL module_name) set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") endif () endforeach() + if(ADDMODULETOKERNEL_EXTRA_HEADERS) + set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) + endif() install (TARGETS ${module_name} PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} ) - endif(${module_${module_name}}) endmacro(ADDMODULETOKERNEL) diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index fcccd3a77d..57036f8a2e 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -34,6 +34,25 @@ x86operand.cpp x86operand_regs.cpp x86regalloc.cpp zone.cpp +EXTRA_HEADERS +arm.h +asmjit_apibegin.h +asmjit_apiend.h +asmjit_build.h +asmjit.h +base.h +misc_p.h +moved_string.h +regalloc_p.h +simdtypes.h +x86emitter.h +x86globals.h +x86.h +x86instimpl_p.h +x86internal_p.h +x86logging_p.h +x86misc.h +x86regalloc_p.h ) ADDMODULENEEDS(${module_name} From c5f0127485acc9392f9389149b493a9a7a795e13 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 19 May 2023 12:46:25 +0200 Subject: [PATCH 036/182] added installation to the CI --- .github/workflows/cmakeAndTest.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 4cb26e1cc7..0356dfcc0c 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -26,6 +26,9 @@ jobs: - name: Build # Build your program with the given configuration run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} + + - name: Install + run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - name: set up environment for tests run: source ${{github.workspace}}/build/src/sourceme.sh From 832a033738b96a06564ff8b5c9d05c6157e4313f Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Sun, 21 May 2023 19:02:20 +0200 Subject: [PATCH 037/182] Added GPUMD Reported by Zheyong Fan --- user-doc/Introduction.md | 1 + 1 file changed, 1 insertion(+) diff --git a/user-doc/Introduction.md b/user-doc/Introduction.md index be7498a8d3..93ee3b14e8 100644 --- a/user-doc/Introduction.md +++ b/user-doc/Introduction.md @@ -45,6 +45,7 @@ As far as we know, the following MD codes can be used with PLUMED out of the box - [DFTB+](https://www.dftbplus.org/), since release 20.1. - [Metalwalls](https://gitlab.com/ampere2/metalwalls) - [ASE](https://wiki.fysik.dtu.dk/ase/) +- [GPUMD](https://gpumd.org/) Please refer to the documentation of the MD code to know how to use it with the latest PLUMED release. If you maintain another MD code that is PLUMED-ready let us know and we will add it to this list. From 2d75ea171b00bcd9ff9ef149e50873122cddd0a9 Mon Sep 17 00:00:00 2001 From: Giovanni Date: Mon, 22 May 2023 12:15:28 +0200 Subject: [PATCH 038/182] It looks like this test does not really use MPI (#942) --- regtest/multicolvar/rt-link/config | 1 - regtest/multicolvar/rt-link/main.cpp | 1 - 2 files changed, 2 deletions(-) diff --git a/regtest/multicolvar/rt-link/config b/regtest/multicolvar/rt-link/config index abdecb652a..df1f95bf3e 100644 --- a/regtest/multicolvar/rt-link/config +++ b/regtest/multicolvar/rt-link/config @@ -1,2 +1 @@ -mpiprocs=2 type=make diff --git a/regtest/multicolvar/rt-link/main.cpp b/regtest/multicolvar/rt-link/main.cpp index 15702c0f00..5e3a505eac 100644 --- a/regtest/multicolvar/rt-link/main.cpp +++ b/regtest/multicolvar/rt-link/main.cpp @@ -1,4 +1,3 @@ -#include "mpi.h" #include "plumed/tools/Communicator.h" #include "plumed/tools/Tools.h" #include "plumed/tools/Vector.h" From 5d18cc3e44ccd3c67133d941078373b61c22f985 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 22 May 2023 12:38:33 +0200 Subject: [PATCH 039/182] installing the Template.cpp --- .gitignore | 1 - src/colvar/CMakeLists.txt | 4 ++++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 3bc2c1c899..e85ec29741 100644 --- a/.gitignore +++ b/.gitignore @@ -24,4 +24,3 @@ makefile.dep /config.* /autom4* /stamp-h -build diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index faaf236bf4..509dbe4fd7 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -42,3 +42,7 @@ ADDMODULENEEDS(${module_name} ADDMODULEDEPENDENCIES(${module_name} reference #tools core ) + +#this installs the Template.cpp example colvar +install(FILES Template.cpp + DESTINATION lib/plumed/src/colvar) \ No newline at end of file From 92609aee6ed13880e095196987866dbf96a2bbcf Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 22 May 2023 12:28:48 +0200 Subject: [PATCH 040/182] Removed useless command I think this remained from previous versions. --- regtest/scripts/run | 1 - 1 file changed, 1 deletion(-) diff --git a/regtest/scripts/run b/regtest/scripts/run index 4d3915fef4..60bd0b91cb 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -194,7 +194,6 @@ case "$type" in $mpi $valgrind $plumed sum_hills $arg > out 2> err ;; (make) - $plumed info --configuration > Makefile.conf $plumed --is-installed || ln -s "$root/src" plumed if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c ; then cat <($plumed info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make > Makefile From 95cc6ebff9b668138dd352bb08e4b8959173ce8c Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 22 May 2023 14:09:13 +0200 Subject: [PATCH 041/182] Made plumed calls in regtests more robust The executable called to inspect the configuration should always be called with the --no-mpi option. This solves the rockylinux problems reported here: https://github.com/plumed/plumed2/pull/933#issuecomment-1556302511 --- regtest/scripts/run | 31 ++++++++++++++++++------------- 1 file changed, 18 insertions(+), 13 deletions(-) diff --git a/regtest/scripts/run b/regtest/scripts/run index 60bd0b91cb..375438458d 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -58,9 +58,14 @@ echo "++ Arguments: $arg" echo "++ Processors: $mpiprocs" mpi=env + +# this is the executable used for running the tests: plumed="${PLUMED_PROGRAM_NAME:-plumed}" -root=$($plumed --no-mpi info --root) +# this is the executable used for getting the configuration: +plumed_nompi="$plumed --no-mpi" + +root=$($plumed_nompi info --root) if test -z "$root" ; then echo "FAILURE: plumed executable not available" @@ -76,16 +81,16 @@ cd - if ((mpiprocs>0)); then mpi="" -if $plumed --no-mpi config -q mpiexec +if $plumed_nompi config -q mpiexec then - mpi="$($plumed --no-mpi config mpiexec)" + mpi="$($plumed_nompi config mpiexec)" fi if test -z "$mpi" ; then mpi="${PLUMED_MPIRUN:-mpirun}" fi mpi="$mpi -np $mpiprocs" -if ! $plumed config -q has mpi +if ! $plumed_nompi config -q has mpi then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then @@ -122,7 +127,7 @@ fi for need in $plumed_needs do echo "Checking for $need" - if ! $plumed config -q has $need + if ! $plumed_nompi config -q has $need then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then @@ -140,7 +145,7 @@ done for module in $plumed_modules do echo "Checking for $module" - if ! $plumed config -q module $module + if ! $plumed_nompi config -q module $module then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then @@ -170,10 +175,10 @@ if type -t plumed_custom_skip 1>/dev/null ; then fi fi -if $plumed --is-installed ; then - export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed info --soext)" +if $plumed_nompi --is-installed ; then + export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" else - export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed info --soext)" + export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" fi if type -t plumed_regtest_before 1>/dev/null ; then plumed_regtest_before @@ -194,11 +199,11 @@ case "$type" in $mpi $valgrind $plumed sum_hills $arg > out 2> err ;; (make) - $plumed --is-installed || ln -s "$root/src" plumed + $plumed_nompi --is-installed || ln -s "$root/src" plumed if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c ; then - cat <($plumed info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make > Makefile + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make > Makefile else - cat <($plumed info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make > Makefile + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make > Makefile fi if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 ; then if make print-fortran | grep "FC=$" 1>/dev/null ; then @@ -270,7 +275,7 @@ EOF ;; (python) # make sure the right python module is in the path based on plumed root - PYTHONPATH="$root/python:$PYTHONPATH" $($plumed config python_bin) $arg > out 2> err + PYTHONPATH="$root/python:$PYTHONPATH" $($plumed_nompi config python_bin) $arg > out 2> err ;; (*) echo "FAILURE: unknown test type" ; exit 1 ;; esac From 13b352ff278dea9f2d31338c7573da478fdb09ee Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 22 May 2023 15:18:42 +0200 Subject: [PATCH 042/182] redesigend ADDMODULETOKERNEL to include needs and dependencies --- src/CMakeLists.txt | 49 ++++++++++++--------------- src/adjmat/CMakeLists.txt | 6 ++-- src/analysis/CMakeLists.txt | 6 ++-- src/annfunc/CMakeLists.txt | 6 ++-- src/asmjit/CMakeLists.txt | 6 ++-- src/bias/CMakeLists.txt | 6 ++-- src/cltools/CMakeLists.txt | 6 ++-- src/colvar/CMakeLists.txt | 6 ++-- src/core/CMakeLists.txt | 7 ++-- src/crystallization/CMakeLists.txt | 6 ++-- src/dimred/CMakeLists.txt | 6 ++-- src/drr/CMakeLists.txt | 6 ++-- src/eds/CMakeLists.txt | 6 ++-- src/fisst/CMakeLists.txt | 6 ++-- src/function/CMakeLists.txt | 6 ++-- src/funnel/CMakeLists.txt | 6 ++-- src/generic/CMakeLists.txt | 6 ++-- src/gridtools/CMakeLists.txt | 6 ++-- src/isdb/CMakeLists.txt | 6 ++-- src/lapack/CMakeLists.txt | 7 ++-- src/lepton/CMakeLists.txt | 6 ++-- src/logmfd/CMakeLists.txt | 6 ++-- src/manyrestraints/CMakeLists.txt | 6 ++-- src/mapping/CMakeLists.txt | 6 ++-- src/maze/CMakeLists.txt | 6 ++-- src/membranefusion/CMakeLists.txt | 6 ++-- src/multicolvar/CMakeLists.txt | 6 ++-- src/opes/CMakeLists.txt | 6 ++-- src/pamm/CMakeLists.txt | 6 ++-- src/piv/CMakeLists.txt | 6 ++-- src/pytorch/CMakeLists.txt | 6 ++-- src/reference/CMakeLists.txt | 6 ++-- src/s2cm/CMakeLists.txt | 6 ++-- src/sasa/CMakeLists.txt | 6 ++-- src/secondarystructure/CMakeLists.txt | 6 ++-- src/setup/CMakeLists.txt | 6 ++-- src/tools/CMakeLists.txt | 6 ++-- src/vatom/CMakeLists.txt | 6 ++-- src/ves/CMakeLists.txt | 6 ++-- src/vesselbase/CMakeLists.txt | 6 ++-- 40 files changed, 100 insertions(+), 185 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 135e43ac57..2e26bafe2e 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -89,20 +89,33 @@ MACRO(SUBDIRLIST result curdir) ENDMACRO() macro(ADDMODULETOKERNEL module_name) + #use: ADDMODULETOKERNEL(module_name SOURCES listOfSources + #[EXTRA_HEADERS files] + #[NEEDS module names] + #[DEPENDS module names] + #) + #Please write the source files explicitly set(options "") set(oneValueArgs "") - set(multiValueArgs SOURCES EXTRA_HEADERS) + set(multiValueArgs SOURCES EXTRA_HEADERS NEEDS DEPENDS) cmake_parse_arguments(ADDMODULETOKERNEL "${options}" "${oneValueArgs}" "${multiValueArgs}" "${ARGN}" ) if (VERBOSE) message("for module ${module_name}") message("SOURCES ${ADDMODULETOKERNEL_SOURCES}") + if(ADDMODULETOKERNEL_NEEDS) + message("NEEDS ${ADDMODULETOKERNEL_NEEDS}") + endif() + if(ADDMODULETOKERNEL_DEPENDS) + message("DEPENDS ${ADDMODULETOKERNEL_DEPENDS}") + endif() if(ADDMODULETOKERNEL_EXTRA_HEADERS) message("EXTRA_HEADERS ${ADDMODULETOKERNEL_EXTRA_HEADERS}") endif() endif() - #use: ADDMODULETOKERNEL(module_name listOfSources) - #Please write the source files explicitly + + set(moduleNeeds_${module_name} ${ADDMODULETOKERNEL_NEEDS} PARENT_SCOPE) + if(${module_${module_name}} ) add_library(${module_name} OBJECT ${ADDMODULETOKERNEL_SOURCES}) target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) @@ -115,6 +128,12 @@ macro(ADDMODULETOKERNEL module_name) set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") endif () endforeach() + if (ADDMODULETOKERNEL_DEPENDS) + foreach(lib ${ADDMODULETOKERNEL_DEPENDS}) + #message("${module_name} is linked with ${lib}") + target_link_libraries(${module_name} PUBLIC ${lib}) + endforeach(lib ${ADDMODULETOKERNEL_DEPENDS}) + endif(ADDMODULETOKERNEL_DEPENDS) if(ADDMODULETOKERNEL_EXTRA_HEADERS) set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) endif() @@ -125,30 +144,6 @@ macro(ADDMODULETOKERNEL module_name) endif(${module_${module_name}}) endmacro(ADDMODULETOKERNEL) -MACRO(ADDMODULENEEDS module_name) - #use: ADDMODULENEEDS(module_name listOfModules) - - set(OTHERARGS ${ARGV}) - list(REMOVE_ITEM OTHERARGS ${module_name}) - set(moduleNeeds_${module_name} ${OTHERARGS} PARENT_SCOPE) - -ENDMACRO(ADDMODULENEEDS) - -MACRO(ADDMODULEDEPENDENCIES module_name) - #use: ADDMODULEDEPENDENCIES(module_name listOfModules) - #adds the module on which this depends on (for compile definitions and so on) - #NB you may create circular dependencies - #NB this is particularly experimental - if(${module_${module_name}} ) - set(OTHERARGS ${ARGV}) - list(REMOVE_ITEM OTHERARGS ${module_name}) - foreach(lib ${OTHERARGS}) - #message("${module_name} is linked with ${lib}") - target_link_libraries(${module_name} PUBLIC ${lib}) - endforeach(lib ${OTHERARGS}) - endif(${module_${module_name}}) -ENDMACRO(ADDMODULEDEPENDENCIES) - function(print_target_property target_name property) get_target_property(tempvar ${target_name} ${property}) message("${target_name} <${property}>: ${tempvar}") diff --git a/src/adjmat/CMakeLists.txt b/src/adjmat/CMakeLists.txt index 97796b9417..7004c4b744 100644 --- a/src/adjmat/CMakeLists.txt +++ b/src/adjmat/CMakeLists.txt @@ -26,11 +26,9 @@ OutputCluster.cpp SMACMatrix.cpp Sprint.cpp TopologyMatrix.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase multicolvar -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS #core #tools depends on #tools #vesselbase depends on #vesselbase # multicolvar depends on diff --git a/src/analysis/CMakeLists.txt b/src/analysis/CMakeLists.txt index 68572eea00..5b18c002b6 100644 --- a/src/analysis/CMakeLists.txt +++ b/src/analysis/CMakeLists.txt @@ -24,11 +24,9 @@ SelectRandomFrames.cpp SelectWithStride.cpp WhamHistogram.cpp WhamWeights.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools reference vesselbase gridtools multicolvar bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS reference #core #TODO: resolve THIS circular dependency: #vesselbase gridtools multicolvar# it does actually depend on them, but it is better to avid cyclic dependencies diff --git a/src/annfunc/CMakeLists.txt b/src/annfunc/CMakeLists.txt index 4b70954350..544a810336 100644 --- a/src/annfunc/CMakeLists.txt +++ b/src/annfunc/CMakeLists.txt @@ -5,10 +5,8 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES ANN.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core function -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS function #reference tools core lepton ) diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index 57036f8a2e..5e2a864341 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -53,10 +53,8 @@ x86internal_p.h x86logging_p.h x86misc.h x86regalloc_p.h -) -ADDMODULENEEDS(${module_name} +NEEDS -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS ) diff --git a/src/bias/CMakeLists.txt b/src/bias/CMakeLists.txt index 313afb82fc..813c092295 100644 --- a/src/bias/CMakeLists.txt +++ b/src/bias/CMakeLists.txt @@ -21,10 +21,8 @@ ReweightMetad.cpp ReweightTemperaturePressure.cpp ReweightWham.cpp UWalls.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools ) diff --git a/src/cltools/CMakeLists.txt b/src/cltools/CMakeLists.txt index d55e3757de..b8886d5716 100644 --- a/src/cltools/CMakeLists.txt +++ b/src/cltools/CMakeLists.txt @@ -21,11 +21,9 @@ SimpleMD.cpp SumHills.cpp #generated file completion.xxd -) -ADDMODULENEEDS(${module_name} +NEEDS core config tools molfile xdrfile -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS molfile core #tools #config xdrfile diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index 509dbe4fd7..9b0aa75281 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -35,11 +35,9 @@ RMSD.cpp Template.cpp Torsion.cpp Volume.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core reference tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS reference #tools core ) diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt index 38bc8eb8e4..1b83a4255b 100644 --- a/src/core/CMakeLists.txt +++ b/src/core/CMakeLists.txt @@ -35,15 +35,12 @@ WithCmd.cpp PlumedMainMap.inc PlumedMainEnum.inc GREXMap.inc GREXEnum.inc CLToolMainMap.inc CLToolMainEnum.inc -) - -ADDMODULENEEDS(${module_name} +NEEDS config tools lepton -) #tools depends on more modules that define COMPILE_DEFINITIONS, so #it is better to make core dependent of tools, and then solve the circularity #in a second time -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS tools #lepton #lapack #blas #config ) diff --git a/src/crystallization/CMakeLists.txt b/src/crystallization/CMakeLists.txt index 58c30a743c..b3a247c6a2 100644 --- a/src/crystallization/CMakeLists.txt +++ b/src/crystallization/CMakeLists.txt @@ -26,10 +26,8 @@ Tetrahedral.cpp VectorMean.cpp VectorMultiColvar.cpp VectorSum.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase multicolvar -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS multicolvar #vesselbase tools core ) diff --git a/src/dimred/CMakeLists.txt b/src/dimred/CMakeLists.txt index f1ac4a6e35..5e9c39d8e9 100644 --- a/src/dimred/CMakeLists.txt +++ b/src/dimred/CMakeLists.txt @@ -17,11 +17,9 @@ SketchMapRead.cpp SketchMapSmacof.cpp SMACOF.cpp SmacoffMDS.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools reference gridtools analysis -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS #core #tools gridtools #analysis bias reference tools core ) diff --git a/src/drr/CMakeLists.txt b/src/drr/CMakeLists.txt index 08c9accb8d..eff57d5ff8 100644 --- a/src/drr/CMakeLists.txt +++ b/src/drr/CMakeLists.txt @@ -8,11 +8,9 @@ colvar_UIestimator.cpp DRR.cpp drrtool.cpp DynamicReferenceRestraining.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias cltools config -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias# tools core cltools #config ) diff --git a/src/eds/CMakeLists.txt b/src/eds/CMakeLists.txt index 45a8ba1b71..3f169a1ed6 100644 --- a/src/eds/CMakeLists.txt +++ b/src/eds/CMakeLists.txt @@ -5,10 +5,8 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES EDS.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core ) diff --git a/src/fisst/CMakeLists.txt b/src/fisst/CMakeLists.txt index 90b46ff48f..59b493d87e 100644 --- a/src/fisst/CMakeLists.txt +++ b/src/fisst/CMakeLists.txt @@ -6,10 +6,8 @@ ADDMODULETOKERNEL(${module_name} SOURCES FISST.cpp legendre_rule_fast.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core ) diff --git a/src/function/CMakeLists.txt b/src/function/CMakeLists.txt index 4a38a96293..323b3c62e7 100644 --- a/src/function/CMakeLists.txt +++ b/src/function/CMakeLists.txt @@ -16,11 +16,9 @@ Piecewise.cpp Sort.cpp Stats.cpp Target.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core reference tools lepton -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS reference #tools core #tools #lepton ) diff --git a/src/funnel/CMakeLists.txt b/src/funnel/CMakeLists.txt index e66c4ec89c..c270c79389 100644 --- a/src/funnel/CMakeLists.txt +++ b/src/funnel/CMakeLists.txt @@ -6,11 +6,9 @@ ADDMODULETOKERNEL(${module_name} SOURCES FPS.cpp Funnel.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools colvar bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core colvar#tools core ) diff --git a/src/generic/CMakeLists.txt b/src/generic/CMakeLists.txt index 6389329f7d..d0373365ad 100644 --- a/src/generic/CMakeLists.txt +++ b/src/generic/CMakeLists.txt @@ -26,11 +26,9 @@ Time.cpp UpdateIf.cpp WholeMolecules.cpp WrapAround.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools xdrfile -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools xdrfile ) diff --git a/src/gridtools/CMakeLists.txt b/src/gridtools/CMakeLists.txt index e993b8ec67..8b5ee65463 100644 --- a/src/gridtools/CMakeLists.txt +++ b/src/gridtools/CMakeLists.txt @@ -23,10 +23,8 @@ GridVessel.cpp HistogramOnGrid.cpp IntegrateGrid.cpp InterpolateGrid.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS vesselbase #tools core ) diff --git a/src/isdb/CMakeLists.txt b/src/isdb/CMakeLists.txt index c86a1e91d9..26086b0165 100644 --- a/src/isdb/CMakeLists.txt +++ b/src/isdb/CMakeLists.txt @@ -18,11 +18,9 @@ Rescale.cpp SAXS.cpp Select.cpp Selector.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS bias colvar core reference tools function -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core colvar #reference tools function #reference diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index e61c434486..0fa2a73dc8 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -12,12 +12,9 @@ SOURCES def_internal.h real.h lapack_limits.h -) -ADDMODULENEEDS(${module_name} +NEEDS blas -) - -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS blas ) diff --git a/src/lepton/CMakeLists.txt b/src/lepton/CMakeLists.txt index 00b7805a2c..09c037f645 100644 --- a/src/lepton/CMakeLists.txt +++ b/src/lepton/CMakeLists.txt @@ -16,10 +16,8 @@ Exception.h Lepton.h MSVC_erfc.h windowsIncludes.h -) -ADDMODULENEEDS(${module_name} +NEEDS asmjit -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS asmjit ) diff --git a/src/logmfd/CMakeLists.txt b/src/logmfd/CMakeLists.txt index db3dff5218..15a261fee3 100644 --- a/src/logmfd/CMakeLists.txt +++ b/src/logmfd/CMakeLists.txt @@ -5,10 +5,8 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES LogMFD.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core ) diff --git a/src/manyrestraints/CMakeLists.txt b/src/manyrestraints/CMakeLists.txt index d60e76a8df..d473be6bc6 100644 --- a/src/manyrestraints/CMakeLists.txt +++ b/src/manyrestraints/CMakeLists.txt @@ -7,10 +7,8 @@ SOURCES LWalls.cpp ManyRestraintsBase.cpp UWalls.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS vesselbase #bias tools core ) diff --git a/src/mapping/CMakeLists.txt b/src/mapping/CMakeLists.txt index 0426c8577f..956f30f238 100644 --- a/src/mapping/CMakeLists.txt +++ b/src/mapping/CMakeLists.txt @@ -15,11 +15,9 @@ PropertyMap.cpp SpathVessel.cpp TrigonometricPathVessel.cpp ZpathVessel.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools cltools reference vesselbase -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS cltools #tools core reference #tools core vesselbase #tools core diff --git a/src/maze/CMakeLists.txt b/src/maze/CMakeLists.txt index d9bd9aaeab..1e455dfcb6 100644 --- a/src/maze/CMakeLists.txt +++ b/src/maze/CMakeLists.txt @@ -16,11 +16,9 @@ Random_Walk.cpp Simulated_Annealing.cpp Steered_MD.cpp Tools.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools colvar bias -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS colvar #tools core bias #tools core ) diff --git a/src/membranefusion/CMakeLists.txt b/src/membranefusion/CMakeLists.txt index 5affdf88d9..58b125d0bc 100644 --- a/src/membranefusion/CMakeLists.txt +++ b/src/membranefusion/CMakeLists.txt @@ -7,10 +7,8 @@ SOURCES FusionPoreExpansionP.cpp FusionPoreNucleationP.cpp MemFusionP.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core reference tools colvar -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS colvar #reference tools core ) diff --git a/src/multicolvar/CMakeLists.txt b/src/multicolvar/CMakeLists.txt index 77b78c8ce3..72d5b61637 100644 --- a/src/multicolvar/CMakeLists.txt +++ b/src/multicolvar/CMakeLists.txt @@ -41,10 +41,8 @@ XAngle.cpp XDistances.cpp XYDistances.cpp XYTorsion.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase gridtools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS gridtools #vesselbase bias tools core ) diff --git a/src/opes/CMakeLists.txt b/src/opes/CMakeLists.txt index cc42df2010..3d3457c2f5 100644 --- a/src/opes/CMakeLists.txt +++ b/src/opes/CMakeLists.txt @@ -13,10 +13,8 @@ ECVumbrellasLine.cpp ExpansionCVs.cpp OPESexpanded.cpp OPESmetad.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS bias core tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS bias #tools core ) diff --git a/src/pamm/CMakeLists.txt b/src/pamm/CMakeLists.txt index 7550453b63..c9e6ebc684 100644 --- a/src/pamm/CMakeLists.txt +++ b/src/pamm/CMakeLists.txt @@ -9,10 +9,8 @@ HBPammMatrix.cpp HBPammObject.cpp PAMM.cpp PammObject.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools vesselbase multicolvar adjmat -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS adjmat #multicolvar vesselbase bias tools core ) diff --git a/src/piv/CMakeLists.txt b/src/piv/CMakeLists.txt index dc040e04b0..e8c76b70bc 100644 --- a/src/piv/CMakeLists.txt +++ b/src/piv/CMakeLists.txt @@ -5,11 +5,9 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES PIV.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias colvar -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS colvar #tools core bias #tools core ) diff --git a/src/pytorch/CMakeLists.txt b/src/pytorch/CMakeLists.txt index b947c2641f..c44ccc0ae1 100644 --- a/src/pytorch/CMakeLists.txt +++ b/src/pytorch/CMakeLists.txt @@ -5,10 +5,8 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES PytorchModel.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core function -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS function #reference tools core lepton ) diff --git a/src/reference/CMakeLists.txt b/src/reference/CMakeLists.txt index cb3f47fdbc..6137ded174 100644 --- a/src/reference/CMakeLists.txt +++ b/src/reference/CMakeLists.txt @@ -24,10 +24,8 @@ ReferenceValuePack.cpp RMSDBase.cpp SimpleRMSD.cpp SingleDomainRMSD.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools ) diff --git a/src/s2cm/CMakeLists.txt b/src/s2cm/CMakeLists.txt index cd94ee941c..e8a79be36f 100644 --- a/src/s2cm/CMakeLists.txt +++ b/src/s2cm/CMakeLists.txt @@ -5,10 +5,8 @@ option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} SOURCES S2ContactModel.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools colvar -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS colvar #tools core ) diff --git a/src/sasa/CMakeLists.txt b/src/sasa/CMakeLists.txt index 79bdde41e3..500b51b70c 100644 --- a/src/sasa/CMakeLists.txt +++ b/src/sasa/CMakeLists.txt @@ -7,10 +7,8 @@ SOURCES Sasa.cpp sasa_HASEL.cpp sasa_LCPO.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools config -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools #config ) diff --git a/src/secondarystructure/CMakeLists.txt b/src/secondarystructure/CMakeLists.txt index 307253b14b..37bbeb3f62 100644 --- a/src/secondarystructure/CMakeLists.txt +++ b/src/secondarystructure/CMakeLists.txt @@ -8,11 +8,9 @@ AlphaRMSD.cpp AntibetaRMSD.cpp ParabetaRMSD.cpp SecondaryStructureRMSD.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools reference vesselbase -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS #reference#tools core vesselbase #analisys tools core reference ) diff --git a/src/setup/CMakeLists.txt b/src/setup/CMakeLists.txt index 4cf215eeac..853c3ae0aa 100644 --- a/src/setup/CMakeLists.txt +++ b/src/setup/CMakeLists.txt @@ -7,10 +7,8 @@ SOURCES Load.cpp Restart.cpp Units.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools ) diff --git a/src/tools/CMakeLists.txt b/src/tools/CMakeLists.txt index dd4d53043e..894d397d71 100644 --- a/src/tools/CMakeLists.txt +++ b/src/tools/CMakeLists.txt @@ -54,11 +54,9 @@ Units.cpp Vector.cpp EXTRA_HEADERS File.h -) -ADDMODULENEEDS(${module_name} +NEEDS core lapack lepton -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS lapack #blas lepton config diff --git a/src/vatom/CMakeLists.txt b/src/vatom/CMakeLists.txt index 07969c4209..00788543aa 100644 --- a/src/vatom/CMakeLists.txt +++ b/src/vatom/CMakeLists.txt @@ -8,10 +8,8 @@ ActionWithVirtualAtom.cpp Center.cpp FixedAtom.cpp Ghost.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS core #tools ) diff --git a/src/ves/CMakeLists.txt b/src/ves/CMakeLists.txt index 40a73a32cc..f21d0310b6 100644 --- a/src/ves/CMakeLists.txt +++ b/src/ves/CMakeLists.txt @@ -58,11 +58,9 @@ VesLinearExpansion.cpp VesTools.cpp WaveletCoeffs.cpp WaveletGrid.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS bias cltools colvar config core tools lepton -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS #tools #lepton cltools #config colvar #tools core diff --git a/src/vesselbase/CMakeLists.txt b/src/vesselbase/CMakeLists.txt index 0e212d83ab..ec9a763417 100644 --- a/src/vesselbase/CMakeLists.txt +++ b/src/vesselbase/CMakeLists.txt @@ -28,10 +28,8 @@ Sum.cpp ValueVessel.cpp Vessel.cpp VesselRegister.cpp -) -ADDMODULENEEDS(${module_name} +NEEDS core tools bias analysis -) -ADDMODULEDEPENDENCIES(${module_name} +DEPENDS analysis #bias tools core ) From 9018d9707f51bcfaebf1316bd770c363bde1810f Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 22 May 2023 14:59:51 +0200 Subject: [PATCH 043/182] Using better env var for openMPI Basically taken from here: https://github.com/conda-forge/plumed-feedstock/blob/0d057822a501fcc6490bd1b7e85e6ae48c363594/recipe/meta.yaml#L58-L60 --- .github/workflows/ci.yml | 4 +++- docker/centos7 | 4 ++++ docker/fedora34 | 5 ++++- 3 files changed, 11 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 5ad8724f6f..eb9fe9370b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -120,7 +120,9 @@ jobs: echo "CXX=mpic++" >> $GITHUB_ENV echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV - echo "MPIEXEC=mpirun --oversubscribe" >> $GITHUB_ENV + echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV + echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV + echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV pip install --user mpi4py python -c "import mpi4py" - name: Build PLUMED diff --git a/docker/centos7 b/docker/centos7 index 898d991a90..c197a5aacb 100644 --- a/docker/centos7 +++ b/docker/centos7 @@ -24,6 +24,10 @@ COPY plumed2.tgz /home/plumed RUN . /etc/bashrc \ && module load mpi \ && export OMPI_MCA_btl_base_warn_component_unused=0 \ + && export OMPI_MCA_btl_base_verbose=0 \ + && export OMPI_MCA_plm=isolated \ + && export OMPI_MCA_btl_vader_single_copy_mechanism=none \ + && export OMPI_MCA_rmaps_base_oversubscribe=yes \ && export PATH=$HOME/opt/bin:$PATH \ && export CPATH=$HOME/opt/include:$CPATH \ && export INCLUDE=$HOME/opt/include:$INCLUDE \ diff --git a/docker/fedora34 b/docker/fedora34 index 67da7def97..b5acba1286 100644 --- a/docker/fedora34 +++ b/docker/fedora34 @@ -24,7 +24,10 @@ COPY plumed2.tgz /home/plumed RUN . /etc/bashrc \ && module load mpi \ && export OMPI_MCA_btl_base_warn_component_unused=0 \ - && export MPIEXEC="mpirun --oversubscribe" \ + && export OMPI_MCA_btl_base_verbose=0 \ + && export OMPI_MCA_plm=isolated \ + && export OMPI_MCA_btl_vader_single_copy_mechanism=none \ + && export OMPI_MCA_rmaps_base_oversubscribe=yes \ && export PATH=$HOME/opt/bin:$PATH \ && export CPATH=$HOME/opt/include:$CPATH \ && export INCLUDE=$HOME/opt/include:$INCLUDE \ From 5db452a72e2322b90bdcc3c23ce6babbbc5a923a Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 24 Apr 2023 12:10:29 +0200 Subject: [PATCH 044/182] fedora38 (gcc 13) Fix 95cc6ebff9b668138dd352bb08e4b8959173ce8c / 6ac01e2c6d15e398156407e0a6cc8f48055eb25b also allows me to include this update that was still blocked. --- .github/workflows/ci.yml | 6 +++--- docker/Makefile | 6 +++--- docker/{fedora37 => fedora38} | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) rename docker/{fedora37 => fedora38} (99%) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c0110a3528..e6eb81371d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -217,14 +217,14 @@ jobs: run: | make -C docker centos7 - # We test on fedora37 to make sure we have compatibility with newer compilers (gcc 12) - fedora37: + # We test on fedora38 to make sure we have compatibility with newer compilers (gcc 13) + fedora38: runs-on: ubuntu-20.04 steps: - uses: actions/checkout@v3 - name: Build and run tests run: | - make -C docker fedora37 + make -C docker fedora38 # We test on rockylinux8 as well rocky8: diff --git a/docker/Makefile b/docker/Makefile index 9251bb7a8a..96af12d47e 100644 --- a/docker/Makefile +++ b/docker/Makefile @@ -1,5 +1,5 @@ -.PHONY: ubuntu plumed2.tgz clean centos7 fedora37 rocky8 +.PHONY: ubuntu plumed2.tgz clean centos7 fedora38 rocky8 ubuntu: plumed2.tgz docker build -t plumed . @@ -7,8 +7,8 @@ ubuntu: plumed2.tgz centos7: plumed2.tgz docker build -t plumed -f centos7 . -fedora37: plumed2.tgz - docker build -t plumed -f fedora37 . +fedora38: plumed2.tgz + docker build -t plumed -f fedora38 . rocky8: plumed2.tgz docker build -t plumed -f rocky8 . diff --git a/docker/fedora37 b/docker/fedora38 similarity index 99% rename from docker/fedora37 rename to docker/fedora38 index c779569ea0..9b59b82285 100644 --- a/docker/fedora37 +++ b/docker/fedora38 @@ -1,4 +1,4 @@ -FROM fedora:37 +FROM fedora:38 # note: at variance with centos7, here we have to explicitly install gcc # mdtraj 1.9.7 does not compile with python 3.11 unless installed from source From f99433e181f5b19289e0e8ff6bbdf86b96c05f90 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 22 May 2023 15:17:28 +0200 Subject: [PATCH 045/182] simplified docker jobs using matrix --- .github/workflows/ci.yml | 35 +++++++++++++---------------------- 1 file changed, 13 insertions(+), 22 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e6eb81371d..0dbbc43a2e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -208,32 +208,23 @@ jobs: make -C src/lib/ dirslinks make codecheck - # We test on centos7 to make sure we have compatibility with older compilers (gcc 4.8) - centos7: - runs-on: ubuntu-20.04 - steps: - - uses: actions/checkout@v3 - - name: Build and run tests - run: | - make -C docker centos7 - - # We test on fedora38 to make sure we have compatibility with newer compilers (gcc 13) - fedora38: - runs-on: ubuntu-20.04 - steps: - - uses: actions/checkout@v3 - - name: Build and run tests - run: | - make -C docker fedora38 - - # We test on rockylinux8 as well - rocky8: - runs-on: ubuntu-20.04 + docker: + runs-on: ubuntu-22.04 + strategy: + fail-fast: false + matrix: + # centos7 (gcc 4.8) + # fedora38 (gcc 13) + # rockylinux8 + variant: + - centos7 + - fedora38 + - rocky8 steps: - uses: actions/checkout@v3 - name: Build and run tests run: | - make -C docker rocky8 + make -C docker ${{ matrix.variant }} macports: runs-on: macos-11 From dc23e24c3f69dc13808d95889f49cee931845444 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Mon, 22 May 2023 16:42:29 +0200 Subject: [PATCH 046/182] fixed warnings on strncat --- src/wrapper/Plumed.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/wrapper/Plumed.h b/src/wrapper/Plumed.h index ca8e989886..6000a6c022 100644 --- a/src/wrapper/Plumed.h +++ b/src/wrapper/Plumed.h @@ -2086,16 +2086,17 @@ class Plumed { __PLUMED_WRAPPER_CXX_EXPLICIT add_buffer_to(const char * msg) __PLUMED_WRAPPER_CXX_NOEXCEPT { this->msg[0]='\0'; __PLUMED_WRAPPER_STD strncat(this->msg,msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1); + this->msg[__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1]='\0'; if(PlumedGetenvExceptionsDebug() && __PLUMED_WRAPPER_STD strlen(msg) > __PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1) __PLUMED_WRAPPER_STD fprintf(stderr,"+++ WARNING: message will be truncated\n"); } add_buffer_to(const add_buffer_to & other) __PLUMED_WRAPPER_CXX_NOEXCEPT { msg[0]='\0'; - __PLUMED_WRAPPER_STD strncat(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1); + __PLUMED_WRAPPER_STD memcpy(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER); } add_buffer_to & operator=(const add_buffer_to & other) __PLUMED_WRAPPER_CXX_NOEXCEPT { if(this==&other) return *this; msg[0]='\0'; - __PLUMED_WRAPPER_STD strncat(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1); + __PLUMED_WRAPPER_STD memcpy(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER); return *this; } const char* what() const __PLUMED_WRAPPER_CXX_NOEXCEPT __PLUMED_WRAPPER_CXX_OVERRIDE {return msg;} From da33486b3a53c46932712e19dfa6c1e71ce1751f Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Mon, 22 May 2023 16:48:23 +0200 Subject: [PATCH 047/182] safety use of long double --- src/opes/OPESexpanded.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/opes/OPESexpanded.cpp b/src/opes/OPESexpanded.cpp index 8d01905b3f..f866668283 100644 --- a/src/opes/OPESexpanded.cpp +++ b/src/opes/OPESexpanded.cpp @@ -902,13 +902,13 @@ void OPESexpanded::updateDeltaF(double bias) { plumed_dbg_massert(counter_>0,"deltaF_ must be initialized"); counter_++; - const double increment=kbt_*std::log1p(std::exp((bias-rct_)/kbt_)/(counter_-1.)); + const double increment=kbt_*std::log1p(std::exp(static_cast(bias-rct_)/kbt_)/(counter_-1.)); #pragma omp parallel num_threads(NumOMP_) { #pragma omp for for(unsigned i=0; i Date: Mon, 22 May 2023 17:03:38 +0200 Subject: [PATCH 048/182] added scripts and patches to installation recipe --- scripts/CMakeLists.txt | 42 ++++++++++++++++++++++++++++++++++++++++++ vim/CMakeLists.txt | 3 +++ 2 files changed, 45 insertions(+) create mode 100644 scripts/CMakeLists.txt create mode 100644 vim/CMakeLists.txt diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt new file mode 100644 index 0000000000..98a014d240 --- /dev/null +++ b/scripts/CMakeLists.txt @@ -0,0 +1,42 @@ +set(SCRIPTS +config.sh +mklib.sh +newcv.sh +partial_tempering.sh +patch.sh +selector.sh +vim2html.sh +) +Message(AUTHOR_WARNING "the scripts are configured with the \"Install\" configuration") +foreach(script ${SCRIPTS}) + install(FILES ${script} + DESTINATION lib/plumed/scripts + ) + get_filename_component(adaptedScript ${script} NAME_WE) + set(adaptedScript plumed-${adaptedScript}) + # The logic implemented here should be the same as in config/Config.inc.in + # Please keep them consistent + #here is set up the "ifeq ($(PLUMED_INSTALL),Install)" + # If plumed is installed, single paths can be overridden using env vars + file(CONFIGURE OUTPUT ${adaptedScript} + CONTENT +"#! /usr/bin/env bash +echo 'NOTE: shell only version, useful when plumed is cross compiled' >&2 +export PLUMED_IS_INSTALLED=yes +export PLUMED_ROOT=\"\${PLUMED_ROOT-@CMAKE_INSTALL_PREFIX@/lib/@program_name@}\" +export PLUMED_INCLUDEDIR=\"\${PLUMED_INCLUDEDIR-@CMAKE_INSTALL_PREFIX@/include}\" +export PLUMED_HTMLDIR=\"\${PLUMED_HTMLDIR=@CMAKE_INSTALL_PREFIX@/share/doc/plumed}\" +export PLUMED_PROGRAM_NAME=\"\${PLUMED_PROGRAM_NAME-@program_name@}\" +export PLUMED_VERSION=@PLUMED_VERSION_LONG@ +source \"\${PLUMED_ROOT}/scripts/@script@\"" +@ONLY + ) + + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${adaptedScript} + DESTINATION lib/${program_name} + PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ + OWNER_EXECUTE GROUP_EXECUTE WORLD_EXECUTE + ) +endforeach(script ${SCRIPTS}) diff --git a/vim/CMakeLists.txt b/vim/CMakeLists.txt new file mode 100644 index 0000000000..4749ca806e --- /dev/null +++ b/vim/CMakeLists.txt @@ -0,0 +1,3 @@ + +install(FILES scripts.vim + DESTINATION lib/plumed/vim) \ No newline at end of file From 44f0c0745d67be4cc497f6249829830f1f3ad5b9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 22 May 2023 18:02:21 +0200 Subject: [PATCH 049/182] install now align slightly better with the original make --- CMakeLists.txt | 8 ++++++-- fortran/CMakeLists.txt | 6 ++++++ scripts/CMakeLists.txt | 2 +- src/colvar/CMakeLists.txt | 2 +- src/config/CMakeLists.txt | 2 +- src/wrapper/CMakeLists.txt | 2 +- 6 files changed, 16 insertions(+), 6 deletions(-) create mode 100644 fortran/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt index 0f3d4e2517..1e05ec9020 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,7 +1,5 @@ cmake_minimum_required(VERSION 3.20.2) - - project(Plumed2 LANGUAGES CXX) set(PLUMED_VERSION_SHORT "2.10") @@ -27,3 +25,9 @@ endif(NOT risk_accepted) include(GNUInstallDirs) add_subdirectory(src) +add_subdirectory(scripts) +add_subdirectory(fortran) +#add_subdirectory(vim) + +install(DIRECTORY patches + DESTINATION lib/${program_name}) diff --git a/fortran/CMakeLists.txt b/fortran/CMakeLists.txt new file mode 100644 index 0000000000..14f547378d --- /dev/null +++ b/fortran/CMakeLists.txt @@ -0,0 +1,6 @@ +install( FILES plumed_f08.f90 plumed.f90 + DESTINATION lib/${program_name}/fortran + PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ +) \ No newline at end of file diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index 98a014d240..6f6b038cab 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -10,7 +10,7 @@ vim2html.sh Message(AUTHOR_WARNING "the scripts are configured with the \"Install\" configuration") foreach(script ${SCRIPTS}) install(FILES ${script} - DESTINATION lib/plumed/scripts + DESTINATION lib/${program_name}/scripts ) get_filename_component(adaptedScript ${script} NAME_WE) set(adaptedScript plumed-${adaptedScript}) diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index 9b0aa75281..c8c4fb2d7f 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -43,4 +43,4 @@ DEPENDS #this installs the Template.cpp example colvar install(FILES Template.cpp - DESTINATION lib/plumed/src/colvar) \ No newline at end of file + DESTINATION lib/${program_name}/src/colvar) \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 349fa9cdd9..01b143d540 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -77,6 +77,6 @@ set_property(TARGET Config APPEND PROPERTY PUBLIC_HEADER ${CMAKE_CURRENT_BINARY_DIR}/version.h Config.h) install (TARGETS Config PUBLIC_HEADER - DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/config + DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/config ) #print_target_property(ConfigInstall INCLUDE_DIRECTORIES) diff --git a/src/wrapper/CMakeLists.txt b/src/wrapper/CMakeLists.txt index 5c3ad9921a..686d6b5aa3 100644 --- a/src/wrapper/CMakeLists.txt +++ b/src/wrapper/CMakeLists.txt @@ -10,7 +10,7 @@ endforeach(lib PlumedStaticWrapper PlumedDynamicWrapper) install (TARGETS PlumedDynamicWrapper PUBLIC_HEADER -DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} +DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/${module_name} ) #add here the lib so and the lib static for Plumed.so and PlumedKernel.so From 45fe5df35b0a0b34806e30a8c5f773e160c7dffe Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 23 May 2023 09:56:50 +0200 Subject: [PATCH 050/182] robuts deltaF initialization --- src/opes/OPESexpanded.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/opes/OPESexpanded.cpp b/src/opes/OPESexpanded.cpp index f866668283..4dc0e968f7 100644 --- a/src/opes/OPESexpanded.cpp +++ b/src/opes/OPESexpanded.cpp @@ -819,7 +819,7 @@ void OPESexpanded::init_fromObs() //This could probably be faster and/or require } for(unsigned i=0; i Date: Tue, 23 May 2023 10:13:43 +0200 Subject: [PATCH 051/182] more robust exp --- src/opes/OPESexpanded.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/opes/OPESexpanded.cpp b/src/opes/OPESexpanded.cpp index 4dc0e968f7..a857b487dd 100644 --- a/src/opes/OPESexpanded.cpp +++ b/src/opes/OPESexpanded.cpp @@ -820,7 +820,7 @@ void OPESexpanded::init_fromObs() //This could probably be faster and/or require for(unsigned i=0; i0,"deltaF_ must be initialized"); counter_++; - const double increment=kbt_*std::log1p(std::exp(static_cast(bias-rct_)/kbt_)/(counter_-1.)); + const double increment=kbt_*std::log1p(std::exp(static_cast(bias-rct_)/kbt_-std::log(counter_-1.))); #pragma omp parallel num_threads(NumOMP_) { #pragma omp for for(unsigned i=0; i Date: Tue, 23 May 2023 10:54:49 +0200 Subject: [PATCH 052/182] numerically robust log1p of exp --- src/opes/OPESexpanded.cpp | 21 ++++++++++++++++----- 1 file changed, 16 insertions(+), 5 deletions(-) diff --git a/src/opes/OPESexpanded.cpp b/src/opes/OPESexpanded.cpp index a857b487dd..f480dd18a3 100644 --- a/src/opes/OPESexpanded.cpp +++ b/src/opes/OPESexpanded.cpp @@ -819,8 +819,11 @@ void OPESexpanded::init_fromObs() //This could probably be faster and/or require } for(unsigned i=0; i0) //save exp from overflow + deltaF_[i]-=kbt_*(diff_i+std::log1p(std::exp(-diff_i))+std::log1p(-1./(1.+t))); + else + deltaF_[i]-=kbt_*(std::log1p(std::exp(diff_i))+std::log1p(-1./(1.+t))); } } obs_cvs_.clear(); @@ -902,14 +905,22 @@ void OPESexpanded::updateDeltaF(double bias) { plumed_dbg_massert(counter_>0,"deltaF_ must be initialized"); counter_++; - const double increment=kbt_*std::log1p(std::exp(static_cast(bias-rct_)/kbt_-std::log(counter_-1.))); + const double arg=(bias-rct_)/kbt_-std::log(counter_-1.); + double increment; + if(arg>0) //save exp from overflow + increment=kbt_*(arg+std::log1p(std::exp(-arg))); + else + increment=kbt_*(std::log1p(std::exp(arg))); #pragma omp parallel num_threads(NumOMP_) { #pragma omp for for(unsigned i=0; i0) //save exp from overflow + deltaF_[i]+=increment-kbt_*(diff_i+std::log1p(std::exp(-diff_i))); + else + deltaF_[i]+=increment-kbt_*std::log1p(std::exp(diff_i)); } } rct_+=increment+kbt_*std::log1p(-1./counter_); From 48bba633af9248c8b26662b4b59f4d92b292c4d0 Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 23 May 2023 11:08:26 +0200 Subject: [PATCH 053/182] cleanup opes postprocessing scripts --- .../others/opes-metad/FES_from_Reweighting.py | 345 +++++++++--------- .../others/opes-metad/FES_from_State.py | 177 ++++----- .../others/opes-metad/State_from_Kernels.py | 98 +++-- 3 files changed, 313 insertions(+), 307 deletions(-) diff --git a/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py b/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py index 5cb2be7390..1c909e2c1e 100755 --- a/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py +++ b/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py @@ -86,100 +86,99 @@ else: sys.exit(error%('only 1D and 2D are supported')) # get cvs -f=open(filename,'r') -fields=f.readline().split() -if fields[1]!='FIELDS': - sys.exit(error%('no FIELDS found in "%s"'%filename)) -try: - col_x=int(args_cv.split(',')[0])-1 - name_cv_x=fields[col_x+2] -except ValueError: - col_x=-1 - name_cv_x=args_cv.split(',')[0] - for i in range(len(fields)): - if fields[i]==name_cv_x: - col_x=i-2 - if col_x==-1: - sys.exit(error%('cv "%s" not found'%name_cv_x)) -if dim2: - try: - col_y=int(args_cv.split(',')[1])-1 - name_cv_y=fields[col_y+2] - except ValueError: - col_y=-1 - name_cv_y=args_cv.split(',')[1] - for i in range(len(fields)): - if fields[i]==name_cv_y: - col_y=i-2 - if col_y==-1: - sys.exit(error%('cv "%s" not found'%name_cv_y)) -# get bias -if args_bias=='NO' or args_bias=='no': - col_bias=[] -else: - try: - col_bias=[int(col)-1 for col in args_bias.split(',')] - except ValueError: - col_bias=[] - if args_bias=='.bias': +with open(filename,'r') as f: + fields=f.readline().split() + if fields[1]!='FIELDS': + sys.exit(error%('no FIELDS found in "%s"'%filename)) + try: + col_x=int(args_cv.split(',')[0])-1 + name_cv_x=fields[col_x+2] + except ValueError: + col_x=-1 + name_cv_x=args_cv.split(',')[0] for i in range(len(fields)): - if fields[i].find('.bias')!=-1 or fields[i].find('.rbias')!=-1: - col_bias.append(i-2) - else: - for j in range(len(args_bias.split(','))): + if fields[i]==name_cv_x: + col_x=i-2 + if col_x==-1: + sys.exit(error%('cv "%s" not found'%name_cv_x)) + if dim2: + try: + col_y=int(args_cv.split(',')[1])-1 + name_cv_y=fields[col_y+2] + except ValueError: + col_y=-1 + name_cv_y=args_cv.split(',')[1] for i in range(len(fields)): - if fields[i]==args_bias.split(',')[j]: - col_bias.append(i-2) - if len(col_bias)!=len(args_bias.split(',')): - sys.exit(error%('found %d matching biases, but %d were requested. Use columns number to avoid ambiguity'%(len(col_bias),len(args_bias.split(','))))) -print(' using cv "%s" found at column %d'%(name_cv_x,col_x+1)) -if dim2: - print(' using cv "%s" found at column %d'%(name_cv_y,col_y+1)) -if len(col_bias)==0: - print(' no bias') -for col in col_bias: - print(' using bias "%s" found at column %d'%(fields[col+2],col+1)) -# get periodicity -period_x=0 -period_y=0 -header_lines=1 -line=f.readline().split() -while line[0]=='#!': - header_lines+=1 - if line[2]=='min_'+name_cv_x: - if line[3]=='-pi': - grid_min_x=-np.pi - else: - grid_min_x=float(line[3]) - line=f.readline().split() - header_lines+=1 - if line[2]!='max_'+name_cv_x: - sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_x,name_cv_x))) - if line[3]=='pi': - grid_max_x=np.pi - else: - grid_max_x=float(line[3]) - period_x=grid_max_x-grid_min_x - if calc_der: - sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) - if dim2 and line[2]=='min_'+name_cv_y: - if line[3]=='-pi': - grid_min_y=-np.pi + if fields[i]==name_cv_y: + col_y=i-2 + if col_y==-1: + sys.exit(error%('cv "%s" not found'%name_cv_y)) +# get bias + if args_bias=='NO' or args_bias=='no': + col_bias=[] else: - grid_min_y=float(line[3]) + try: + col_bias=[int(col)-1 for col in args_bias.split(',')] + except ValueError: + col_bias=[] + if args_bias=='.bias': + for i in range(len(fields)): + if fields[i].find('.bias')!=-1 or fields[i].find('.rbias')!=-1: + col_bias.append(i-2) + else: + for j in range(len(args_bias.split(','))): + for i in range(len(fields)): + if fields[i]==args_bias.split(',')[j]: + col_bias.append(i-2) + if len(col_bias)!=len(args_bias.split(',')): + sys.exit(error%('found %d matching biases, but %d were requested. Use columns number to avoid ambiguity'%(len(col_bias),len(args_bias.split(','))))) + print(' using cv "%s" found at column %d'%(name_cv_x,col_x+1)) + if dim2: + print(' using cv "%s" found at column %d'%(name_cv_y,col_y+1)) + if len(col_bias)==0: + print(' no bias') + for col in col_bias: + print(' using bias "%s" found at column %d'%(fields[col+2],col+1)) +# get periodicity + period_x=0 + period_y=0 + header_lines=1 line=f.readline().split() - header_lines+=1 - if line[2]!='max_'+name_cv_y: - sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_y,name_cv_y))) - if line[3]=='pi': - grid_max_y=np.pi - else: - grid_max_y=float(line[3]) - period_y=grid_max_y-grid_min_y - if calc_der: - sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) - line=f.readline().split() -f.close() + while line[0]=='#!': + header_lines+=1 + if line[2]=='min_'+name_cv_x: + if line[3]=='-pi': + grid_min_x=-np.pi + else: + grid_min_x=float(line[3]) + line=f.readline().split() + header_lines+=1 + if line[2]!='max_'+name_cv_x: + sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_x,name_cv_x))) + if line[3]=='pi': + grid_max_x=np.pi + else: + grid_max_x=float(line[3]) + period_x=grid_max_x-grid_min_x + if calc_der: + sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) + if dim2 and line[2]=='min_'+name_cv_y: + if line[3]=='-pi': + grid_min_y=-np.pi + else: + grid_min_y=float(line[3]) + line=f.readline().split() + header_lines+=1 + if line[2]!='max_'+name_cv_y: + sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_y,name_cv_y))) + if line[3]=='pi': + grid_max_y=np.pi + else: + grid_max_y=float(line[3]) + period_y=grid_max_y-grid_min_y + if calc_der: + sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) + line=f.readline().split() skipme=header_lines+args_skiprows # get sigma sigma_x=float(args_sigma.split(',')[0]) @@ -210,8 +209,7 @@ ### Prepare the grid ### grid_bin_x=int(args_grid_bin.split(',')[0]) -if period_x==0: - grid_bin_x+=1 #same as plumed sum_hills +grid_bin_x+=1 #same as plumed sum_hills if args_grid_min is None: if period_x==0: #otherwise is already set grid_min_x=min(cv_x) @@ -229,6 +227,9 @@ else: grid_max_x=float(args_grid_max.split(',')[0]) grid_cv_x=np.linspace(grid_min_x,grid_max_x,grid_bin_x) +if period_x==grid_cv_x[-1]-grid_cv_x[0]: #first and last are the same if periodic + grid_cv_x=grid_cv_x[:-1] + grid_bin_x-=1 fes=np.zeros(grid_bin_x) if calc_der: der_fes_x=np.zeros(grid_bin_x) @@ -236,8 +237,7 @@ if len(args_grid_bin.split(','))!=2: sys.exit(error%('two comma separated integers expected after --bin')) grid_bin_y=int(args_grid_bin.split(',')[1]) - if period_y==0: - grid_bin_y+=1 #same as plumed sum_hills + grid_bin_y+=1 #same as plumed sum_hills if args_grid_min is None: if period_y==0: #otherwise is already set grid_min_y=min(cv_y) @@ -259,7 +259,10 @@ else: grid_max_y=float(args_grid_max.split(',')[1]) grid_cv_y=np.linspace(grid_min_y,grid_max_y,grid_bin_y) - x,y=np.meshgrid(grid_cv_x,grid_cv_y,indexing='ij') + if period_y==grid_cv_y[-1]-grid_cv_y[0]: #first and last are the same if periodic + grid_cv_y=grid_cv_y[:-1] + grid_bin_y-=1 + x,y=np.meshgrid(grid_cv_x,grid_cv_y) fes=np.zeros((grid_bin_x,grid_bin_y)) if calc_der: der_fes_x=np.zeros((grid_bin_x,grid_bin_y)) @@ -321,49 +324,48 @@ def printFES(outfilename): fesB=-kbt*np.logaddexp.reduce(-1/kbt*fes[x>ts]) deltaF=fesB-fesA #actual printing - f=open(outfilename,'w') - fields='#! FIELDS '+name_cv_x - if dim2: - fields+=' '+name_cv_y - fields+=' file.free' - if calc_der: - fields+=' der_'+name_cv_x - if dim2: - fields+=' der_'+name_cv_y - f.write(fields+'\n') - f.write('#! SET sample_size %d\n'%size) - f.write('#! SET effective_sample_size %g\n'%effsize) - if calc_deltaF: - f.write('#! SET DeltaF %g\n'%(deltaF)) - f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) - f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) - f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) - if period_x==0: - f.write('#! SET periodic_'+name_cv_x+' false\n') - else: - f.write('#! SET periodic_'+name_cv_x+' true\n') - if not dim2: - for i in range(grid_bin_x): - line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]-shift) + with open(outfilename,'w') as f: + fields='#! FIELDS '+name_cv_x + if dim2: + fields+=' '+name_cv_y + fields+=' file.free' if calc_der: - line+=(' '+fmt)%(der_fes_x[i]) - f.write(line+'\n') - else: - f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) - f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) - f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) - if period_y==0: - f.write('#! SET periodic_'+name_cv_y+' false\n') - else: - f.write('#! SET periodic_'+name_cv_y+' true\n') - for i in range(grid_bin_x): - for j in range(grid_bin_y): - line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]-shift) - if calc_der: - line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) - f.write(line+'\n') - f.write('\n') - f.close() + fields+=' der_'+name_cv_x + if dim2: + fields+=' der_'+name_cv_y + f.write(fields+'\n') + f.write('#! SET sample_size %d\n'%size) + f.write('#! SET effective_sample_size %g\n'%effsize) + if calc_deltaF: + f.write('#! SET DeltaF %g\n'%(deltaF)) + f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) + f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) + f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) + if period_x==0: + f.write('#! SET periodic_'+name_cv_x+' false\n') + else: + f.write('#! SET periodic_'+name_cv_x+' true\n') + if not dim2: + for i in range(grid_bin_x): + line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]-shift) + if calc_der: + line+=(' '+fmt)%(der_fes_x[i]) + f.write(line+'\n') + else: + f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) + f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) + f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) + if period_y==0: + f.write('#! SET periodic_'+name_cv_y+' false\n') + else: + f.write('#! SET periodic_'+name_cv_y+' true\n') + for i in range(grid_bin_x): + for j in range(grid_bin_y): + line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]-shift) + if calc_der: + line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) + f.write(line+'\n') + f.write('\n') ### Calculate FES ### # on single grid point @@ -470,39 +472,38 @@ def calcFESpoint(start,end,point_x,point_y=None): fesB=-kbt*np.logaddexp.reduce(-1/kbt*fes[x>ts]) deltaF=fesB-fesA # actual printing - f=open(outfile,'w') - fields='#! FIELDS '+name_cv_x - if dim2: - fields+=' '+name_cv_y - fields+=' file.free uncertainty' - f.write(fields+'\n') - f.write('#! SET sample_size %d\n'%size) - f.write('#! SET effective_sample_size %g\n'%effsize) - if calc_deltaF: - f.write('#! SET DeltaF %g\n'%(deltaF)) - f.write('#! SET blocks_num %d\n'%blocks_num) - f.write('#! SET blocks_effective_num %g\n'%blocks_neff) - f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) - f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) - f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) - if period_x==0: - f.write('#! SET periodic_'+name_cv_x+' false\n') - else: - f.write('#! SET periodic_'+name_cv_x+' true\n') - if not dim2: - for i in range(grid_bin_x): - f.write((fmt+' '+fmt+' '+fmt+'\n')%(grid_cv_x[i],fes[i],fes_err[i])) - else: - f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) - f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) - f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) - if period_y==0: - f.write('#! SET periodic_'+name_cv_y+' false\n') - else: - f.write('#! SET periodic_'+name_cv_y+' true\n') - for i in range(grid_bin_x): - for j in range(grid_bin_y): - f.write((fmt+' '+fmt+' '+fmt+' '+fmt+'\n')%(x[i,j],y[i,j],fes[i,j],fes_err[i,j])) - f.write('\n') - f.close() + with open(outfile,'w') as f: + fields='#! FIELDS '+name_cv_x + if dim2: + fields+=' '+name_cv_y + fields+=' file.free uncertainty' + f.write(fields+'\n') + f.write('#! SET sample_size %d\n'%size) + f.write('#! SET effective_sample_size %g\n'%effsize) + if calc_deltaF: + f.write('#! SET DeltaF %g\n'%(deltaF)) + f.write('#! SET blocks_num %d\n'%blocks_num) + f.write('#! SET blocks_effective_num %g\n'%blocks_neff) + f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) + f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) + f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) + if period_x==0: + f.write('#! SET periodic_'+name_cv_x+' false\n') + else: + f.write('#! SET periodic_'+name_cv_x+' true\n') + if not dim2: + for i in range(grid_bin_x): + f.write((fmt+' '+fmt+' '+fmt+'\n')%(grid_cv_x[i],fes[i],fes_err[i])) + else: + f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) + f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) + f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) + if period_y==0: + f.write('#! SET periodic_'+name_cv_y+' false\n') + else: + f.write('#! SET periodic_'+name_cv_y+' true\n') + for i in range(grid_bin_x): + for j in range(grid_bin_y): + f.write((fmt+' '+fmt+' '+fmt+' '+fmt+'\n')%(x[i,j],y[i,j],fes[i,j],fes_err[i,j])) + f.write('\n') print(' ') diff --git a/user-doc/tutorials/others/opes-metad/FES_from_State.py b/user-doc/tutorials/others/opes-metad/FES_from_State.py index 6085b089ac..49866cbe1a 100755 --- a/user-doc/tutorials/others/opes-metad/FES_from_State.py +++ b/user-doc/tutorials/others/opes-metad/FES_from_State.py @@ -6,8 +6,8 @@ import sys import argparse import numpy as np -import pandas as pd #much faster reading from file -do_bck=False #requires the bck.meup.sh script +import pandas as pd +do_bck=False #backup files in plumed style if do_bck: bck_script='bck.meup.sh' #e.g. place the script in your ~/bin import subprocess @@ -66,11 +66,15 @@ ### Get data ### # get data and check number of stored states -data=pd.read_table(filename,sep='\s+',header=None) +try: + import datatable #datatable is faster than pandas, but less common + data=datatable.fread(filename,header=False).to_numpy() +except ImportError: + data=pd.read_table(filename,sep='\s+',header=None).to_numpy() fields_pos=[] -tot_lines=len(data.iloc[:,1]) +tot_lines=data.shape[0] for i in range(tot_lines): - if data.iloc[i,1]=='FIELDS': + if data[i,1]=='FIELDS': fields_pos.append(i) if len(fields_pos)==0: sys.exit(' no FIELDS found in file "'+filename+'"') @@ -87,15 +91,15 @@ print(' working... 0% of {:.0%}'.format(n/(len(fields_pos)-1)),end='\r') l=fields_pos[n] dim2=False - if len(data.iloc[l,:])==6: - name_cv_x=data.iloc[l,3] - elif len(data.iloc[l,:])==8: + if len(data[l,:])==6: + name_cv_x=data[l,3] + elif len(data[l,:])==8: dim2=True - name_cv_x=data.iloc[l,3] - name_cv_y=data.iloc[l,4] + name_cv_x=data[l,3] + name_cv_y=data[l,4] else: sys.exit(' wrong number of FIELDS in file "'+filename+'": only 1 or 2 dimensional bias are supported') - action=data.iloc[l+1,3] + action=data[l+1,3] if action=="OPES_METAD_state": if explore!='no': explore='no' @@ -106,82 +110,81 @@ print(' building free energy from OPES_METAD_EXPLORE') else: sys.exit(' This script works only with OPES_METAD_state and OPES_METAD_EXPLORE_state') - if data.iloc[l+2,2]!='biasfactor': + if data[l+2,2]!='biasfactor': sys.exit(' biasfactor not found!') sf=1 #scaling factor for explore mode if explore=='yes': - sf=float(data.iloc[l+2,3]) - if data.iloc[l+3,2]!='epsilon': + sf=float(data[l+2,3]) + if data[l+3,2]!='epsilon': sys.exit(' epsilon not found!') - epsilon=float(data.iloc[l+3,3]) - if data.iloc[l+4,2]!='kernel_cutoff': + epsilon=float(data[l+3,3]) + if data[l+4,2]!='kernel_cutoff': sys.exit(' kernel_cutoff not found!') - cutoff=float(data.iloc[l+4,3]) + cutoff=float(data[l+4,3]) val_at_cutoff=np.exp(-0.5*cutoff**2) - if data.iloc[l+6,2]!='zed': + if data[l+6,2]!='zed': sys.exit(' zed not found!') - Zed=float(data.iloc[l+6,3]) + Zed=float(data[l+6,3]) if explore=='no': - if data.iloc[l+7,2]!='sum_weights': + if data[l+7,2]!='sum_weights': sys.exit(' sum_weights not found!') - Zed*=float(data.iloc[l+7,3]) + Zed*=float(data[l+7,3]) if explore=='yes': - if data.iloc[l+9,2]!='counter': + if data[l+9,2]!='counter': sys.exit(' counter not found!') - Zed*=float(data.iloc[l+9,3]) + Zed*=float(data[l+9,3]) l+=10 #there are always at least 10 header lines # get periodicity period_x=0 period_y=0 - while data.iloc[l,0]=='#!': - if data.iloc[l,2]=='min_'+name_cv_x: - if data.iloc[l,3]=='-pi': + while data[l,0]=='#!': + if data[l,2]=='min_'+name_cv_x: + if data[l,3]=='-pi': grid_min_x=-np.pi else: - grid_min_x=float(data.iloc[l,3]) + grid_min_x=float(data[l,3]) l+=1 - if data.iloc[l,2]!='max_'+name_cv_x: + if data[l,2]!='max_'+name_cv_x: sys.exit(' min_%s was found, but not max_%s !'%(name_cv_x,name_cv_x)) - if data.iloc[l,3]=='pi': + if data[l,3]=='pi': grid_max_x=np.pi else: - grid_max_x=float(data.iloc[l,3]) + grid_max_x=float(data[l,3]) period_x=grid_max_x-grid_min_x if calc_der: sys.exit(' derivatives not supported with periodic CVs, remove --der option') - if dim2 and data.iloc[l,2]=='min_'+name_cv_y: - if data.iloc[l,3]=='-pi': + if dim2 and data[l,2]=='min_'+name_cv_y: + if data[l,3]=='-pi': grid_min_y=-np.pi else: - grid_min_y=float(data.iloc[l,3]) + grid_min_y=float(data[l,3]) l+=1 - if data.iloc[l,2]!='max_'+name_cv_y: + if data[l,2]!='max_'+name_cv_y: sys.exit(' min_%s was found, but not max_%s !'%(name_cv_y,name_cv_y)) - if data.iloc[l,3]=='pi': + if data[l,3]=='pi': grid_max_y=np.pi else: - grid_max_y=float(data.iloc[l,3]) + grid_max_y=float(data[l,3]) period_y=grid_max_y-grid_min_y if calc_der: sys.exit(' derivatives not supported with periodic CVs, remove --der option') l+=1 if l==fields_pos[-1]: sys.exit(' missing data!') -# get kernels - center_x=np.array(data.iloc[l:fields_pos[n+1],1],dtype=float) +# get kernels #TODO avoid this conversion + center_x=np.array(data[l:fields_pos[n+1],1],dtype=float) if dim2: - center_y=np.array(data.iloc[l:fields_pos[n+1],2],dtype=float) - sigma_x=np.array(data.iloc[l:fields_pos[n+1],3],dtype=float) - sigma_y=np.array(data.iloc[l:fields_pos[n+1],4],dtype=float) - height=np.array(data.iloc[l:fields_pos[n+1],5],dtype=float) + center_y=np.array(data[l:fields_pos[n+1],2],dtype=float) + sigma_x=np.array(data[l:fields_pos[n+1],3],dtype=float) + sigma_y=np.array(data[l:fields_pos[n+1],4],dtype=float) + height=np.array(data[l:fields_pos[n+1],5],dtype=float) else: - sigma_x=np.array(data.iloc[l:fields_pos[n+1],2],dtype=float) - height=np.array(data.iloc[l:fields_pos[n+1],3],dtype=float) + sigma_x=np.array(data[l:fields_pos[n+1],2],dtype=float) + height=np.array(data[l:fields_pos[n+1],3],dtype=float) ### Prepare the grid ### grid_bin_x=int(args.grid_bin.split(',')[0]) - if period_x==0: - grid_bin_x+=1 #same as plumed sum_hills + grid_bin_x+=1 #same as plumed sum_hills if args.grid_min is None: if period_x==0: #otherwise is already set grid_min_x=min(center_x) @@ -199,12 +202,14 @@ else: grid_max_x=float(args.grid_max.split(',')[0]) grid_cv_x=np.linspace(grid_min_x,grid_max_x,grid_bin_x) + if period_x==grid_cv_x[-1]-grid_cv_x[0]: #first and last are the same if periodic + grid_cv_x=grid_cv_x[:-1] + grid_bin_x-=1 if dim2: if len(args.grid_bin.split(','))!=2: sys.exit('two comma separated integers expected after --bin') grid_bin_y=int(args.grid_bin.split(',')[1]) - if period_y==0: - grid_bin_y+=1 #same as plumed sum_hills + grid_bin_y+=1 #same as plumed sum_hills if args.grid_min is None: if period_y==0: #otherwise is already set grid_min_y=min(center_y) @@ -226,6 +231,9 @@ else: grid_max_y=float(args.grid_max.split(',')[1]) grid_cv_y=np.linspace(grid_min_y,grid_max_y,grid_bin_y) + if period_y==grid_cv_y[-1]-grid_cv_y[0]: #first and last are the same if periodic + grid_cv_y=grid_cv_y[:-1] + grid_bin_y-=1 x,y=np.meshgrid(grid_cv_x,grid_cv_y) if calc_deltaF and (ts<=grid_min_x or ts>=grid_max_x): print(' +++ WARNING: the provided --deltaFat is out of the CV grid +++') @@ -301,44 +309,43 @@ cmd=subprocess.Popen(bck_script+' -i '+outfile,shell=True) cmd.wait() # actual print - f=open(outfile,'w') - fields='#! FIELDS '+name_cv_x - if dim2: - fields+=' '+name_cv_y - fields+=' file.free' - if calc_der: - fields+=' der_'+name_cv_x + with open(outfile,'w') as f: + fields='#! FIELDS '+name_cv_x if dim2: - fields+=' der_'+name_cv_y - f.write(fields+'\n') - if calc_deltaF: - f.write('#! SET DeltaF %g\n'%(deltaF)) - f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) - f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) - f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) - if period_x==0: - f.write('#! SET periodic_'+name_cv_x+' false\n') - else: - f.write('#! SET periodic_'+name_cv_x+' true\n') - if not dim2: - for i in range(grid_bin_x): - line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]) - if calc_der: - line+=(' '+fmt)%(der_fes_x[i]) - f.write(line+'\n') - else: - f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) - f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) - f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) - if period_y==0: - f.write('#! SET periodic_'+name_cv_y+' false\n') + fields+=' '+name_cv_y + fields+=' file.free' + if calc_der: + fields+=' der_'+name_cv_x + if dim2: + fields+=' der_'+name_cv_y + f.write(fields+'\n') + if calc_deltaF: + f.write('#! SET DeltaF %g\n'%(deltaF)) + f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) + f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) + f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) + if period_x==0: + f.write('#! SET periodic_'+name_cv_x+' false\n') else: - f.write('#! SET periodic_'+name_cv_y+' true\n') - for i in range(grid_bin_y): - for j in range(grid_bin_x): - line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]) + f.write('#! SET periodic_'+name_cv_x+' true\n') + if not dim2: + for i in range(grid_bin_x): + line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]) if calc_der: - line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) + line+=(' '+fmt)%(der_fes_x[i]) f.write(line+'\n') - f.write('\n') - f.close() + else: + f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) + f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) + f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) + if period_y==0: + f.write('#! SET periodic_'+name_cv_y+' false\n') + else: + f.write('#! SET periodic_'+name_cv_y+' true\n') + for i in range(grid_bin_y): + for j in range(grid_bin_x): + line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]) + if calc_der: + line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) + f.write(line+'\n') + f.write('\n') diff --git a/user-doc/tutorials/others/opes-metad/State_from_Kernels.py b/user-doc/tutorials/others/opes-metad/State_from_Kernels.py index fb8e3bc3d5..4ac693ed6c 100755 --- a/user-doc/tutorials/others/opes-metad/State_from_Kernels.py +++ b/user-doc/tutorials/others/opes-metad/State_from_Kernels.py @@ -22,55 +22,54 @@ tmp_plumed_file=args.tmpname #get info -f=open(filename,'r') -line=f.readline() #fields -if line.split()[1]!='FIELDS': - sys.exit(error%(' no FIELDS found in file "'+filename+'"')) -if len(line.split())<7: - sys.exit(error%(' not enough FIELDS found in file "'+filename+'"')) -if (len(line.split())-5)%2!=0: - sys.exit(error%(' wrong number of FIELDS found in file "'+filename+'"')) -ncv=int((len(line.split())-5)/2) -cvname=[] -for i in range(ncv): - cvname.append(line.split()[3+i]) - if line.split()[3+ncv+i]!='sigma_'+cvname[i]: - sys.exit(error%(' expected "sigma_%s" instead of "%s"'%(cvname[i],line.split()[4+i]))) -line=f.readline() #action -if line.split()[3]=='OPES_METAD_kernels': - action='OPES_METAD' -elif line.split()[3]=='OPES_METAD_EXPLORE_kernels': - action='OPES_METAD_EXPLORE' -else: - sys.exit(error%(' this script only works with OPES_METAD or OPES_METAD_EXPLORE KERNELS files')) -line=f.readline() #biasfactor -if line.split()[2]!='biasfactor': - sys.exit(error%(' biasfactor not found!')) -biasfactor=line.split()[3] -line=f.readline() #epsilon -if line.split()[2]!='epsilon': - sys.exit(error%(' epsilon not found!')) -epsilon=line.split()[3] -line=f.readline() #kernel_cutoff -if line.split()[2]!='kernel_cutoff': - sys.exit(error%(' kernel_cutoff not found!')) -kernel_cutoff=line.split()[3] -line=f.readline() #compression_threshold -if line.split()[2]!='compression_threshold': - sys.exit(error%(' compression_threshold not found!')) -compression_threshold=line.split()[3] -periodic=['NO']*ncv -line=f.readline() -while line.split()[0]=='#!': +with open(filename,'r') as f: + line=f.readline() #fields + if line.split()[1]!='FIELDS': + sys.exit(error%(' no FIELDS found in file "'+filename+'"')) + if len(line.split())<7: + sys.exit(error%(' not enough FIELDS found in file "'+filename+'"')) + if (len(line.split())-5)%2!=0: + sys.exit(error%(' wrong number of FIELDS found in file "'+filename+'"')) + ncv=int((len(line.split())-5)/2) + cvname=[] for i in range(ncv): - if line.split()[2]=='min_'+cvname[i]: - periodic[i]=line.split()[3]+',' - line=f.readline() - if line.split()[2]!='max_'+cvname[i]: - sys.exit(error%(' periodic CVs should have both min and max value!')) - periodic[i]+=line.split()[3] + cvname.append(line.split()[3+i]) + if line.split()[3+ncv+i]!='sigma_'+cvname[i]: + sys.exit(error%(' expected "sigma_%s" instead of "%s"'%(cvname[i],line.split()[4+i]))) + line=f.readline() #action + if line.split()[3]=='OPES_METAD_kernels': + action='OPES_METAD' + elif line.split()[3]=='OPES_METAD_EXPLORE_kernels': + action='OPES_METAD_EXPLORE' + else: + sys.exit(error%(' this script only works with OPES_METAD or OPES_METAD_EXPLORE KERNELS files')) + line=f.readline() #biasfactor + if line.split()[2]!='biasfactor': + sys.exit(error%(' biasfactor not found!')) + biasfactor=line.split()[3] + line=f.readline() #epsilon + if line.split()[2]!='epsilon': + sys.exit(error%(' epsilon not found!')) + epsilon=line.split()[3] + line=f.readline() #kernel_cutoff + if line.split()[2]!='kernel_cutoff': + sys.exit(error%(' kernel_cutoff not found!')) + kernel_cutoff=line.split()[3] + line=f.readline() #compression_threshold + if line.split()[2]!='compression_threshold': + sys.exit(error%(' compression_threshold not found!')) + compression_threshold=line.split()[3] + periodic=['NO']*ncv line=f.readline() -f.close() + while line.split()[0]=='#!': + for i in range(ncv): + if line.split()[2]=='min_'+cvname[i]: + periodic[i]=line.split()[3]+',' + line=f.readline() + if line.split()[2]!='max_'+cvname[i]: + sys.exit(error%(' periodic CVs should have both min and max value!')) + periodic[i]+=line.split()[3] + line=f.readline() #unfourtunately plumed does not allow for CVs to be named with a dot #for now we only support .x .y .z in no periodic CVs @@ -111,9 +110,8 @@ for ii in range(1,ncv): plumed_input+=',1' -f=open(tmp_plumed_file,'w') -f.write(plumed_input) -f.close() +with open(tmp_plumed_file,'w') as f: + f.write(plumed_input) #run driver cmd_string=plumed_exe+' driver --noatoms --plumed '+tmp_plumed_file From c1567fb08f0ff36409d9348ed6a1c0e6c53e4b38 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 23 May 2023 11:31:16 +0200 Subject: [PATCH 054/182] clearer use of configurable files --- scripts/CMakeLists.txt | 16 ++++++++-------- src/CMakeLists.txt | 14 ++++++++------ 2 files changed, 16 insertions(+), 14 deletions(-) diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index 6f6b038cab..ddb1e109d0 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -7,7 +7,7 @@ patch.sh selector.sh vim2html.sh ) -Message(AUTHOR_WARNING "the scripts are configured with the \"Install\" configuration") +Message(AUTHOR_WARNING "the scripts are configured only with the \"Install\" configuration") foreach(script ${SCRIPTS}) install(FILES ${script} DESTINATION lib/${program_name}/scripts @@ -19,16 +19,16 @@ foreach(script ${SCRIPTS}) #here is set up the "ifeq ($(PLUMED_INSTALL),Install)" # If plumed is installed, single paths can be overridden using env vars file(CONFIGURE OUTPUT ${adaptedScript} - CONTENT -"#! /usr/bin/env bash + CONTENT [[#! /usr/bin/env bash echo 'NOTE: shell only version, useful when plumed is cross compiled' >&2 export PLUMED_IS_INSTALLED=yes -export PLUMED_ROOT=\"\${PLUMED_ROOT-@CMAKE_INSTALL_PREFIX@/lib/@program_name@}\" -export PLUMED_INCLUDEDIR=\"\${PLUMED_INCLUDEDIR-@CMAKE_INSTALL_PREFIX@/include}\" -export PLUMED_HTMLDIR=\"\${PLUMED_HTMLDIR=@CMAKE_INSTALL_PREFIX@/share/doc/plumed}\" -export PLUMED_PROGRAM_NAME=\"\${PLUMED_PROGRAM_NAME-@program_name@}\" +export PLUMED_ROOT="${PLUMED_ROOT-@CMAKE_INSTALL_PREFIX@/lib/@program_name@}" +export PLUMED_INCLUDEDIR="${PLUMED_INCLUDEDIR-@CMAKE_INSTALL_PREFIX@/include}" +export PLUMED_HTMLDIR="${PLUMED_HTMLDIR=@CMAKE_INSTALL_PREFIX@/share/doc/plumed}" +export PLUMED_PROGRAM_NAME="${PLUMED_PROGRAM_NAME-@program_name@}" export PLUMED_VERSION=@PLUMED_VERSION_LONG@ -source \"\${PLUMED_ROOT}/scripts/@script@\"" +source "${PLUMED_ROOT}/scripts/@script@" +]] @ONLY ) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2e26bafe2e..1837f46af8 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -347,6 +347,7 @@ install (TARGETS archiveplumedKernel sharedplumedKernel ARCHIVE LIBRARY ) add_subdirectory(main) +#add_subdirectory(lib) #print_target_property(cltools COMPILE_DEFINITIONS) #print_target_property(molfile COMPILE_DEFINITIONS) @@ -365,12 +366,13 @@ add_subdirectory(main) ################################################################################ file(CONFIGURE OUTPUT sourceme.sh - CONTENT "export PATH=\"@CMAKE_BINARY_DIR@/src/main/:$PATH\" -export LIBRARY_PATH=\"@CMAKE_BINARY_DIR@/src/:$LIBRARY_PATH\" -export LD_LIBRARY_PATH=\"@CMAKE_BINARY_DIR@/src/:$LD_LIBRARY_PATH\" -export PLUMED_KERNEL=\"@CMAKE_BINARY_DIR@/src/libplumedKernel.so\" -export PLUMED_VIMPATH=\"@CMAKE_SOURCE_DIR@/vim\" -export PYTHONPATH=\"@CMAKE_SOURCE_DIR@/python:$PYTHONPATH\"" + CONTENT [[export PATH="@CMAKE_BINARY_DIR@/src/main/:$PATH" +export LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LIBRARY_PATH" +export LD_LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LD_LIBRARY_PATH" +export PLUMED_KERNEL="@CMAKE_BINARY_DIR@/src/libplumedKernel.so" +export PLUMED_VIMPATH="@CMAKE_SOURCE_DIR@/vim" +export PYTHONPATH="@CMAKE_SOURCE_DIR@/python:$PYTHONPATH" +]] #ESCAPE_QUOTES @ONLY ) From 3f268f5342076f077f00a904e1f88d336c4ff676 Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 23 May 2023 12:21:59 +0200 Subject: [PATCH 055/182] tab formatting --- .../others/opes-metad/FES_from_Reweighting.py | 306 +++++++++--------- 1 file changed, 153 insertions(+), 153 deletions(-) diff --git a/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py b/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py index 1c909e2c1e..aa6d91a982 100755 --- a/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py +++ b/user-doc/tutorials/others/opes-metad/FES_from_Reweighting.py @@ -87,98 +87,98 @@ sys.exit(error%('only 1D and 2D are supported')) # get cvs with open(filename,'r') as f: - fields=f.readline().split() - if fields[1]!='FIELDS': - sys.exit(error%('no FIELDS found in "%s"'%filename)) + fields=f.readline().split() + if fields[1]!='FIELDS': + sys.exit(error%('no FIELDS found in "%s"'%filename)) + try: + col_x=int(args_cv.split(',')[0])-1 + name_cv_x=fields[col_x+2] + except ValueError: + col_x=-1 + name_cv_x=args_cv.split(',')[0] + for i in range(len(fields)): + if fields[i]==name_cv_x: + col_x=i-2 + if col_x==-1: + sys.exit(error%('cv "%s" not found'%name_cv_x)) + if dim2: try: - col_x=int(args_cv.split(',')[0])-1 - name_cv_x=fields[col_x+2] + col_y=int(args_cv.split(',')[1])-1 + name_cv_y=fields[col_y+2] except ValueError: - col_x=-1 - name_cv_x=args_cv.split(',')[0] + col_y=-1 + name_cv_y=args_cv.split(',')[1] for i in range(len(fields)): - if fields[i]==name_cv_x: - col_x=i-2 - if col_x==-1: - sys.exit(error%('cv "%s" not found'%name_cv_x)) - if dim2: - try: - col_y=int(args_cv.split(',')[1])-1 - name_cv_y=fields[col_y+2] - except ValueError: - col_y=-1 - name_cv_y=args_cv.split(',')[1] - for i in range(len(fields)): - if fields[i]==name_cv_y: - col_y=i-2 - if col_y==-1: - sys.exit(error%('cv "%s" not found'%name_cv_y)) -# get bias - if args_bias=='NO' or args_bias=='no': + if fields[i]==name_cv_y: + col_y=i-2 + if col_y==-1: + sys.exit(error%('cv "%s" not found'%name_cv_y)) + # get bias + if args_bias=='NO' or args_bias=='no': + col_bias=[] + else: + try: + col_bias=[int(col)-1 for col in args_bias.split(',')] + except ValueError: col_bias=[] - else: - try: - col_bias=[int(col)-1 for col in args_bias.split(',')] - except ValueError: - col_bias=[] - if args_bias=='.bias': + if args_bias=='.bias': + for i in range(len(fields)): + if fields[i].find('.bias')!=-1 or fields[i].find('.rbias')!=-1: + col_bias.append(i-2) + else: + for j in range(len(args_bias.split(','))): for i in range(len(fields)): - if fields[i].find('.bias')!=-1 or fields[i].find('.rbias')!=-1: + if fields[i]==args_bias.split(',')[j]: col_bias.append(i-2) - else: - for j in range(len(args_bias.split(','))): - for i in range(len(fields)): - if fields[i]==args_bias.split(',')[j]: - col_bias.append(i-2) - if len(col_bias)!=len(args_bias.split(',')): - sys.exit(error%('found %d matching biases, but %d were requested. Use columns number to avoid ambiguity'%(len(col_bias),len(args_bias.split(','))))) - print(' using cv "%s" found at column %d'%(name_cv_x,col_x+1)) - if dim2: - print(' using cv "%s" found at column %d'%(name_cv_y,col_y+1)) - if len(col_bias)==0: - print(' no bias') - for col in col_bias: - print(' using bias "%s" found at column %d'%(fields[col+2],col+1)) -# get periodicity - period_x=0 - period_y=0 - header_lines=1 - line=f.readline().split() - while line[0]=='#!': + if len(col_bias)!=len(args_bias.split(',')): + sys.exit(error%('found %d matching biases, but %d were requested. Use columns number to avoid ambiguity'%(len(col_bias),len(args_bias.split(','))))) + print(' using cv "%s" found at column %d'%(name_cv_x,col_x+1)) + if dim2: + print(' using cv "%s" found at column %d'%(name_cv_y,col_y+1)) + if len(col_bias)==0: + print(' no bias') + for col in col_bias: + print(' using bias "%s" found at column %d'%(fields[col+2],col+1)) + # get periodicity + period_x=0 + period_y=0 + header_lines=1 + line=f.readline().split() + while line[0]=='#!': + header_lines+=1 + if line[2]=='min_'+name_cv_x: + if line[3]=='-pi': + grid_min_x=-np.pi + else: + grid_min_x=float(line[3]) + line=f.readline().split() header_lines+=1 - if line[2]=='min_'+name_cv_x: - if line[3]=='-pi': - grid_min_x=-np.pi - else: - grid_min_x=float(line[3]) - line=f.readline().split() - header_lines+=1 - if line[2]!='max_'+name_cv_x: - sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_x,name_cv_x))) - if line[3]=='pi': - grid_max_x=np.pi - else: - grid_max_x=float(line[3]) - period_x=grid_max_x-grid_min_x - if calc_der: - sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) - if dim2 and line[2]=='min_'+name_cv_y: - if line[3]=='-pi': - grid_min_y=-np.pi - else: - grid_min_y=float(line[3]) - line=f.readline().split() - header_lines+=1 - if line[2]!='max_'+name_cv_y: - sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_y,name_cv_y))) - if line[3]=='pi': - grid_max_y=np.pi - else: - grid_max_y=float(line[3]) - period_y=grid_max_y-grid_min_y - if calc_der: - sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) + if line[2]!='max_'+name_cv_x: + sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_x,name_cv_x))) + if line[3]=='pi': + grid_max_x=np.pi + else: + grid_max_x=float(line[3]) + period_x=grid_max_x-grid_min_x + if calc_der: + sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) + if dim2 and line[2]=='min_'+name_cv_y: + if line[3]=='-pi': + grid_min_y=-np.pi + else: + grid_min_y=float(line[3]) line=f.readline().split() + header_lines+=1 + if line[2]!='max_'+name_cv_y: + sys.exit(error%('min_%s was found, but not max_%s !'%(name_cv_y,name_cv_y))) + if line[3]=='pi': + grid_max_y=np.pi + else: + grid_max_y=float(line[3]) + period_y=grid_max_y-grid_min_y + if calc_der: + sys.exit(error%('derivatives not supported with periodic CVs, remove --der option')) + line=f.readline().split() skipme=header_lines+args_skiprows # get sigma sigma_x=float(args_sigma.split(',')[0]) @@ -325,47 +325,47 @@ def printFES(outfilename): deltaF=fesB-fesA #actual printing with open(outfilename,'w') as f: - fields='#! FIELDS '+name_cv_x + fields='#! FIELDS '+name_cv_x + if dim2: + fields+=' '+name_cv_y + fields+=' file.free' + if calc_der: + fields+=' der_'+name_cv_x if dim2: - fields+=' '+name_cv_y - fields+=' file.free' - if calc_der: - fields+=' der_'+name_cv_x - if dim2: - fields+=' der_'+name_cv_y - f.write(fields+'\n') - f.write('#! SET sample_size %d\n'%size) - f.write('#! SET effective_sample_size %g\n'%effsize) - if calc_deltaF: - f.write('#! SET DeltaF %g\n'%(deltaF)) - f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) - f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) - f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) - if period_x==0: - f.write('#! SET periodic_'+name_cv_x+' false\n') + fields+=' der_'+name_cv_y + f.write(fields+'\n') + f.write('#! SET sample_size %d\n'%size) + f.write('#! SET effective_sample_size %g\n'%effsize) + if calc_deltaF: + f.write('#! SET DeltaF %g\n'%(deltaF)) + f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) + f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) + f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) + if period_x==0: + f.write('#! SET periodic_'+name_cv_x+' false\n') + else: + f.write('#! SET periodic_'+name_cv_x+' true\n') + if not dim2: + for i in range(grid_bin_x): + line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]-shift) + if calc_der: + line+=(' '+fmt)%(der_fes_x[i]) + f.write(line+'\n') + else: + f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) + f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) + f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) + if period_y==0: + f.write('#! SET periodic_'+name_cv_y+' false\n') else: - f.write('#! SET periodic_'+name_cv_x+' true\n') - if not dim2: - for i in range(grid_bin_x): - line=(fmt+' '+fmt)%(grid_cv_x[i],fes[i]-shift) + f.write('#! SET periodic_'+name_cv_y+' true\n') + for i in range(grid_bin_x): + for j in range(grid_bin_y): + line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]-shift) if calc_der: - line+=(' '+fmt)%(der_fes_x[i]) + line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) f.write(line+'\n') - else: - f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) - f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) - f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) - if period_y==0: - f.write('#! SET periodic_'+name_cv_y+' false\n') - else: - f.write('#! SET periodic_'+name_cv_y+' true\n') - for i in range(grid_bin_x): - for j in range(grid_bin_y): - line=(fmt+' '+fmt+' '+fmt)%(x[i,j],y[i,j],fes[i,j]-shift) - if calc_der: - line+=(' '+fmt+' '+fmt)%(der_fes_x[i,j],der_fes_y[i,j]) - f.write(line+'\n') - f.write('\n') + f.write('\n') ### Calculate FES ### # on single grid point @@ -473,37 +473,37 @@ def calcFESpoint(start,end,point_x,point_y=None): deltaF=fesB-fesA # actual printing with open(outfile,'w') as f: - fields='#! FIELDS '+name_cv_x - if dim2: - fields+=' '+name_cv_y - fields+=' file.free uncertainty' - f.write(fields+'\n') - f.write('#! SET sample_size %d\n'%size) - f.write('#! SET effective_sample_size %g\n'%effsize) - if calc_deltaF: - f.write('#! SET DeltaF %g\n'%(deltaF)) - f.write('#! SET blocks_num %d\n'%blocks_num) - f.write('#! SET blocks_effective_num %g\n'%blocks_neff) - f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) - f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) - f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) - if period_x==0: - f.write('#! SET periodic_'+name_cv_x+' false\n') - else: - f.write('#! SET periodic_'+name_cv_x+' true\n') - if not dim2: - for i in range(grid_bin_x): - f.write((fmt+' '+fmt+' '+fmt+'\n')%(grid_cv_x[i],fes[i],fes_err[i])) + fields='#! FIELDS '+name_cv_x + if dim2: + fields+=' '+name_cv_y + fields+=' file.free uncertainty' + f.write(fields+'\n') + f.write('#! SET sample_size %d\n'%size) + f.write('#! SET effective_sample_size %g\n'%effsize) + if calc_deltaF: + f.write('#! SET DeltaF %g\n'%(deltaF)) + f.write('#! SET blocks_num %d\n'%blocks_num) + f.write('#! SET blocks_effective_num %g\n'%blocks_neff) + f.write('#! SET min_'+name_cv_x+' %g\n'%(grid_min_x)) + f.write('#! SET max_'+name_cv_x+' %g\n'%(grid_max_x)) + f.write('#! SET nbins_'+name_cv_x+' %g\n'%(grid_bin_x)) + if period_x==0: + f.write('#! SET periodic_'+name_cv_x+' false\n') + else: + f.write('#! SET periodic_'+name_cv_x+' true\n') + if not dim2: + for i in range(grid_bin_x): + f.write((fmt+' '+fmt+' '+fmt+'\n')%(grid_cv_x[i],fes[i],fes_err[i])) + else: + f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) + f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) + f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) + if period_y==0: + f.write('#! SET periodic_'+name_cv_y+' false\n') else: - f.write('#! SET min_'+name_cv_y+' %g\n'%(grid_min_y)) - f.write('#! SET max_'+name_cv_y+' %g\n'%(grid_max_y)) - f.write('#! SET nbins_'+name_cv_y+' %g\n'%(grid_bin_y)) - if period_y==0: - f.write('#! SET periodic_'+name_cv_y+' false\n') - else: - f.write('#! SET periodic_'+name_cv_y+' true\n') - for i in range(grid_bin_x): - for j in range(grid_bin_y): - f.write((fmt+' '+fmt+' '+fmt+' '+fmt+'\n')%(x[i,j],y[i,j],fes[i,j],fes_err[i,j])) - f.write('\n') + f.write('#! SET periodic_'+name_cv_y+' true\n') + for i in range(grid_bin_x): + for j in range(grid_bin_y): + f.write((fmt+' '+fmt+' '+fmt+' '+fmt+'\n')%(x[i,j],y[i,j],fes[i,j],fes_err[i,j])) + f.write('\n') print(' ') From 620b5455dd5492033cc06076cbf132da1b27039e Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 23 May 2023 12:27:48 +0200 Subject: [PATCH 056/182] update changelog --- CHANGES/v2.8.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/CHANGES/v2.8.md b/CHANGES/v2.8.md index 4c0064806c..85a903b4f4 100644 --- a/CHANGES/v2.8.md +++ b/CHANGES/v2.8.md @@ -95,3 +95,7 @@ Changes from version 2.7 which are relevant for users: - GROMACS patches for v2021 and v2022 have been updated to use -rerun with -plumed again: needs patch to be reapplied - Fixed a few cases where plumed was aborting rather than throwing an exception - Fixed `wrapper/Plumed.h` so that more compilers are covered (see \issue{897}). + +## Version 2.8.3 + +- Fixed a numerical instability in \ref OPES_EXPANDED that could cause `-inf` to appear in the DELTAFS file when biasing large systems From 3c426c347bc7f90712390ea115486127d9a50b9b Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Tue, 23 May 2023 12:39:43 +0200 Subject: [PATCH 057/182] more in changelog --- CHANGES/v2.8.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGES/v2.8.md b/CHANGES/v2.8.md index 85a903b4f4..e128c6fce2 100644 --- a/CHANGES/v2.8.md +++ b/CHANGES/v2.8.md @@ -99,3 +99,5 @@ Changes from version 2.7 which are relevant for users: ## Version 2.8.3 - Fixed a numerical instability in \ref OPES_EXPANDED that could cause `-inf` to appear in the DELTAFS file when biasing large systems +- Small fixes in the test suite to make sure `plumed` is always invoked with `--no-mpi` when testing for features. This avoids + problems that were appearing when testing with some specific versions of OpenMPI. From 5982e8e9ec33bada3212ea17e290a473d81a8adf Mon Sep 17 00:00:00 2001 From: Michele Invernizzi Date: Tue, 23 May 2023 15:42:19 +0200 Subject: [PATCH 058/182] robust neff for step estimation --- src/opes/ExpansionCVs.cpp | 26 +++++++++++--------------- 1 file changed, 11 insertions(+), 15 deletions(-) diff --git a/src/opes/ExpansionCVs.cpp b/src/opes/ExpansionCVs.cpp index 93c846f601..84862d7254 100644 --- a/src/opes/ExpansionCVs.cpp +++ b/src/opes/ExpansionCVs.cpp @@ -144,16 +144,18 @@ unsigned ExpansionCVs::estimateNumSteps(const double left_side,const double righ log.printf(" +++ WARNING +++ %s_MIN and %s_MAX are equal to %s, using single step\n",msg.c_str(),msg.c_str(),msg.c_str()); return 1; } - auto get_neff_HWHM=[](const double side,const std::vector& obs,const double av_obs) //HWHM = half width at half maximum. neff is in general not symmetric + auto get_neff_HWHM=[](const double side,const std::vector& obs) //HWHM = half width at half maximum. neff is in general not symmetric { //func: Neff/N-0.5 is a function between -0.5 and 0.5 - auto func=[](const long double delta,const std::vector& obs, const double av_obs) + auto func=[](const long double delta,const std::vector& obs) { - long double sum_w=0; - long double sum_w2=0; + double sum_w=0; + double sum_w2=0; + //we could avoid recomputing safe_shift every time, but here speed is not a concern + const double safe_shift=delta<0?*std::max_element(obs.begin(),obs.end()):*std::min_element(obs.begin(),obs.end()); for(unsigned t=0; t=0) return 0.0; //no zero is present! if(b<0) //left side case @@ -188,24 +190,18 @@ unsigned ExpansionCVs::estimateNumSteps(const double left_side,const double righ func_b=func_c; } c=(a*func_b-b*func_a)/(func_b-func_a); - func_c=func(c,obs,av_obs); //func is evaluated only here, it might be expensive + func_c=func(c,obs); //func is evaluated only here, it might be expensive } return std::abs(c); }; -//set average to zero, for numerical stability - double av_obs=0; - for(unsigned t=0; t Date: Tue, 23 May 2023 16:21:30 +0200 Subject: [PATCH 059/182] remove last long double --- src/opes/ExpansionCVs.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/opes/ExpansionCVs.cpp b/src/opes/ExpansionCVs.cpp index 84862d7254..321c29ae4d 100644 --- a/src/opes/ExpansionCVs.cpp +++ b/src/opes/ExpansionCVs.cpp @@ -147,7 +147,7 @@ unsigned ExpansionCVs::estimateNumSteps(const double left_side,const double righ auto get_neff_HWHM=[](const double side,const std::vector& obs) //HWHM = half width at half maximum. neff is in general not symmetric { //func: Neff/N-0.5 is a function between -0.5 and 0.5 - auto func=[](const long double delta,const std::vector& obs) + auto func=[](const double delta,const std::vector& obs) { double sum_w=0; double sum_w2=0; From 132b58cb210d1c504e00b8a1bb1923e31797d708 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 24 May 2023 16:04:45 +0200 Subject: [PATCH 060/182] sliglhtly more aligned to the make install --- src/CMakeLists.txt | 40 ++++++++++++++++++++--- src/asmjit/CMakeLists.txt | 4 +++ src/config/CMakeLists.txt | 15 +++++++-- src/lib/CMakeLists.txt | 68 +++++++++++++++++++++++++++++++++++++++ src/main/CMakeLists.txt | 4 +++ 5 files changed, 123 insertions(+), 8 deletions(-) create mode 100644 src/lib/CMakeLists.txt diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 1837f46af8..606fb36a71 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -17,6 +17,7 @@ set (PLUMED_PATCHES ${PLUMED_MAIN_DIR}/patches) option(all_modules "Activates all modules, if on ignores the values of module_name when compiling" OFF) +#this is a list of the activated modules that will be included into the kernel set(modulesForKernel "") ################################################################################ @@ -229,10 +230,6 @@ endif() # --enable-dependency-tracking # enable dependency tracking, default: yes # --enable-rpath enable store rpath, default: no -# --enable-absolute-soname -# enable store absolute soname (Linux only - this is -# the default behavior on OSX). Only enable for -# testing!, default: no # --enable-absolute-install-name # enable store absolute relative (OSX only - disable # to have a behavior similar to Linux). Only disable @@ -347,7 +344,7 @@ install (TARGETS archiveplumedKernel sharedplumedKernel ARCHIVE LIBRARY ) add_subdirectory(main) -#add_subdirectory(lib) +add_subdirectory(lib) #print_target_property(cltools COMPILE_DEFINITIONS) #print_target_property(molfile COMPILE_DEFINITIONS) @@ -376,3 +373,36 @@ export PYTHONPATH="@CMAKE_SOURCE_DIR@/python:$PYTHONPATH" #ESCAPE_QUOTES @ONLY ) + +set (TODO [[ + #TODO + -D__PLUMED_LIBCXX11=1 +-DSTDC_HEADERS=1 +-DHAVE_SYS_TYPES_H=1 +-DHAVE_SYS_STAT_H=1 +-DHAVE_STDLIB_H=1 +-DHAVE_STRING_H=1 +-DHAVE_MEMORY_H=1 +-DHAVE_STRINGS_H=1 +-DHAVE_INTTYPES_H=1 +-DHAVE_STDINT_H=1 +-DHAVE_UNISTD_H=1 +-D__PLUMED_HAS_EXTERNAL_BLAS=1 +-D__PLUMED_HAS_EXTERNAL_LAPACK=1 +-D__PLUMED_HAS_MOLFILE_PLUGINS=1 +-D__PLUMED_HAS_MPI=1 +-D__PLUMED_HAS_ASMJIT=1 +-D__PLUMED_HAS_CREGEX=1 +-D__PLUMED_HAS_DLOPEN=1 +-D__PLUMED_HAS_RTLD_DEFAULT=1 +-D__PLUMED_HAS_CHDIR=1 +-D__PLUMED_HAS_SUBPROCESS=1 +-D__PLUMED_HAS_GETCWD=1 +-D__PLUMED_HAS_POPEN=1 +-D__PLUMED_HAS_EXECINFO=1 +-D__PLUMED_HAS_ZLIB=1 +-D__PLUMED_HAS_GSL=1 +-D__PLUMED_HAS_FFTW=1 +-DNDEBUG=1 +-D_REENTRANT=1 +]] \ No newline at end of file diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index 5e2a864341..369b6469f3 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -58,3 +58,7 @@ NEEDS DEPENDS ) + +if(module_${module_name} ) + target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_ASMJIT=1) +endif() \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 01b143d540..332406a42d 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -38,7 +38,7 @@ option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) if(CMAKE_DL_LIBS) target_link_libraries(config INTERFACE ${CMAKE_DL_LIBS}) - target_compile_definitions(config INTERFACE __PLUMED_HAS_DLOPEN) + target_compile_definitions(config INTERFACE __PLUMED_HAS_DLOPEN=1) endif(CMAKE_DL_LIBS) endif(enable_dlopen) # --disable-openmp do not use OpenMP @@ -55,7 +55,7 @@ if(enable_zlib) find_package(ZLIB) if(ZLIB_FOUND) target_link_libraries(config INTERFACE ZLIB::ZLIB) - target_compile_definitions(config INTERFACE __PLUMED_HAS_ZLIB) + target_compile_definitions(config INTERFACE __PLUMED_HAS_ZLIB=1) endif(ZLIB_FOUND) endif(enable_zlib) @@ -63,7 +63,16 @@ target_link_libraries(Config PUBLIC config) target_include_directories(Config PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) - +############################################################################## +#TODO:IMPLEMENT CORRECTLY +# --enable-absolute-soname +# enable store absolute soname (Linux only - this is +# the default behavior on OSX). Only enable for +# testing!, default: no +option(enable_absolute_soname + "enable store absolute soname (Linux only - this is the default behavior on OSX). Only enable for testing!, default: no" + OFF) +############################################################################## configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in Makefile.cmakeMocked.conf @ONLY) add_custom_command(OUTPUT Makefile.conf.xxd diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt new file mode 100644 index 0000000000..dc9d784f19 --- /dev/null +++ b/src/lib/CMakeLists.txt @@ -0,0 +1,68 @@ +#here we redefine some variables, +#the scope of these variables is this file only +#the renaming is needed to align the procedure with the standard Makefile + +set(_SOEXT_ ${SOEXT}) +set(_program_name_ ${program_name}) +set(_libdir_ ${CMAKE_INSTALL_PREFIX}lib) +set(_bindir_ ${CMAKE_INSTALL_PREFIX}${CMAKE_INSTALL_BINDIR}) +set(_includedir_ ${CMAKE_INSTALL_PREFIX}${CMAKE_INSTALL_INCLUDEDIR}) +if(enable_absolute_soname) + set(_use_absolute_soname_ "yes") +else() + set(_use_absolute_soname_ "no") +endif(enable_absolute_soname) +set(exec_prefix ${CMAKE_INSTALL_PREFIX}) +configure_file(modulefile.in modulefile @ONLY) +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/modulefile +DESTINATION lib/${program_name} +PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ +) +set( _libs_ "") +#get_target_property(_private_libs_ plumed_bin COMPILE_DEFINITIONS) + # -D$, -D> +set( _private_libs_ "-l$, -l>")#(LIBS) $(DYNAMIC_LIBS)) +#set( _private_libs_ "-l$, -l>") +#set( _private_libs_ $-D$, -D>) +set( _prefix_ ${CMAKE_INSTALL_PREFIX}) +set( _exec_prefix_ ${exec_prefix}) +set( _VERSION_ ${PLUMED_VERSION_LONG}) +set( _conflicts_ "") +set( _cppflags_ "") +set( _extra_ "") + +configure_file(pkgconfig.in ${program_name}.pc.in @ONLY) +file(GENERATE OUTPUT ${program_name}.pc + INPUT ${CMAKE_CURRENT_BINARY_DIR}/${program_name}.pc.in TARGET lapack) + + +set(_libs_ $(LIBS_PLUMED_KERNEL)) +set(_private_libs_ $(LIBS) $(DYNAMIC_LIBS)) +set( _cppflags_ "-D$, -D>") +set(_extra_ "(full version, including internals)") + +configure_file(pkgconfig.in ${program_name}Internals.pc.in @ONLY) +file(GENERATE OUTPUT ${program_name}Internals.pc + INPUT ${CMAKE_CURRENT_BINARY_DIR}/${program_name}Internals.pc.in TARGET plumed_bin) +set( t [[ +set(_program_name_ ${program_name}Wrapper) +set(_libs_ $(LIBS)) +set(_private_libs_ "") +set(_cppflags_ "") +set(_extra_ "(wrapper-only version, set PLUMED_KERNEL at runtime)") +> install/pkgconfigWrapper + +configure_file(pkgconfig.in ${program_name}Wrapper.pc @ONLY) + +install(FILES + ${CMAKE_CURRENT_BINARY_DIR}/${program_name}.pc + ${CMAKE_CURRENT_BINARY_DIR}/${program_name}Internals.pc + ${CMAKE_CURRENT_BINARY_DIR}/${program_name}Wrapper.pc +DESTINATION lib/pkgconfig + PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ +) +]]) \ No newline at end of file diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index d54af554a0..419300a9a4 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -42,6 +42,10 @@ install (TARGETS plumed_bin RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}) +install (TARGETS plumed_bin_runtime +RUNTIME +DESTINATION lib/${program_name}) + #consider adding install manifest: #install(CODE "string(REPLACE \";\" \"\\n\" MY_CMAKE_INSTALL_MANIFEST_CONTENT \"\$\{CMAKE_INSTALL_MANIFEST_FILES\}\")\n\ # file(WRITE my_install_manifest.txt \"\$\{MY_CMAKE_INSTALL_MANIFEST_CONTENT\}\")") From cd0338ddc03862beb27db476629c7c5e7d029c1f Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 24 May 2023 16:38:02 +0200 Subject: [PATCH 061/182] added the reusable workflows --- .github/workflows/ci.yml | 315 ++---------------------------- .github/workflows/codecheckWF.yml | 41 ++++ .github/workflows/condaWF.yml | 47 +++++ .github/workflows/dockerWF.yml | 33 ++++ .github/workflows/linuxWF.yml | 183 +++++++++++++++++ .github/workflows/macWF.yml | 81 ++++++++ 6 files changed, 398 insertions(+), 302 deletions(-) create mode 100644 .github/workflows/codecheckWF.yml create mode 100644 .github/workflows/condaWF.yml create mode 100644 .github/workflows/dockerWF.yml create mode 100644 .github/workflows/linuxWF.yml create mode 100644 .github/workflows/macWF.yml diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 0dbbc43a2e..b69476668f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,312 +14,23 @@ env: CXX: g++ jobs: + linux: - runs-on: ubuntu-22.04 - strategy: - fail-fast: false - matrix: - variant: - - -doc-mpi- - - -mpi- - - -coverage-mpi- - - -debug- - - -debug-mpi- - - -intel- - steps: - - uses: actions/checkout@v3 - - uses: actions/cache@v3 - with: - path: ~/.ccache - key: ccache-reset1-linux${{ matrix.variant }}hash-${{ github.sha }} - restore-keys: ccache-reset1-linux${{ matrix.variant }}hash- - - name: Set up Python - uses: actions/setup-python@v4 - with: - python-version: 3.7 - - name: Set paths - run: | - echo "$HOME/opt/bin" >> $GITHUB_PATH - # path required for pytest: - echo "$HOME/.local/bin" >> $GITHUB_PATH - echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV - echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV - echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV - echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV - echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV - # this is to avoid errors on ubuntu 22. this is overridden in intel build - echo "FC=gfortran -fallow-argument-mismatch" >> $GITHUB_ENV - - name: Install generic packages - run: | - sudo apt-get update -qq - sudo apt-get install -y libatlas-base-dev - sudo apt-get install -y libfftw3-dev - sudo apt-get install -y gsl-bin - sudo apt-get install -y libgsl0-dev - sudo apt-get install -y ccache - - name: Install system boost - if: ${{ ! contains( matrix.variant, '-debug-' ) }} - run: | - sudo apt-get install -y libboost-serialization-dev - - name: Install boost with debug flags - if: contains( matrix.variant, '-debug-' ) - run: | - .ci/install.boost - - name: Install python packages needed for tests - run: | - python -m pip install --upgrade pip - pip install --user Cython - pip install --user numpy - pip install --user pytest - pip install --user six ; - pip install --user pandas ; - pip install --user mdtraj ; - pip install --user MDAnalysis ; - python -c "import MDAnalysis" ; - python -c "import mdtraj" ; - - name: Install Libtorch - if: ${{ ! contains( matrix.variant, '-debug-' ) }} # libtorch is not compiled with GLIBCXX_DEBUG - run: | - # added by luigibonati - mkdir -p $HOME/opt/ - cd $HOME/opt/ # GB: install in $HOME/opt/libtorch - wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip ; - unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ; - echo "LIBRARY_PATH=$PWD/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV - echo "LD_LIBRARY_PATH=$PWD/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV - echo "CPATH=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$CPATH" >> $GITHUB_ENV - echo "INCLUDE=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$INCLUDE" >> $GITHUB_ENV - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libtorch" >> $GITHUB_ENV - - name: Install Doxygen - if: contains( matrix.variant, '-doc-' ) - run: | - sudo apt-get install -y graphviz - sudo apt-get install -y doxygen-latex - .ci/install.doxygen Release_1_8_17 - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-pdfdoc" >> $GITHUB_ENV - # make sure all tests are run - echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV - - name: Install lcov - if: contains( matrix.variant, '-coverage-' ) - run: | - .ci/install.lcov v1.16 - echo "PLUMED_CONFIG=$PLUMED_CONFIG --disable-external-lapack --disable-external-blas --enable-gcov CXXFLAGS=-O" >> $GITHUB_ENV - # make sure all tests are run - echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV - - name: Setup debug flags - if: contains( matrix.variant, '-debug-' ) - run: | - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-debug --enable-debug-glibcxx" >> $GITHUB_ENV - - name: Install INTEL compiler - # install INTEL at last since it modifies CC and CXX - if: contains( matrix.variant, '-intel-' ) - run: | - wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list - sudo apt-get update - sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran - source /opt/intel/oneapi/setvars.sh - printenv >> $GITHUB_ENV - echo "CXX=icpc" >> $GITHUB_ENV - echo "CC=icc" >> $GITHUB_ENV - echo "FC=ifort" >> $GITHUB_ENV - - name: Install MPI - # install MPI at last since it modifies CC and CXX - if: contains( matrix.variant, '-mpi-' ) - run: | - sudo apt-get install -y libopenmpi-dev openmpi-bin - echo "CC=mpicc" >> $GITHUB_ENV - echo "CXX=mpic++" >> $GITHUB_ENV - echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV - echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV - echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV - echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV - echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV - pip install --user mpi4py - python -c "import mpi4py" - - name: Build PLUMED - run: | - ccache -s -M 100M - ./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH $PLUMED_CONFIG --prefix="$HOME/opt" - make -j 4 - make install - # check for global symbols, see https://github.com/plumed/plumed2/issues/549 - make nmcheck - ccache -s -M 100M - - name: Run tests - if: ${{ ! contains( matrix.variant, '-doc-mpi-' ) }} - run: | - (while true; do # see https://github.com/actions/virtual-environments/issues/1860 - df -h - sleep 15 - done) & - make --no-print-directory -C regtest testclean - # these can fail for numerical reasons - make -C regtest checkfail - - name: Run python tests - run: | - cd python - pytest -v - - name: Build doc - env: - GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} - if: contains( matrix.variant, '-doc-' ) - run: | - make doc >/dev/null - - name: Coverage - env: - GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} - if: contains( matrix.variant, '-coverage-' ) - run: | - make -C developer-doc coverage - .ci/push coverage - bash <(curl -s https://codecov.io/bash) > /dev/null - - name: Push doc - if: contains( matrix.variant, '-doc-' ) - env: - GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} - run: | - .ci/push doc + uses: ./.github/workflows/linuxWF.yml + secrets: inherit codecheck: - runs-on: ubuntu-20.04 - steps: - - uses: actions/checkout@v3 - - name: Set path - run: | - echo "$HOME/opt/bin" >> $GITHUB_PATH - - name: Install requirements - run: | - .ci/install.cppcheck 2.10.3 - # it is important that this is the same version used to generate the actual ./configure - .ci/install.autoconf 2.69 - - name: Build astyle - run: | - make -j 4 -C astyle - - name: Checking code - run: | - # this is required so as to have all the include files in place - # notice that this is done automatically in build - # first make sure that dirslinks are generated for all modules - ./configure --enable-modules=all - # then generate the links - make -C src/lib/ dirslinks - make codecheck + uses: ./.github/workflows/codecheckWF.yml + secrets: inherit + mac: + uses: ./.github/workflows/macWF.yml + secrets: inherit + docker: - runs-on: ubuntu-22.04 - strategy: - fail-fast: false - matrix: - # centos7 (gcc 4.8) - # fedora38 (gcc 13) - # rockylinux8 - variant: - - centos7 - - fedora38 - - rocky8 - steps: - - uses: actions/checkout@v3 - - name: Build and run tests - run: | - make -C docker ${{ matrix.variant }} - - macports: - runs-on: macos-11 - strategy: - fail-fast: false - matrix: - variant: [ "" , "+allmodules" ] - # see https://github.community/t/how-to-conditionally-include-exclude-items-in-matrix-eg-based-on-branch/16853/6 for possible exclusions - env: - PYVERS: "py37 py38 py39 py310" - steps: - - uses: actions/checkout@v3 - - uses: actions/cache@v3 - with: - path: ~/.macports-ci-ccache - key: ccache-macports-${{ matrix.variant }}-${{ github.sha }} - restore-keys: ccache-macports-${{ matrix.variant }}- - - name: Install MacPorts - run: | - wget https://raw.githubusercontent.com/GiovanniBussi/macports-ci/master/macports-ci - source ./macports-ci install - source ./macports-ci ccache - - name: Build local Portfile - run: | - make macports - source ./macports-ci localports macports - - name: Build PLUMED - run: | - sudo port -N -k install plumed ${{ matrix.variant }} - plumed config show - for p in $PYVERS ; do - sudo port -N install $p-plumed - done - source ./macports-ci ccache --save - - name: Run tests - run: | - sudo port -N -d test plumed ${{ matrix.variant }} - - name: Run python tests - run: | - for p in $PYVERS ; do - sudo port test $p-plumed - done - - macsimple: - runs-on: macos-11 - steps: - - uses: actions/checkout@v3 - - name: Set paths - run: | - echo "$HOME/opt/bin" >> $GITHUB_PATH - echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV - echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV - echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV - echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV - - name: Build PLUMED - run: | - brew update > /dev/null - brew install gawk - ./configure --disable-dependency-tracking --prefix="$HOME/opt" - make -j 4 - make install - - name: Run tests - run: | - make --no-print-directory -C regtest - # these can fail for numerical reasons - make -C regtest checkfail + uses: ./.github/workflows/dockerWF.yml + secrets: inherit conda: - strategy: - fail-fast: false - matrix: - os: [ubuntu-20.04 , macos-11] - runs-on: ${{ matrix.os }} - steps: - - uses: actions/checkout@v3 - - name: Install conda - run: | - curl -LO https://raw.githubusercontent.com/GiovanniBussi/conda-ci/master/conda-ci - source ./conda-ci install - source ./conda-ci install-conda-build - - name: Build PLUMED - run: | - source activate base - export VERSION=none - if [[ $GITHUB_REF == "refs/tags/"* ]]; then - VERSION=${GITHUB_REF#refs/tags/} - VERSION=${VERSION//-/_} - VERSION=${VERSION#v} - fi - make -C conda - - name: Deploy - env: - CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }} - if: ${{ startsWith( github.ref , 'refs/tags/' ) }} - run: | - source activate base - export CONDA_LABEL=tag - make -C conda upload + uses: ./.github/workflows/condaWF.yml + secrets: inherit \ No newline at end of file diff --git a/.github/workflows/codecheckWF.yml b/.github/workflows/codecheckWF.yml new file mode 100644 index 0000000000..6c7ae076c0 --- /dev/null +++ b/.github/workflows/codecheckWF.yml @@ -0,0 +1,41 @@ +name: codecheckCI + +on: + workflow_call: + +env: +# on CI, better dump stack trace in case there is an error + PLUMED_STACK_TRACE: yes +# use two threads for openMP tests + PLUMED_NUM_THREADS: 2 +# these are used to build required packages + CC: gcc + CXX: g++ + + +jobs: + + codecheck: + runs-on: ubuntu-20.04 + steps: + - uses: actions/checkout@v3 + - name: Set path + run: | + echo "$HOME/opt/bin" >> $GITHUB_PATH + - name: Install requirements + run: | + .ci/install.cppcheck 2.10.3 + # it is important that this is the same version used to generate the actual ./configure + .ci/install.autoconf 2.69 + - name: Build astyle + run: | + make -j 4 -C astyle + - name: Checking code + run: | + # this is required so as to have all the include files in place + # notice that this is done automatically in build + # first make sure that dirslinks are generated for all modules + ./configure --enable-modules=all + # then generate the links + make -C src/lib/ dirslinks + make codecheck diff --git a/.github/workflows/condaWF.yml b/.github/workflows/condaWF.yml new file mode 100644 index 0000000000..8e47afabd9 --- /dev/null +++ b/.github/workflows/condaWF.yml @@ -0,0 +1,47 @@ +name: CI + +on: + workflow_call: + +env: +# on CI, better dump stack trace in case there is an error + PLUMED_STACK_TRACE: yes +# use two threads for openMP tests + PLUMED_NUM_THREADS: 2 +# these are used to build required packages + CC: gcc + CXX: g++ + +jobs: + + conda: + strategy: + fail-fast: false + matrix: + os: [ubuntu-20.04 , macos-11] + runs-on: ${{ matrix.os }} + steps: + - uses: actions/checkout@v3 + - name: Install conda + run: | + curl -LO https://raw.githubusercontent.com/GiovanniBussi/conda-ci/master/conda-ci + source ./conda-ci install + source ./conda-ci install-conda-build + - name: Build PLUMED + run: | + source activate base + export VERSION=none + if [[ $GITHUB_REF == "refs/tags/"* ]]; then + VERSION=${GITHUB_REF#refs/tags/} + VERSION=${VERSION//-/_} + VERSION=${VERSION#v} + fi + make -C conda + - name: Deploy + env: + CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }} + if: ${{ startsWith( github.ref , 'refs/tags/' ) }} + run: | + source activate base + export CONDA_LABEL=tag + make -C conda upload diff --git a/.github/workflows/dockerWF.yml b/.github/workflows/dockerWF.yml new file mode 100644 index 0000000000..ff535fa80d --- /dev/null +++ b/.github/workflows/dockerWF.yml @@ -0,0 +1,33 @@ +name: dockerCI + +on: + workflow_call: + +env: +# on CI, better dump stack trace in case there is an error + PLUMED_STACK_TRACE: yes +# use two threads for openMP tests + PLUMED_NUM_THREADS: 2 +# these are used to build required packages + CC: gcc + CXX: g++ + +jobs: + + docker: + runs-on: ubuntu-22.04 + strategy: + fail-fast: false + matrix: + # centos7 (gcc 4.8) + # fedora38 (gcc 13) + # rockylinux8 + variant: + - centos7 + - fedora38 + - rocky8 + steps: + - uses: actions/checkout@v3 + - name: Build and run tests + run: | + make -C docker ${{ matrix.variant }} diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml new file mode 100644 index 0000000000..56917c64a4 --- /dev/null +++ b/.github/workflows/linuxWF.yml @@ -0,0 +1,183 @@ +name: linuxCI + +on: + workflow_call: + +env: +# on CI, better dump stack trace in case there is an error + PLUMED_STACK_TRACE: yes +# use two threads for openMP tests + PLUMED_NUM_THREADS: 2 +# these are used to build required packages + CC: gcc + CXX: g++ + +jobs: + linux: + runs-on: ubuntu-22.04 + strategy: + fail-fast: false + matrix: + variant: + - -doc-mpi- + - -mpi- + - -coverage-mpi- + - -debug- + - -debug-mpi- + - -intel- + steps: + - uses: actions/checkout@v3 + - uses: actions/cache@v3 + with: + path: ~/.ccache + key: ccache-reset1-linux${{ matrix.variant }}hash-${{ github.sha }} + restore-keys: ccache-reset1-linux${{ matrix.variant }}hash- + - name: Set up Python + uses: actions/setup-python@v4 + with: + python-version: 3.7 + - name: Set paths + run: | + echo "$HOME/opt/bin" >> $GITHUB_PATH + # path required for pytest: + echo "$HOME/.local/bin" >> $GITHUB_PATH + echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV + echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV + echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV + echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV + echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV + # this is to avoid errors on ubuntu 22. this is overridden in intel build + echo "FC=gfortran -fallow-argument-mismatch" >> $GITHUB_ENV + - name: Install generic packages + run: | + sudo apt-get update -qq + sudo apt-get install -y libatlas-base-dev + sudo apt-get install -y libfftw3-dev + sudo apt-get install -y gsl-bin + sudo apt-get install -y libgsl0-dev + sudo apt-get install -y ccache + - name: Install system boost + if: ${{ ! contains( matrix.variant, '-debug-' ) }} + run: | + sudo apt-get install -y libboost-serialization-dev + - name: Install boost with debug flags + if: contains( matrix.variant, '-debug-' ) + run: | + .ci/install.boost + - name: Install python packages needed for tests + run: | + python -m pip install --upgrade pip + pip install --user Cython + pip install --user numpy + pip install --user pytest + pip install --user six ; + pip install --user pandas ; + pip install --user mdtraj ; + pip install --user MDAnalysis ; + python -c "import MDAnalysis" ; + python -c "import mdtraj" ; + - name: Install Libtorch + if: ${{ ! contains( matrix.variant, '-debug-' ) }} # libtorch is not compiled with GLIBCXX_DEBUG + run: | + # added by luigibonati + mkdir -p $HOME/opt/ + cd $HOME/opt/ # GB: install in $HOME/opt/libtorch + wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip ; + unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ; + echo "LIBRARY_PATH=$PWD/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV + echo "LD_LIBRARY_PATH=$PWD/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV + echo "CPATH=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$CPATH" >> $GITHUB_ENV + echo "INCLUDE=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$INCLUDE" >> $GITHUB_ENV + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libtorch" >> $GITHUB_ENV + - name: Install Doxygen + if: contains( matrix.variant, '-doc-' ) + run: | + sudo apt-get install -y graphviz + sudo apt-get install -y doxygen-latex + .ci/install.doxygen Release_1_8_17 + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-pdfdoc" >> $GITHUB_ENV + # make sure all tests are run + echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV + - name: Install lcov + if: contains( matrix.variant, '-coverage-' ) + run: | + .ci/install.lcov v1.16 + echo "PLUMED_CONFIG=$PLUMED_CONFIG --disable-external-lapack --disable-external-blas --enable-gcov CXXFLAGS=-O" >> $GITHUB_ENV + # make sure all tests are run + echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV + - name: Setup debug flags + if: contains( matrix.variant, '-debug-' ) + run: | + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-debug --enable-debug-glibcxx" >> $GITHUB_ENV + - name: Install INTEL compiler + # install INTEL at last since it modifies CC and CXX + if: contains( matrix.variant, '-intel-' ) + run: | + wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list + sudo apt-get update + sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran + source /opt/intel/oneapi/setvars.sh + printenv >> $GITHUB_ENV + echo "CXX=icpc" >> $GITHUB_ENV + echo "CC=icc" >> $GITHUB_ENV + echo "FC=ifort" >> $GITHUB_ENV + - name: Install MPI + # install MPI at last since it modifies CC and CXX + if: contains( matrix.variant, '-mpi-' ) + run: | + sudo apt-get install -y libopenmpi-dev openmpi-bin + echo "CC=mpicc" >> $GITHUB_ENV + echo "CXX=mpic++" >> $GITHUB_ENV + echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV + echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV + echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV + echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV + echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV + pip install --user mpi4py + python -c "import mpi4py" + - name: Build PLUMED + run: | + ccache -s -M 100M + ./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH $PLUMED_CONFIG --prefix="$HOME/opt" + make -j 4 + make install + # check for global symbols, see https://github.com/plumed/plumed2/issues/549 + make nmcheck + ccache -s -M 100M + - name: Run tests + if: ${{ ! contains( matrix.variant, '-doc-mpi-' ) }} + run: | + (while true; do # see https://github.com/actions/virtual-environments/issues/1860 + df -h + sleep 15 + done) & + make --no-print-directory -C regtest testclean + # these can fail for numerical reasons + make -C regtest checkfail + - name: Run python tests + run: | + cd python + pytest -v + - name: Build doc + env: + GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} + if: contains( matrix.variant, '-doc-' ) + run: | + make doc >/dev/null + - name: Coverage + env: + GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} + if: contains( matrix.variant, '-coverage-' ) + run: | + make -C developer-doc coverage + .ci/push coverage + bash <(curl -s https://codecov.io/bash) > /dev/null + - name: Push doc + if: contains( matrix.variant, '-doc-' ) + env: + GIT_TOKEN: ${{ secrets.GIT_TOKEN_PLUMEDBOT }} + run: | + .ci/push doc diff --git a/.github/workflows/macWF.yml b/.github/workflows/macWF.yml new file mode 100644 index 0000000000..3ba17ad760 --- /dev/null +++ b/.github/workflows/macWF.yml @@ -0,0 +1,81 @@ +name: macCI + +on: + workflow_call: + +env: +# on CI, better dump stack trace in case there is an error + PLUMED_STACK_TRACE: yes +# use two threads for openMP tests + PLUMED_NUM_THREADS: 2 +# these are used to build required packages + CC: gcc + CXX: g++ + +jobs: + + macports: + runs-on: macos-11 + strategy: + fail-fast: false + matrix: + variant: [ "" , "+allmodules" ] + # see https://github.community/t/how-to-conditionally-include-exclude-items-in-matrix-eg-based-on-branch/16853/6 for possible exclusions + env: + PYVERS: "py37 py38 py39 py310" + steps: + - uses: actions/checkout@v3 + - uses: actions/cache@v3 + with: + path: ~/.macports-ci-ccache + key: ccache-macports-${{ matrix.variant }}-${{ github.sha }} + restore-keys: ccache-macports-${{ matrix.variant }}- + - name: Install MacPorts + run: | + wget https://raw.githubusercontent.com/GiovanniBussi/macports-ci/master/macports-ci + source ./macports-ci install + source ./macports-ci ccache + - name: Build local Portfile + run: | + make macports + source ./macports-ci localports macports + - name: Build PLUMED + run: | + sudo port -N -k install plumed ${{ matrix.variant }} + plumed config show + for p in $PYVERS ; do + sudo port -N install $p-plumed + done + source ./macports-ci ccache --save + - name: Run tests + run: | + sudo port -N -d test plumed ${{ matrix.variant }} + - name: Run python tests + run: | + for p in $PYVERS ; do + sudo port test $p-plumed + done + + macsimple: + runs-on: macos-11 + steps: + - uses: actions/checkout@v3 + - name: Set paths + run: | + echo "$HOME/opt/bin" >> $GITHUB_PATH + echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV + echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV + echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV + echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV + - name: Build PLUMED + run: | + brew update > /dev/null + brew install gawk + ./configure --disable-dependency-tracking --prefix="$HOME/opt" + make -j 4 + make install + - name: Run tests + run: | + make --no-print-directory -C regtest + # these can fail for numerical reasons + make -C regtest checkfail From 51fcc51b2c93a53e2fb7c74671ea389845ca7b29 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 25 May 2023 10:24:50 +0200 Subject: [PATCH 062/182] adding some more options to config --- src/config/CMakeLists.txt | 31 ++++++++++++++++++++++++++++++- 1 file changed, 30 insertions(+), 1 deletion(-) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 332406a42d..6d3a29e9df 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -32,8 +32,9 @@ configure_file(version.h.in version.h) ################################################################################ add_library(config INTERFACE) ################################################################################ -# options # +# options and external libraries # ################################################################################ +find_package(PkgConfig REQUIRED) option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) if(CMAKE_DL_LIBS) @@ -59,6 +60,26 @@ if(enable_zlib) endif(ZLIB_FOUND) endif(enable_zlib) +option(enable_gsl "enable search for gsl" ON) +if(enable_gsl) + find_package(GSL) + if(GSL_FOUND) + target_link_libraries(config INTERFACE GSL::gsl GSL::gslcblas) + target_compile_definitions(config INTERFACE __PLUMED_HAS_GSL=1) + endif(GSL_FOUND) +endif(enable_gsl) + +option(enable_fftw "enable search for fftw3" ON) +if(enable_fftw) + pkg_search_module(FFTW REQUIRED fftw3 IMPORTED_TARGET) + message("fftw ${FFTW_FOUND}") + if(FFTW_FOUND) + #target_include_directories(config INTERFACE PkgConfig::FFTW) + target_link_libraries (config INTERFACE PkgConfig::FFTW) + target_compile_definitions(config INTERFACE __PLUMED_HAS_FFTW=1) + endif(FFTW_FOUND) +endif(enable_fftw) + target_link_libraries(Config PUBLIC config) target_include_directories(Config PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) @@ -73,6 +94,14 @@ option(enable_absolute_soname "enable store absolute soname (Linux only - this is the default behavior on OSX). Only enable for testing!, default: no" OFF) ############################################################################## + +################################################################################ +# compilers # +################################################################################ +if (CMAKE_CXX_STANDARD EQUAL 11) + target_compile_definitions(config INTERFACE __PLUMED_LIBCXX11=1) +endif() + configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in Makefile.cmakeMocked.conf @ONLY) add_custom_command(OUTPUT Makefile.conf.xxd From c6839542eb0d4756f2dbec8946cfb3184c349c10 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Thu, 25 May 2023 10:06:42 +0100 Subject: [PATCH 063/182] Removed latex from keyword explanation as the latex breaks the json file --- src/opes/OPESmetad.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/opes/OPESmetad.cpp b/src/opes/OPESmetad.cpp index d74db94dcf..8fe19a81d5 100644 --- a/src/opes/OPESmetad.cpp +++ b/src/opes/OPESmetad.cpp @@ -308,7 +308,7 @@ void OPESmetad::registerKeywords(Keywords& keys) keys.add("compulsory","PACE","the frequency for kernel deposition"); std::string info_sigma("the initial widths of the kernels"); if(mode::explore) - info_sigma+=", divided by \\f$\\sqrt{\\gamma}\\f$"; + info_sigma+=", divided by the square root of gamma"; info_sigma+=". If not set, an adaptive sigma will be used with the given ADAPTIVE_SIGMA_STRIDE"; keys.add("compulsory","SIGMA","ADAPTIVE",info_sigma); keys.add("compulsory","BARRIER","the free energy barrier to be overcome. It is used to set BIASFACTOR, EPSILON, and KERNEL_CUTOFF to reasonable values"); From 005a383a299c1e4df6b7c03486971dc625900f5d Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Thu, 25 May 2023 11:11:58 +0200 Subject: [PATCH 064/182] Release v2.8.3 --- CHANGES/v2.8.md | 2 +- VERSION.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGES/v2.8.md b/CHANGES/v2.8.md index e128c6fce2..e42c77c034 100644 --- a/CHANGES/v2.8.md +++ b/CHANGES/v2.8.md @@ -96,7 +96,7 @@ Changes from version 2.7 which are relevant for users: - Fixed a few cases where plumed was aborting rather than throwing an exception - Fixed `wrapper/Plumed.h` so that more compilers are covered (see \issue{897}). -## Version 2.8.3 +## Version 2.8.3 (May 25, 2023) - Fixed a numerical instability in \ref OPES_EXPANDED that could cause `-inf` to appear in the DELTAFS file when biasing large systems - Small fixes in the test suite to make sure `plumed` is always invoked with `--no-mpi` when testing for features. This avoids diff --git a/VERSION.txt b/VERSION.txt index 8b618d4815..b2f5bfebf5 100644 --- a/VERSION.txt +++ b/VERSION.txt @@ -5,4 +5,4 @@ # (this is same as gromacs) # Notice that "plumed info --version" will return only 2.X # and "plumed info --long-version" will return the full string -2.8.2 +2.8.3 From 022bce16cd9752d076e965673a176f8fade02f69 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Thu, 25 May 2023 11:23:50 +0200 Subject: [PATCH 065/182] adjusted changelog for 2.9 --- CHANGES/v2.9.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md index 50745f8146..3375e9c09f 100644 --- a/CHANGES/v2.9.md +++ b/CHANGES/v2.9.md @@ -1,8 +1,8 @@ @page CHANGES-2-9 Version 2.9 -## Version 2.9 beta (Mar 13, 2023) +## Version 2.9 (May 25, 2023) -This page contains changes that will end up in 2.9 +Changes from version 2.8 which are relevant for users: - Changes leading to differences with previous versions: - Number of bins in \ref METAD, \ref PBMETAD and \ref sum_hills is now computed correctly @@ -37,7 +37,9 @@ This page contains changes that will end up in 2.9 - The module now writes the .zgrad file for inspecting and debugging the $\boldsymbol{\xi}$-averaged spring forces. - New Patches: - - Patch for gromacs 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). + - Patch for GROMACS 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). + - Patch for QEspresso 7.0 has been added. + - Patch for GROMACS 2019 has been removed. - Changes relevant for developers: - Nested exception can be passed to calling codes using C/C++/Fortran/Python interfaces \issue{879}. From 8e4baead8ce0af86aa8eb636fb55a8fc83c6cde2 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Thu, 25 May 2023 11:26:12 +0200 Subject: [PATCH 066/182] Release v2.9.0 --- VERSION.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION.txt b/VERSION.txt index 2d59abc3cb..910301ee36 100644 --- a/VERSION.txt +++ b/VERSION.txt @@ -5,4 +5,4 @@ # (this is same as gromacs) # Notice that "plumed info --version" will return only 2.X # and "plumed info --long-version" will return the full string -2.9b +2.9.0 From 387d3764617a06c1baec61cbf0f1e5049154ef1d Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 25 May 2023 14:09:18 +0200 Subject: [PATCH 067/182] added mpi --- src/config/CMakeLists.txt | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 6d3a29e9df..b8a978553d 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -35,6 +35,16 @@ add_library(config INTERFACE) # options and external libraries # ################################################################################ find_package(PkgConfig REQUIRED) +# --enable-mpi enable search for mpi, default: yes +option(enable_mpi "enable search for mpi" ON) +if(enable_mpi) + find_package(MPI) + if(MPI_CXX_FOUND) + target_link_libraries(config INTERFACE MPI::MPI_CXX) + target_compile_definitions(config INTERFACE __PLUMED_HAS_MPI=1) + endif(MPI_CXX_FOUND) +endif(enable_mpi) + option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) if(CMAKE_DL_LIBS) @@ -71,8 +81,7 @@ endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) if(enable_fftw) - pkg_search_module(FFTW REQUIRED fftw3 IMPORTED_TARGET) - message("fftw ${FFTW_FOUND}") + pkg_search_module(FFTW fftw3 IMPORTED_TARGET) if(FFTW_FOUND) #target_include_directories(config INTERFACE PkgConfig::FFTW) target_link_libraries (config INTERFACE PkgConfig::FFTW) @@ -102,6 +111,17 @@ if (CMAKE_CXX_STANDARD EQUAL 11) target_compile_definitions(config INTERFACE __PLUMED_LIBCXX11=1) endif() +#some alwais on definitions +target_compile_definitions(config + INTERFACE + $<$:NDEBUG> + $<$:NDEBUG> + # from the original config: + # this is necessary in many MPI implementations + # I leave it by default, since it seems harmless + _REENTRANT=1 +) + configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in Makefile.cmakeMocked.conf @ONLY) add_custom_command(OUTPUT Makefile.conf.xxd From edd455726ba40c9687428469859df93eaba53fb9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 26 May 2023 11:47:45 +0200 Subject: [PATCH 068/182] add a way to search for external Molfile plugins --- src/cmake/FindMolfilePlugins.cmake | 111 +++++++++++++++++++++++++++++ src/molfile/CMakeLists.txt | 10 ++- 2 files changed, 119 insertions(+), 2 deletions(-) create mode 100644 src/cmake/FindMolfilePlugins.cmake diff --git a/src/cmake/FindMolfilePlugins.cmake b/src/cmake/FindMolfilePlugins.cmake new file mode 100644 index 0000000000..852d69f67b --- /dev/null +++ b/src/cmake/FindMolfilePlugins.cmake @@ -0,0 +1,111 @@ +#[=======================================================================[.rst: +FindMolfilePlugins +------- + +Finds the MolfilePlugins library. +Tries to use pkgconfig or search in the vmd installation folder (defined by the variable USR_VMD_DIR) +in the subdirectories lib/plugins/include for molfile_plugin.h and lib/plugins/LINUXAMD64/molfile for the +shared obects like pdbplugin.so, as now search only for linux ".so" + +Imported Targets +^^^^^^^^^^^^^^^^ + +This module provides the following imported targets, if found: + +``MolfilePlugins::MolfilePlugins`` + The MolfilePlugins library +``MolfilePlugins::nameplugin`` + The various plugins + + +Result Variables +^^^^^^^^^^^^^^^^ + +This will define the following variables: + +``MolfilePlugins_FOUND`` + True if the system has the MolfilePlugins library. +``MolfilePlugins_VERSION`` + The version of the MolfilePlugins library which was found. +``MolfilePlugins_INCLUDE_DIRS`` + Include directories needed to use MolfilePlugins. +``MolfilePlugins_LIBRARIES`` + Libraries needed to link to MolfilePlugins. + +Cache Variables +^^^^^^^^^^^^^^^ + +The following cache variables may also be set: + +``MolfilePlugins_INCLUDE_DIR`` + The directory containing ``molfile_plugin.h``. +``MolfilePlugins_nameplugin_LIBRARY`` + The path to the the various plugins found in the plugin directory library. + +#]=======================================================================] + +find_package(PkgConfig) +pkg_check_modules(PC_Molfile QUIET MolfilePlugins) +#-D MOLFILE_INCLUDE_DIR=path + +find_path(MolfilePlugins_INCLUDE_DIR + NAMES molfile_plugin.h + PATHS ${PC_MolfilePlugins_INCLUDE_DIRS} ${USR_MOLFILE_INCLUDE_DIR} ${USR_VMD_DIR} + PATH_SUFFIXES + include #for USR_MOLFILE_INCLUDE_DIR + lib/plugins/include #for vmd path +) + +#pdb is the most probable plugin to exist, this is needed to get the others +find_library(MolfilePlugins_pdbplugin_LIBRARY + NAMES pdbplugin.so + PATHS ${PC_MolfilePlugins_LIBRARY_DIRS} ${USR_VMD_DIR} + PATH_SUFFIXES + lib/plugins/LINUXAMD64/molfile #for vmd path +) + +get_filename_component(MolfilePlugins_LIBRARY_PATH ${MolfilePlugins_pdbplugin_LIBRARY} DIRECTORY CACHE) +file(GLOB MolfilePlugins_PLUGIN_OBJECTS ${MolfilePlugins_LIBRARY_PATH}/*plugin.so) +foreach(singlePlugin ${MolfilePlugins_PLUGIN_OBJECTS}) + get_filename_component(pluginName ${singlePlugin} NAME_WE) + find_library(MolfilePlugins_${pluginName}_LIBRARY + NAMES ${pluginName}.so + PATHS ${MolfilePlugins_LIBRARY_PATH} + ) +endforeach(singlePlugin ${MolfilePlugins_PLUGIN_OBJECTS}) + +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args(MolfilePlugins + FOUND_VAR MolfilePlugins_FOUND + REQUIRED_VARS + MolfilePlugins_pdbplugin_LIBRARY + MolfilePlugins_INCLUDE_DIR + VERSION_VAR MolfilePlugins_VERSION +) + +if(MolfilePlugins_FOUND AND NOT TARGET MolfilePlugins::MolfilePlugins) + add_library(MolfilePlugins::MolfilePlugins INTERFACE IMPORTED) + set_target_properties(MolfilePlugins::MolfilePlugins PROPERTIES + INTERFACE_COMPILE_OPTIONS "${PC_MolfilePlugins_CFLAGS_OTHER}" + INTERFACE_INCLUDE_DIRECTORIES "${MolfilePlugins_INCLUDE_DIR}" + ) + foreach(singlePlugin ${MolfilePlugins_PLUGIN_OBJECTS}) + get_filename_component(pluginName ${singlePlugin} NAME_WE) + add_library(MolfilePlugins::${pluginName} UNKNOWN IMPORTED) + set_target_properties(MolfilePlugins::${pluginName} PROPERTIES + IMPORTED_LOCATION "${MolfilePlugins_${pluginName}_LIBRARY}" + INTERFACE_INCLUDE_DIRECTORIES "${MolfilePlugins_INCLUDE_DIR}" + ) + target_link_libraries(MolfilePlugins::MolfilePlugins INTERFACE MolfilePlugins::${pluginName}) + find_library(MolfilePlugins_${pluginName}_LIBRARY + NAMES ${pluginName}.so + PATHS ${MolfilePlugins_LIBRARY_PATH} + ) + mark_as_advanced(MolfilePlugins_${pluginName}_LIBRARY) + endforeach(singlePlugin ${MolfilePlugins_PLUGIN_OBJECTS}) +endif() + +mark_as_advanced( + MolfilePlugins_INCLUDE_DIR + MolfilePlugins_LIBRARY +) \ No newline at end of file diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index 0166f02f6c..7faa4879aa 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -26,7 +26,13 @@ list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") #ADDMODULENEEDS(${module_name} # #) - +if (useExternal_${module_name}) + find_package(MolfilePlugins) + if(MolfilePlugins_FOUND) + target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS=1) + target_link_libraries(${module_name} PUBLIC MolfilePlugins:MolfilePlugins) + endif() +endif (useExternal_${module_name}) #The following lines should mimic the following line #CPPFLAGS+=-DSTATIC_PLUGIN -DVMDPLUGIN=molfile_$(patsubst %.o,%,$@) target_compile_definitions(${module_name} PRIVATE STATIC_PLUGIN) @@ -39,4 +45,4 @@ foreach(sourcefile ${MY_PROJECT_SOURCES}) endforeach(sourcefile in ${MY_PROJECT_SOURCES}) #this should propagate the compile definition to the main -target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_MOLFILE_PLUGINS) \ No newline at end of file +target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_MOLFILE_PLUGINS=1) \ No newline at end of file From 0d3409e0378eef9da722d8aa43b09993992461b5 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 26 May 2023 11:57:30 +0200 Subject: [PATCH 069/182] small tweaks in c++11 settings --- src/CMakeLists.txt | 33 ++++++++++++++++----------------- src/config/CMakeLists.txt | 3 ++- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 606fb36a71..a95114ee06 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,8 +1,11 @@ cmake_minimum_required(VERSION 3.20.2) project(Plumed2 LANGUAGES C CXX) + +set (CMAKE_CXX_STANDARD 11) + include(GNUInstallDirs) -set(CMAKE_BUILD_TYPE "Release" CACHE STRING "" FORCE) +set(CMAKE_BUILD_TYPE "Release" CACHE STRING "") set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) #some settingsvalues set(program_name "plumed" CACHE STRING "the name of the main executable") @@ -243,8 +246,6 @@ endif() # yes # --enable-static-archive enable try to build libplumed.a for static linking, # default: yes -# --enable-asmjit enable enable embedded asmjit, default: yes -# --enable-mpi enable search for mpi, default: yes # --enable-molfile-plugins # enable use molfile_plugins, default: yes # --enable-external-molfile-plugins @@ -260,11 +261,9 @@ endif() # --enable-getcwd enable search for getcwd function, default: yes # --enable-popen enable search for popen, default: yes # --enable-execinfo enable search for execinfo, default: yes -# --enable-gsl enable search for gsl, default: yes # --enable-boost_graph enable search for boost graph, default: no # --enable-boost_serialization # enable search for boost serialization, default: no -# --enable-fftw enable search for fftw, default: yes # --enable-python enable search for python, default: yes # --enable-af_ocl enable search for arrayfire_ocl, default: no # --enable-af_cuda enable search for arrayfire_cuda, default: no @@ -376,7 +375,6 @@ export PYTHONPATH="@CMAKE_SOURCE_DIR@/python:$PYTHONPATH" set (TODO [[ #TODO - -D__PLUMED_LIBCXX11=1 -DSTDC_HEADERS=1 -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 @@ -387,22 +385,23 @@ set (TODO [[ -DHAVE_INTTYPES_H=1 -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 --D__PLUMED_HAS_EXTERNAL_BLAS=1 --D__PLUMED_HAS_EXTERNAL_LAPACK=1 + -D__PLUMED_HAS_MOLFILE_PLUGINS=1 --D__PLUMED_HAS_MPI=1 --D__PLUMED_HAS_ASMJIT=1 + + -D__PLUMED_HAS_CREGEX=1 --D__PLUMED_HAS_DLOPEN=1 + -D__PLUMED_HAS_RTLD_DEFAULT=1 -D__PLUMED_HAS_CHDIR=1 -D__PLUMED_HAS_SUBPROCESS=1 -D__PLUMED_HAS_GETCWD=1 -D__PLUMED_HAS_POPEN=1 -D__PLUMED_HAS_EXECINFO=1 --D__PLUMED_HAS_ZLIB=1 --D__PLUMED_HAS_GSL=1 --D__PLUMED_HAS_FFTW=1 --DNDEBUG=1 --D_REENTRANT=1 -]] \ No newline at end of file + +]]) + + +print_target_property(config INTERFACE_COMPILE_DEFINITIONS) +print_target_property(config INTERFACE_LINK_LIBRARIES) +print_target_property(config INTERFACE_INCLUDE_DIRECTORIES) +print_target_property(config INTERFACE_COMPILE_OPTIONS) \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index b8a978553d..56495ed22a 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -81,6 +81,7 @@ endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) if(enable_fftw) + #consider to make this more elegant: see lammps or eigen or use https://github.com/egpbos/findFFTW pkg_search_module(FFTW fftw3 IMPORTED_TARGET) if(FFTW_FOUND) #target_include_directories(config INTERFACE PkgConfig::FFTW) @@ -107,7 +108,7 @@ option(enable_absolute_soname ################################################################################ # compilers # ################################################################################ -if (CMAKE_CXX_STANDARD EQUAL 11) +if (CMAKE_CXX_STANDARD GREATER_EQUAL 11) target_compile_definitions(config INTERFACE __PLUMED_LIBCXX11=1) endif() From 8195c7ee46e39bdd1078f557504a922679bb70d7 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 26 May 2023 14:14:05 +0200 Subject: [PATCH 070/182] added libmolfile_plugin.h to the search --- src/cmake/FindMolfilePlugins.cmake | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/src/cmake/FindMolfilePlugins.cmake b/src/cmake/FindMolfilePlugins.cmake index 852d69f67b..69694ee04f 100644 --- a/src/cmake/FindMolfilePlugins.cmake +++ b/src/cmake/FindMolfilePlugins.cmake @@ -56,6 +56,14 @@ find_path(MolfilePlugins_INCLUDE_DIR lib/plugins/include #for vmd path ) +find_path(LIBMolfilePlugins_INCLUDE_DIR + NAMES libmolfile_plugin.h + PATHS ${PC_MolfilePlugins_INCLUDE_DIRS} ${USR_MOLFILE_INCLUDE_DIR} ${USR_VMD_DIR} + PATH_SUFFIXES + include #for USR_MOLFILE_INCLUDE_DIR + lib/plugins/include #for vmd path +) + #pdb is the most probable plugin to exist, this is needed to get the others find_library(MolfilePlugins_pdbplugin_LIBRARY NAMES pdbplugin.so @@ -80,6 +88,7 @@ find_package_handle_standard_args(MolfilePlugins REQUIRED_VARS MolfilePlugins_pdbplugin_LIBRARY MolfilePlugins_INCLUDE_DIR + LIBMolfilePlugins_INCLUDE_DIR VERSION_VAR MolfilePlugins_VERSION ) @@ -87,7 +96,7 @@ if(MolfilePlugins_FOUND AND NOT TARGET MolfilePlugins::MolfilePlugins) add_library(MolfilePlugins::MolfilePlugins INTERFACE IMPORTED) set_target_properties(MolfilePlugins::MolfilePlugins PROPERTIES INTERFACE_COMPILE_OPTIONS "${PC_MolfilePlugins_CFLAGS_OTHER}" - INTERFACE_INCLUDE_DIRECTORIES "${MolfilePlugins_INCLUDE_DIR}" + INTERFACE_INCLUDE_DIRECTORIES "${MolfilePlugins_INCLUDE_DIR}" "${LIBMolfilePlugins_INCLUDE_DIR}" ) foreach(singlePlugin ${MolfilePlugins_PLUGIN_OBJECTS}) get_filename_component(pluginName ${singlePlugin} NAME_WE) From f7ce8a34f077cd5410c343a857a9375db2ffeefa Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 09:50:21 +0200 Subject: [PATCH 071/182] small tweaks --- src/config/CMakeLists.txt | 20 +++++--- src/createCMakeLists.sh | 96 +++++++++++++++++++-------------------- 2 files changed, 60 insertions(+), 56 deletions(-) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 56495ed22a..e7c53d54c0 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -1,6 +1,7 @@ set(module_name config) #this is not a module, this is set up to make easier the dependency interface -set(module_${module_name} ON CACHE INTERNAL "always active core module ${module_name}") +set(module_${module_name} ON CACHE INTERNAL + "always active core module ${module_name}") #set this before or maybe let only one config e set(plumed_install_flag ON) #SOEXT is set in ./src @@ -28,7 +29,7 @@ configure_file(version.h.in version.h) ################################################################################ #The config interface library holds a lot of options that must be inherited by # #everithing, more specialized options will be found in the respective modules # -# licke blas and lapack +# like blas and lapack ################################################################################ add_library(config INTERFACE) ################################################################################ @@ -81,7 +82,8 @@ endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) if(enable_fftw) - #consider to make this more elegant: see lammps or eigen or use https://github.com/egpbos/findFFTW + #consider to make this more elegant: see lammps or eigen or use + # https://github.com/egpbos/findFFTW pkg_search_module(FFTW fftw3 IMPORTED_TARGET) if(FFTW_FOUND) #target_include_directories(config INTERFACE PkgConfig::FFTW) @@ -101,7 +103,8 @@ target_include_directories(Config PRIVATE # the default behavior on OSX). Only enable for # testing!, default: no option(enable_absolute_soname - "enable store absolute soname (Linux only - this is the default behavior on OSX). Only enable for testing!, default: no" + "enable store absolute soname (Linux only - this is the default behavior + on OSX). Only enable for testing!, default: no" OFF) ############################################################################## @@ -123,8 +126,10 @@ target_compile_definitions(config _REENTRANT=1 ) -configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) -configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in Makefile.cmakeMocked.conf @ONLY) +configure_file(Makefile.conf.xxd.compiler.sh.in + Makefile.conf.xxd.compiler.sh @ONLY) +configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in + Makefile.cmakeMocked.conf @ONLY) add_custom_command(OUTPUT Makefile.conf.xxd DEPENDS ${PLUMED_MAIN_DIR}/Makefile.conf.in COMMAND bash Makefile.conf.xxd.compiler.sh @@ -133,7 +138,8 @@ add_custom_command(OUTPUT Makefile.conf.xxd ) set_property(TARGET Config - APPEND PROPERTY PUBLIC_HEADER ${CMAKE_CURRENT_BINARY_DIR}/version.h Config.h) + APPEND PROPERTY PUBLIC_HEADER + ${CMAKE_CURRENT_BINARY_DIR}/version.h Config.h) install (TARGETS Config PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/config diff --git a/src/createCMakeLists.sh b/src/createCMakeLists.sh index c949d02723..6ab08ca6ae 100755 --- a/src/createCMakeLists.sh +++ b/src/createCMakeLists.sh @@ -3,61 +3,59 @@ #for modules where is not present #thinked to be launched in repodir/src -createCMakeLists (){ - dir=$1 - if test -f "$dir/module.type" ; then - if test -f $dir/CMakeLists.txt ;then - echo "$dir has the CMakeLists.txt" - # if grep -q "automatically generated CMakeLists.txt, if it does not work" $dir/CMakeLists.txt; then - #this update non modified CMakeLists.txt, decomment if needed - # rm -v $dir/CMakeLists.txt - # fi - else - echo "$dir" - fi +createCMakeLists() { + dir=$1 + if test -f "$dir/module.type"; then + if test -f $dir/CMakeLists.txt; then + echo "$dir has the CMakeLists.txt" + # if grep -q "automatically generated CMakeLists.txt, if it does not work" $dir/CMakeLists.txt; then + #this update non modified CMakeLists.txt, decomment if needed + # rm -v $dir/CMakeLists.txt + # fi + else + echo "$dir" + fi - if test ! -f $dir/CMakeLists.txt - then - ( - cd $dir ||exit - { - echo "message(WARNING \"${dir} has an automatically generated CMakeLists.txt, if it does not work modify it and remove this warning\")" - echo "#the variable module_name is set up as a sugar to reduce \"copy-paste\" errors" - echo "set (module_name \"${dir}\")" - echo "#Note that the macros here require this directory added as a subdir of plumed/src" + if test ! -f $dir/CMakeLists.txt; then + ( + cd $dir || exit + { + echo "message(WARNING \"${dir} has an automatically generated CMakeLists.txt, if it does not work modify it and remove this warning\")" + echo "#the variable module_name is set up as a sugar to reduce \"copy-paste\" errors" + echo "set (module_name \"${dir}\")" + echo "#Note that the macros here require this directory added as a subdir of plumed/src" - if [[ $(wc -l < Makefile) -gt 4 ]]; then - echo "message (FATAL_ERROR \"\${module_name} has a non standard Makefile (more than 4 lines) you need to modify the CMakeLists.txt!\")" - fi + if [[ $(wc -l CMakeLists.txt - if ! grep -q "!/CMakeLists.txt" .gitignore && [[ -f .gitignore ]]; then - echo "!/CMakeLists.txt" >>.gitignore + case "$(cat "module.type")" in + always) echo "set(module_\${module_name} ON CACHE INTERNAL \"always active module \${module_name}\")" ;; + default-on) echo "option(module_\${module_name} \"activate module \${module_name}\" ON)" ;; + default-off) echo "option(module_\${module_name} \"activate module \${module_name}\" OFF)" ;; + esac + echo "ADDMODULETOKERNEL(\${module_name}" + echo "SOURCES" + ls -1 *.cpp + if grep -q USE Makefile; then + echo "NEEDS" + t=$(awk '/USE=/{print }' CMakeLists.txt + if ! grep -q "!/CMakeLists.txt" .gitignore && [[ -f .gitignore ]]; then + echo "!/CMakeLists.txt" >>.gitignore + fi + ) fi - ) fi - fi } - for dir in */; do - createCMakeLists "${dir///}" + createCMakeLists "${dir///}" done From b46235b914a1389d8664e6130eebca0b3f6b62d8 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 10:18:10 +0200 Subject: [PATCH 072/182] moved macros in a specific directory --- src/.gitignore | 3 +- src/CMakeLists.txt | 65 ++----------------------------- src/cmake/plumedCMakeMacros.cmake | 61 +++++++++++++++++++++++++++++ src/molfile/CMakeLists.txt | 2 - 4 files changed, 66 insertions(+), 65 deletions(-) create mode 100644 src/cmake/plumedCMakeMacros.cmake diff --git a/src/.gitignore b/src/.gitignore index 4f935271f3..4fe650650d 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -55,8 +55,9 @@ !/s2cm !/pytorch !/membranefusion +#cmake !CMakeLists.txt - +!/cmake # And just ignore these files *.xxd /*.on diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index a95114ee06..9086da79e7 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -91,68 +91,9 @@ MACRO(SUBDIRLIST result curdir) ENDFOREACH() SET(${result} ${dirlist}) ENDMACRO() - -macro(ADDMODULETOKERNEL module_name) - #use: ADDMODULETOKERNEL(module_name SOURCES listOfSources - #[EXTRA_HEADERS files] - #[NEEDS module names] - #[DEPENDS module names] - #) - #Please write the source files explicitly - set(options "") - set(oneValueArgs "") - set(multiValueArgs SOURCES EXTRA_HEADERS NEEDS DEPENDS) - cmake_parse_arguments(ADDMODULETOKERNEL "${options}" "${oneValueArgs}" - "${multiValueArgs}" "${ARGN}" ) - if (VERBOSE) - message("for module ${module_name}") - message("SOURCES ${ADDMODULETOKERNEL_SOURCES}") - if(ADDMODULETOKERNEL_NEEDS) - message("NEEDS ${ADDMODULETOKERNEL_NEEDS}") - endif() - if(ADDMODULETOKERNEL_DEPENDS) - message("DEPENDS ${ADDMODULETOKERNEL_DEPENDS}") - endif() - if(ADDMODULETOKERNEL_EXTRA_HEADERS) - message("EXTRA_HEADERS ${ADDMODULETOKERNEL_EXTRA_HEADERS}") - endif() - endif() - - set(moduleNeeds_${module_name} ${ADDMODULETOKERNEL_NEEDS} PARENT_SCOPE) - - if(${module_${module_name}} ) - add_library(${module_name} OBJECT ${ADDMODULETOKERNEL_SOURCES}) - target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) - list(APPEND modulesForKernel ${module_name}) - set(modulesForKernel ${modulesForKernel} PARENT_SCOPE) - #add default headers - foreach(file ${ADDMODULETOKERNEL_SOURCES}) - get_filename_component(filename ${file} NAME_WE) - if (EXISTS "${CMAKE_CURRENT_LIST_DIR}/${filename}.h") - set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") - endif () - endforeach() - if (ADDMODULETOKERNEL_DEPENDS) - foreach(lib ${ADDMODULETOKERNEL_DEPENDS}) - #message("${module_name} is linked with ${lib}") - target_link_libraries(${module_name} PUBLIC ${lib}) - endforeach(lib ${ADDMODULETOKERNEL_DEPENDS}) - endif(ADDMODULETOKERNEL_DEPENDS) - if(ADDMODULETOKERNEL_EXTRA_HEADERS) - set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) - endif() - install (TARGETS ${module_name} - PUBLIC_HEADER - DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} - ) - endif(${module_${module_name}}) -endmacro(ADDMODULETOKERNEL) - -function(print_target_property target_name property) - get_target_property(tempvar ${target_name} ${property}) - message("${target_name} <${property}>: ${tempvar}") - unset(tempvar) -endfunction(print_target_property) +# support directory with .cmake files with useful macros +list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") +include(plumedCMakeMacros) ################################################################################ #Setting up Modules diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake new file mode 100644 index 0000000000..01abfbf68b --- /dev/null +++ b/src/cmake/plumedCMakeMacros.cmake @@ -0,0 +1,61 @@ +macro(ADDMODULETOKERNEL module_name) + #use: ADDMODULETOKERNEL(module_name SOURCES listOfSources + #[EXTRA_HEADERS files] + #[NEEDS module names] + #[DEPENDS module names] + #) + #Please write the source files explicitly + set(options "") + set(oneValueArgs "") + set(multiValueArgs SOURCES EXTRA_HEADERS NEEDS DEPENDS) + cmake_parse_arguments(ADDMODULETOKERNEL "${options}" "${oneValueArgs}" + "${multiValueArgs}" "${ARGN}" ) + if (VERBOSE) + message("for module ${module_name}") + message("SOURCES ${ADDMODULETOKERNEL_SOURCES}") + if(ADDMODULETOKERNEL_NEEDS) + message("NEEDS ${ADDMODULETOKERNEL_NEEDS}") + endif() + if(ADDMODULETOKERNEL_DEPENDS) + message("DEPENDS ${ADDMODULETOKERNEL_DEPENDS}") + endif() + if(ADDMODULETOKERNEL_EXTRA_HEADERS) + message("EXTRA_HEADERS ${ADDMODULETOKERNEL_EXTRA_HEADERS}") + endif() + endif() + + set(moduleNeeds_${module_name} ${ADDMODULETOKERNEL_NEEDS} PARENT_SCOPE) + + if(${module_${module_name}} ) + add_library(${module_name} OBJECT ${ADDMODULETOKERNEL_SOURCES}) + target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) + list(APPEND modulesForKernel ${module_name}) + set(modulesForKernel ${modulesForKernel} PARENT_SCOPE) + #add default headers + foreach(file ${ADDMODULETOKERNEL_SOURCES}) + get_filename_component(filename ${file} NAME_WE) + if (EXISTS "${CMAKE_CURRENT_LIST_DIR}/${filename}.h") + set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") + endif () + endforeach() + if (ADDMODULETOKERNEL_DEPENDS) + foreach(lib ${ADDMODULETOKERNEL_DEPENDS}) + #message("${module_name} is linked with ${lib}") + target_link_libraries(${module_name} PUBLIC ${lib}) + endforeach(lib ${ADDMODULETOKERNEL_DEPENDS}) + endif(ADDMODULETOKERNEL_DEPENDS) + if(ADDMODULETOKERNEL_EXTRA_HEADERS) + set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) + endif() + install (TARGETS ${module_name} + PUBLIC_HEADER + DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} + ) + endif(${module_${module_name}}) +endmacro(ADDMODULETOKERNEL) + +function(print_target_property target_name property) + get_target_property(tempvar ${target_name} ${property}) + message("${target_name} <${property}>: ${tempvar}") + unset(tempvar) +endfunction(print_target_property) \ No newline at end of file diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index 7faa4879aa..2cf80b0847 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -21,8 +21,6 @@ periodic_table.h readpdb.h vmdplugin.h ) -# to find external molfile -list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") #ADDMODULENEEDS(${module_name} # #) From 42b8e51fe1fdd71434b150321c2e9c9cd87a72b8 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 10:39:34 +0200 Subject: [PATCH 073/182] added search for boost libraries --- src/CMakeLists.txt | 3 --- src/config/CMakeLists.txt | 33 ++++++++++++++++++++++++++++++--- 2 files changed, 30 insertions(+), 6 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9086da79e7..9635910b9c 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -202,9 +202,6 @@ endif() # --enable-getcwd enable search for getcwd function, default: yes # --enable-popen enable search for popen, default: yes # --enable-execinfo enable search for execinfo, default: yes -# --enable-boost_graph enable search for boost graph, default: no -# --enable-boost_serialization -# enable search for boost serialization, default: no # --enable-python enable search for python, default: yes # --enable-af_ocl enable search for arrayfire_ocl, default: no # --enable-af_cuda enable search for arrayfire_cuda, default: no diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index e7c53d54c0..6a10b4f9bd 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -92,9 +92,32 @@ if(enable_fftw) endif(FFTW_FOUND) endif(enable_fftw) -target_link_libraries(Config PUBLIC config) -target_include_directories(Config PRIVATE - ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) +# --enable-boost_graph enable search for boost graph, default: no +option(enable_boost_graph "enable search for boost graph" OFF) +if(enable_boost_graph) + find_package(Boost + COMPONENTS graph + ) + if(BOOST_GRAPH_FOUND) + target_link_libraries (config INTERFACE Boost::graph) + target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) + endif(BOOST_GRAPH_FOUND) +endif(enable_boost_graph) + +# --enable-boost_serialization +# enable search for boost serialization, default: no +option(enable_boost_serialization "enable search for boost serialization" OFF) +if(enable_boost_serialization) + find_package(Boost + COMPONENTS serialization + ) + if(BOOST_SERIALIZATION_FOUND) + target_link_libraries (config INTERFACE Boost::serialization) + target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) + endif(BOOST_SERIALIZATION_FOUND) +endif(enable_boost_serialization) + + ############################################################################## #TODO:IMPLEMENT CORRECTLY @@ -126,6 +149,10 @@ target_compile_definitions(config _REENTRANT=1 ) +target_link_libraries(Config PUBLIC config) +target_include_directories(Config PRIVATE + ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) + configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in From 28699d3828d40daf5b1f8acb517693c03f593604 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 11:47:07 +0200 Subject: [PATCH 074/182] added cregex search --- src/CMakeLists.txt | 6 +++--- src/config/CMakeLists.txt | 29 ++++++++++++++++++++++++----- 2 files changed, 27 insertions(+), 8 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9635910b9c..09cd943e46 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -187,14 +187,14 @@ endif() # yes # --enable-static-archive enable try to build libplumed.a for static linking, # default: yes -# --enable-molfile-plugins -# enable use molfile_plugins, default: yes + # --enable-external-molfile-plugins # enable search for external molfile_plugins, default: # yes + # --enable-readdir-r enable search for readdir_r (threadsafe), default: # no -# --enable-cregex enable search for C regular expression, default: yes + # --enable-rtld_default enable search for RTLD_DEFAULT macro, default: yes # --enable-chdir enable search for chdir function, default: yes # --enable-subprocess enable search for functions needed to manage a diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 6a10b4f9bd..7c280c9b5f 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -36,6 +36,7 @@ add_library(config INTERFACE) # options and external libraries # ################################################################################ find_package(PkgConfig REQUIRED) +include(CheckSourceCompiles) # --enable-mpi enable search for mpi, default: yes option(enable_mpi "enable search for mpi" ON) if(enable_mpi) @@ -98,10 +99,10 @@ if(enable_boost_graph) find_package(Boost COMPONENTS graph ) - if(BOOST_GRAPH_FOUND) + if(Boost_GRAPH_FOUND) target_link_libraries (config INTERFACE Boost::graph) target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) - endif(BOOST_GRAPH_FOUND) + endif(Boost_GRAPH_FOUND) endif(enable_boost_graph) # --enable-boost_serialization @@ -111,13 +112,31 @@ if(enable_boost_serialization) find_package(Boost COMPONENTS serialization ) - if(BOOST_SERIALIZATION_FOUND) + if(Boost_SERIALIZATION_FOUND) target_link_libraries (config INTERFACE Boost::serialization) target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) - endif(BOOST_SERIALIZATION_FOUND) + endif(Boost_SERIALIZATION_FOUND) endif(enable_boost_serialization) - +# --enable-cregex enable search for C regular expression, default: yes +option(enable_cregex "enable search for C regular expression" ON) +if(enable_cregex) + find_path(REGEX_HEADER_DIR NAMES regex.h) + if(REGEX_HEADER_DIR) + check_source_compiles(C #using C to not use extern "C" + "char regcomp (); + int main(void) { + return regcomp (); + }" + CREGEX_regcomp + ) + endif(REGEX_HEADER_DIR) + if(CREGEX_regcomp) + target_compile_definitions(config INTERFACE __PLUMED_HAS_CREGEX=1) + else() + message(WARNING [[cannot enable "__PLUMED_HAS_CREGEX]]) + endif(CREGEX_regcomp) +endif(enable_cregex) ############################################################################## #TODO:IMPLEMENT CORRECTLY From bf2da380b5e73830f375fcedd58d43baf276b7ef Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 12:49:34 +0200 Subject: [PATCH 075/182] added __PLUMED_HAS_RTLD_DEFAULT and a new function for config --- src/cmake/plumedCMakeMacros.cmake | 32 ++++++++- src/config/CMakeLists.txt | 111 +++++++++++++++++++++--------- 2 files changed, 110 insertions(+), 33 deletions(-) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 01abfbf68b..8826430534 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -35,7 +35,8 @@ macro(ADDMODULETOKERNEL module_name) foreach(file ${ADDMODULETOKERNEL_SOURCES}) get_filename_component(filename ${file} NAME_WE) if (EXISTS "${CMAKE_CURRENT_LIST_DIR}/${filename}.h") - set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") + set_property(TARGET ${module_name} APPEND + PROPERTY PUBLIC_HEADER "${filename}.h") endif () endforeach() if (ADDMODULETOKERNEL_DEPENDS) @@ -45,7 +46,8 @@ macro(ADDMODULETOKERNEL module_name) endforeach(lib ${ADDMODULETOKERNEL_DEPENDS}) endif(ADDMODULETOKERNEL_DEPENDS) if(ADDMODULETOKERNEL_EXTRA_HEADERS) - set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) + set_property(TARGET ${module_name} APPEND + PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) endif() install (TARGETS ${module_name} PUBLIC_HEADER @@ -54,6 +56,32 @@ macro(ADDMODULETOKERNEL module_name) endif(${module_${module_name}}) endmacro(ADDMODULETOKERNEL) +function(CONFIGSETTINGS module_name settingFlag) + set(options "") + set(oneValueArgs "") + set(multiValueArgs LINK_LIBRARIES COMPILE_DEFINITIONS) + cmake_parse_arguments(CONFIGSETTINGS "${options}" "${oneValueArgs}" + "${multiValueArgs}" "${ARGN}" ) + if (settingFlag) + target_link_libraries (${module_name} + INTERFACE "${CONFIGSETTINGS_LINK_LIBRARIES}") + if(CONFIGSETTINGS_COMPILE_DEFINITIONS) + foreach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") + target_compile_definitions(${module_name} + INTERFACE "${def}=1") + endforeach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") + endif() + else() + if(CONFIGSETTINGS_COMPILE_DEFINITIONS) + foreach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") + message(STATUS "cannot enable \"${def}\"") + endforeach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") + endif() + endif(settingFlag) +endfunction(CONFIGSETTINGS) + + + function(print_target_property target_name property) get_target_property(tempvar ${target_name} ${property}) message("${target_name} <${property}>: ${tempvar}") diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 7c280c9b5f..5e225739f2 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -50,35 +50,71 @@ endif(enable_mpi) option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) if(CMAKE_DL_LIBS) - target_link_libraries(config INTERFACE ${CMAKE_DL_LIBS}) - target_compile_definitions(config INTERFACE __PLUMED_HAS_DLOPEN=1) + #target_link_libraries(config INTERFACE ${CMAKE_DL_LIBS}) + #target_compile_definitions(config INTERFACE __PLUMED_HAS_DLOPEN=1) + CONFIGSETTINGS(config CMAKE_DL_LIBS + LINK_LIBRARIES "${CMAKE_DL_LIBS}" + COMPILE_DEFINITIONS __PLUMED_HAS_DLOPEN + ) + list(APPEND CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) endif(CMAKE_DL_LIBS) endif(enable_dlopen) + +# --enable-rtld_default enable search for RTLD_DEFAULT macro, default: yes +option(enable_rtld_default "enable search for RTLD_DEFAULT macro" ON) +if(enable_rtld_default) + #this may be put inside of if(enable_dlopen) for consistency + #list(APPEND CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) has been done before + check_source_compiles(CXX +[[#include +int main (){ + void* f=dlsym(RTLD_DEFAULT,"path"); + return 0; +}]] + RTLD_DEFAULT_FOUND + ) + CONFIGSETTINGS(config RTLD_DEFAULT_FOUND + COMPILE_DEFINITIONS __PLUMED_HAS_RTLD_DEFAULT + ) +endif(enable_rtld_default) + + # --disable-openmp do not use OpenMP option(enable_openmp "enable search for openmp" ON) if(enable_openmp) find_package(OpenMP) - if(OpenMP_CXX_FOUND) - target_link_libraries(config INTERFACE OpenMP::OpenMP_CXX) - endif(OpenMP_CXX_FOUND) + CONFIGSETTINGS(config OpenMP_CXX_FOUND + LINK_LIBRARIES OpenMP::OpenMP_CXX + ) + #if(OpenMP_CXX_FOUND) + # target_link_libraries(config INTERFACE OpenMP::OpenMP_CXX) + #endif(OpenMP_CXX_FOUND) endif(enable_openmp) option(enable_zlib "enable search for zlib" ON) if(enable_zlib) find_package(ZLIB) - if(ZLIB_FOUND) - target_link_libraries(config INTERFACE ZLIB::ZLIB) - target_compile_definitions(config INTERFACE __PLUMED_HAS_ZLIB=1) - endif(ZLIB_FOUND) + CONFIGSETTINGS(config ZLIB_FOUND + LINK_LIBRARIES ZLIB::ZLIB + COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB + ) + # if(ZLIB_FOUND) + # target_link_libraries(config INTERFACE ZLIB::ZLIB) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_ZLIB=1) + # endif(ZLIB_FOUND) endif(enable_zlib) option(enable_gsl "enable search for gsl" ON) if(enable_gsl) find_package(GSL) - if(GSL_FOUND) - target_link_libraries(config INTERFACE GSL::gsl GSL::gslcblas) - target_compile_definitions(config INTERFACE __PLUMED_HAS_GSL=1) - endif(GSL_FOUND) + CONFIGSETTINGS(config GSL_FOUND + LINK_LIBRARIES GSL::gsl GSL::gslcblas + COMPILE_DEFINITIONS __PLUMED_HAS_GSL + ) + # if(GSL_FOUND) + # target_link_libraries(config INTERFACE GSL::gsl GSL::gslcblas) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_GSL=1) + # endif(GSL_FOUND) endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) @@ -86,11 +122,15 @@ if(enable_fftw) #consider to make this more elegant: see lammps or eigen or use # https://github.com/egpbos/findFFTW pkg_search_module(FFTW fftw3 IMPORTED_TARGET) - if(FFTW_FOUND) - #target_include_directories(config INTERFACE PkgConfig::FFTW) - target_link_libraries (config INTERFACE PkgConfig::FFTW) - target_compile_definitions(config INTERFACE __PLUMED_HAS_FFTW=1) - endif(FFTW_FOUND) + CONFIGSETTINGS(config FFTW_FOUND + LINK_LIBRARIES PkgConfig::FFTW + COMPILE_DEFINITIONS __PLUMED_HAS_FFTW + ) + # if(FFTW_FOUND) + # #target_include_directories(config INTERFACE PkgConfig::FFTW) + # target_link_libraries (config INTERFACE PkgConfig::FFTW) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_FFTW=1) + # endif(FFTW_FOUND) endif(enable_fftw) # --enable-boost_graph enable search for boost graph, default: no @@ -99,10 +139,14 @@ if(enable_boost_graph) find_package(Boost COMPONENTS graph ) - if(Boost_GRAPH_FOUND) - target_link_libraries (config INTERFACE Boost::graph) - target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) - endif(Boost_GRAPH_FOUND) + CONFIGSETTINGS(config Boost_GRAPH_FOUND + LINK_LIBRARIES Boost::graph + COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_GRAPH + ) + #if(Boost_GRAPH_FOUND) + # target_link_libraries (config INTERFACE Boost::graph) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) + #endif(Boost_GRAPH_FOUND) endif(enable_boost_graph) # --enable-boost_serialization @@ -112,10 +156,14 @@ if(enable_boost_serialization) find_package(Boost COMPONENTS serialization ) - if(Boost_SERIALIZATION_FOUND) - target_link_libraries (config INTERFACE Boost::serialization) - target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) - endif(Boost_SERIALIZATION_FOUND) + CONFIGSETTINGS(config Boost_SERIALIZATION_FOUND + LINK_LIBRARIES Boost::serialization + COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_SERIALIZATION + ) + #if(Boost_SERIALIZATION_FOUND) + # target_link_libraries (config INTERFACE Boost::serialization) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) + #endif(Boost_SERIALIZATION_FOUND) endif(enable_boost_serialization) # --enable-cregex enable search for C regular expression, default: yes @@ -131,11 +179,12 @@ if(enable_cregex) CREGEX_regcomp ) endif(REGEX_HEADER_DIR) - if(CREGEX_regcomp) - target_compile_definitions(config INTERFACE __PLUMED_HAS_CREGEX=1) - else() - message(WARNING [[cannot enable "__PLUMED_HAS_CREGEX]]) - endif(CREGEX_regcomp) + CONFIGSETTINGS(config CREGEX_regcomp + COMPILE_DEFINITIONS __PLUMED_HAS_CREGEX + ) + #if(CREGEX_regcomp) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_CREGEX=1) + #endif(CREGEX_regcomp) endif(enable_cregex) ############################################################################## From a77b7ed6cdd2526e22d640ff75ffe076b7752827 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 14:39:07 +0200 Subject: [PATCH 076/182] added chdir popen and getcwd --- src/CMakeLists.txt | 5 +-- src/blas/CMakeLists.txt | 14 +++++---- src/config/CMakeLists.txt | 64 +++++++++++++++++++++++++++++++++++++-- 3 files changed, 70 insertions(+), 13 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 09cd943e46..83bad791b2 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -195,12 +195,9 @@ endif() # --enable-readdir-r enable search for readdir_r (threadsafe), default: # no -# --enable-rtld_default enable search for RTLD_DEFAULT macro, default: yes -# --enable-chdir enable search for chdir function, default: yes # --enable-subprocess enable search for functions needed to manage a # subprocess, default: yes -# --enable-getcwd enable search for getcwd function, default: yes -# --enable-popen enable search for popen, default: yes + # --enable-execinfo enable search for execinfo, default: yes # --enable-python enable search for python, default: yes # --enable-af_ocl enable search for arrayfire_ocl, default: no diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 4097537fef..104e133b70 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -32,17 +32,19 @@ if (${externalLib}_FOUND) # changes. In order to force the check to be re-evaluated, the #variable named by must be manually removed from the cache. set(CMAKE_REQUIRED_LIBRARIES "BLAS::BLAS") - check_source_compiles(C #using C to not use extern "C" - "int main(void) { + check_source_compiles(CXX + [[extern "C" + int main(void) { double a,b,c,s; srotg_(&a,&b,&c,&s); - }" + }]] UnderscodeBlas) - check_source_compiles(C #using C to not use extern "C" - "int main(void) { + check_source_compiles(CXX + [[extern "C" + int main(void) { double a,b,c,s; srotg(&a,&b,&c,&s); - }" + }]] noUnderscodeBlas ) unset(CMAKE_REQUIRED_LIBRARIES) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 5e225739f2..5e8d0c0260 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -171,11 +171,12 @@ option(enable_cregex "enable search for C regular expression" ON) if(enable_cregex) find_path(REGEX_HEADER_DIR NAMES regex.h) if(REGEX_HEADER_DIR) - check_source_compiles(C #using C to not use extern "C" - "char regcomp (); + check_source_compiles(CXX +[[extern "C" + char regcomp (); int main(void) { return regcomp (); - }" + }]] CREGEX_regcomp ) endif(REGEX_HEADER_DIR) @@ -187,6 +188,63 @@ if(enable_cregex) #endif(CREGEX_regcomp) endif(enable_cregex) +# --enable-chdir enable search for chdir function, default: yes +option(enable_chdir "enable search for chdir function" ON) +if(enable_chdir) + find_path(unistd_HEADER_DIR NAMES unistd.h) + if(unistd_HEADER_DIR) + check_source_compiles(CXX +[[extern "C" + char chdir (); + int main(void) { + return chdir (); + }]] + COMPILES_chdir + ) + endif(unistd_HEADER_DIR) + CONFIGSETTINGS(config COMPILES_chdir + COMPILE_DEFINITIONS __PLUMED_HAS_CHDIR + ) +endif(enable_chdir) + +# --enable-getcwd enable search for getcwd function, default: yes +option(enable_getcwd "enable search for getcwd function" ON) +if(enable_getcwd ) + find_path(unistd_HEADER_DIR NAMES unistd.h) + if(unistd_HEADER_DIR) + check_source_compiles(CXX + [[extern "C" + char getcwd (); + int main(void) { + return getcwd (); + }]] + COMPILES_getcwd + ) + endif(unistd_HEADER_DIR) + CONFIGSETTINGS(config COMPILES_getcwd + COMPILE_DEFINITIONS __PLUMED_HAS_GETCWD + ) +endif(enable_getcwd ) + +# --enable-popen enable search for popen, default: yes +option(enable_popen "enable search for popen" ON) +if(enable_popen) + find_path(cstdio_HEADER_DIR NAMES cstdio) + if(cstdio_HEADER_DIR) + check_source_compiles(CXX + [[extern "C" + char popen (); + int main(void) { + return popen (); + }]] + COMPILES_popen + ) + endif(cstdio_HEADER_DIR) + CONFIGSETTINGS(config COMPILES_popen + COMPILE_DEFINITIONS __PLUMED_HAS_POPEN + ) +endif(enable_popen) + ############################################################################## #TODO:IMPLEMENT CORRECTLY # --enable-absolute-soname From ba1951f2a9e7aebeaf1c5d725f57083683b032bd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 15:46:00 +0200 Subject: [PATCH 077/182] checked for subprocess --- src/CMakeLists.txt | 3 -- src/config/CMakeLists.txt | 66 ++++++++++++++++++++++++++++++++++++++- 2 files changed, 65 insertions(+), 4 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 83bad791b2..8d2efff1ae 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -195,10 +195,7 @@ endif() # --enable-readdir-r enable search for readdir_r (threadsafe), default: # no -# --enable-subprocess enable search for functions needed to manage a -# subprocess, default: yes -# --enable-execinfo enable search for execinfo, default: yes # --enable-python enable search for python, default: yes # --enable-af_ocl enable search for arrayfire_ocl, default: no # --enable-af_cuda enable search for arrayfire_cuda, default: no diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 5e8d0c0260..92910221c6 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -37,6 +37,7 @@ add_library(config INTERFACE) ################################################################################ find_package(PkgConfig REQUIRED) include(CheckSourceCompiles) +include(CMakePushCheckState) # --enable-mpi enable search for mpi, default: yes option(enable_mpi "enable search for mpi" ON) if(enable_mpi) @@ -56,13 +57,14 @@ if(enable_dlopen) LINK_LIBRARIES "${CMAKE_DL_LIBS}" COMPILE_DEFINITIONS __PLUMED_HAS_DLOPEN ) - list(APPEND CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) endif(CMAKE_DL_LIBS) endif(enable_dlopen) # --enable-rtld_default enable search for RTLD_DEFAULT macro, default: yes option(enable_rtld_default "enable search for RTLD_DEFAULT macro" ON) if(enable_rtld_default) + cmake_push_check_state(RESET) + set(CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) #this may be put inside of if(enable_dlopen) for consistency #list(APPEND CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) has been done before check_source_compiles(CXX @@ -73,6 +75,7 @@ int main (){ }]] RTLD_DEFAULT_FOUND ) + cmake_pop_check_state() CONFIGSETTINGS(config RTLD_DEFAULT_FOUND COMPILE_DEFINITIONS __PLUMED_HAS_RTLD_DEFAULT ) @@ -245,6 +248,67 @@ if(enable_popen) ) endif(enable_popen) +# --enable-execinfo enable search for execinfo, default: yes +option(enable_execinfo "enable search for execinfo" ON) +if(enable_execinfo) + find_package(Backtrace) + CONFIGSETTINGS(config Backtrace_FOUND + COMPILE_DEFINITIONS __PLUMED_HAS_EXECINFO + LINK_LIBRARIES "${Backtrace_LIBRARY}" + ) +endif(enable_execinfo) + +# --enable-subprocess enable search for functions needed to manage a +# subprocess, default: yes +option(enable_subprocess "enable search for functions needed to manage a subprocess" ON) +if(enable_subprocess) + check_source_compiles(CXX +[[#include +#include +#include + +int main () { +// notice that [] is required to cheat autoconf + int cp[2]; + FILE* fp; + char* arr[3]; + arr[0]=NULL; + arr[1]=NULL; + arr[2]=NULL; + arr[3]=NULL; + if(pipe(cp)>=0) + if(fork()>=0) + if(close(1)>=0) + if(dup(cp[1])>=0) { + fp=fdopen(cp[0],"w"); + execv(arr[0],arr); + } + auto p=fork(); + kill(p,SIGINT); + kill(p,SIGCONT); + kill(p,SIGSTOP); + return 0; +}]] + subprocess_management + ) + + CONFIGSETTINGS(config subprocess_management + COMPILE_DEFINITIONS __PLUMED_HAS_SUBPROCESS + + ) + +endif(enable_subprocess) +############################################################################## +#TODO:IMPLEMENT CORRECTLY +# This is not needed in the main plumed but only for compiling the pip interface +# --enable-python enable search for python, default: yes +# option(enable_execinfo "enable search for python" ON) +# if(enable_execinfo) +# find_package (Python COMPONENTS Interpreter Development) +# endif(enable_execinfo) +############################################################################## + + ############################################################################## #TODO:IMPLEMENT CORRECTLY # --enable-absolute-soname From 1ca8448efd39ff590794bc9e6da2894914014c27 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 16:17:46 +0200 Subject: [PATCH 078/182] nearly all of the default yes option are up --- src/CMakeLists.txt | 11 ++++++----- src/config/CMakeLists.txt | 1 - src/molfile/CMakeLists.txt | 7 ++++--- 3 files changed, 10 insertions(+), 9 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 8d2efff1ae..f11cf64722 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -171,8 +171,6 @@ endif() # -std=c++ flag # --enable-debug-glibcxx enable enable boundary check, default: no # --enable-shared enable shared libs, default: yes -# --enable-dependency-tracking -# enable dependency tracking, default: yes # --enable-rpath enable store rpath, default: no # --enable-absolute-install-name # enable store absolute relative (OSX only - disable @@ -188,9 +186,6 @@ endif() # --enable-static-archive enable try to build libplumed.a for static linking, # default: yes -# --enable-external-molfile-plugins -# enable search for external molfile_plugins, default: -# yes # --enable-readdir-r enable search for readdir_r (threadsafe), default: # no @@ -203,6 +198,12 @@ endif() # --enable-libtorch enable search for libtorch, default: no +#CMAKE will do this for us :) +# --enable-dependency-tracking +# enable dependency tracking, default: yes + +################################################################################ + #for debugging purpose #foreach(dir ${dirs} ${execDirs} ${mayBeExternal}) # message("${dir}: ${module_${dir}}") diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 92910221c6..a007f6f6b2 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -296,7 +296,6 @@ int main () { COMPILE_DEFINITIONS __PLUMED_HAS_SUBPROCESS ) - endif(enable_subprocess) ############################################################################## #TODO:IMPLEMENT CORRECTLY diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index 2cf80b0847..cdc9a7dd4c 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -21,9 +21,10 @@ periodic_table.h readpdb.h vmdplugin.h ) -#ADDMODULENEEDS(${module_name} -# -#) + +# --enable-external-molfile-plugins +# enable search for external molfile_plugins, default: +# yes if (useExternal_${module_name}) find_package(MolfilePlugins) if(MolfilePlugins_FOUND) From 77abb3b6eba988a2239260e9a23c0eac30324c82 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 16:34:48 +0200 Subject: [PATCH 079/182] now the test install the needed libraries --- .github/workflows/cmakeAndTest.yml | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 0356dfcc0c..2720d37411 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -17,6 +17,15 @@ jobs: steps: - uses: actions/checkout@v3 + - name: Install generic packages + run: | + sudo apt-get update -qq + sudo apt-get install -y libatlas-base-dev + sudo apt-get install -y libfftw3-dev + sudo apt-get install -y gsl-bin + sudo apt-get install -y libgsl0-dev + sudo apt-get install -y ccache + - name: Configure CMake # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type From c9e69ebacb37adad082fa48e32b9f6117719dcd9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 29 May 2023 16:54:02 +0200 Subject: [PATCH 080/182] added readdir_r --- src/CMakeLists.txt | 6 --- src/config/CMakeLists.txt | 86 ++++++++++++++++++++++++--------------- 2 files changed, 53 insertions(+), 39 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index f11cf64722..99c7c966f8 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -185,12 +185,6 @@ endif() # yes # --enable-static-archive enable try to build libplumed.a for static linking, # default: yes - - -# --enable-readdir-r enable search for readdir_r (threadsafe), default: -# no - - # --enable-python enable search for python, default: yes # --enable-af_ocl enable search for arrayfire_ocl, default: no # --enable-af_cuda enable search for arrayfire_cuda, default: no diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index a007f6f6b2..02b4b82357 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -136,39 +136,6 @@ if(enable_fftw) # endif(FFTW_FOUND) endif(enable_fftw) -# --enable-boost_graph enable search for boost graph, default: no -option(enable_boost_graph "enable search for boost graph" OFF) -if(enable_boost_graph) - find_package(Boost - COMPONENTS graph - ) - CONFIGSETTINGS(config Boost_GRAPH_FOUND - LINK_LIBRARIES Boost::graph - COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_GRAPH - ) - #if(Boost_GRAPH_FOUND) - # target_link_libraries (config INTERFACE Boost::graph) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) - #endif(Boost_GRAPH_FOUND) -endif(enable_boost_graph) - -# --enable-boost_serialization -# enable search for boost serialization, default: no -option(enable_boost_serialization "enable search for boost serialization" OFF) -if(enable_boost_serialization) - find_package(Boost - COMPONENTS serialization - ) - CONFIGSETTINGS(config Boost_SERIALIZATION_FOUND - LINK_LIBRARIES Boost::serialization - COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_SERIALIZATION - ) - #if(Boost_SERIALIZATION_FOUND) - # target_link_libraries (config INTERFACE Boost::serialization) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) - #endif(Boost_SERIALIZATION_FOUND) -endif(enable_boost_serialization) - # --enable-cregex enable search for C regular expression, default: yes option(enable_cregex "enable search for C regular expression" ON) if(enable_cregex) @@ -307,6 +274,59 @@ endif(enable_subprocess) # endif(enable_execinfo) ############################################################################## +################################################################################ +# default off options and external libraries # +################################################################################ + +# --enable-boost_graph enable search for boost graph, default: no +option(enable_boost_graph "enable search for boost graph" OFF) +if(enable_boost_graph) + find_package(Boost + COMPONENTS graph + ) + CONFIGSETTINGS(config Boost_GRAPH_FOUND + LINK_LIBRARIES Boost::graph + COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_GRAPH + ) + #if(Boost_GRAPH_FOUND) + # target_link_libraries (config INTERFACE Boost::graph) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) + #endif(Boost_GRAPH_FOUND) +endif(enable_boost_graph) + +# --enable-boost_serialization +# enable search for boost serialization, default: no +option(enable_boost_serialization "enable search for boost serialization" OFF) +if(enable_boost_serialization) + find_package(Boost + COMPONENTS serialization + ) + CONFIGSETTINGS(config Boost_SERIALIZATION_FOUND + LINK_LIBRARIES Boost::serialization + COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_SERIALIZATION + ) + #if(Boost_SERIALIZATION_FOUND) + # target_link_libraries (config INTERFACE Boost::serialization) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) + #endif(Boost_SERIALIZATION_FOUND) +endif(enable_boost_serialization) + +# --enable-readdir-r enable search for readdir_r (threadsafe), default: +# no +option(enable_readdir_r "enable search for readdir_r (threadsafe)" OFF) +if(enable_readdir_r) + #this check for the function in the dirent.h header, + #(and also if the header is present) + check_symbol_exists (readdir_r dirent.h HAVE_READDIR_R) + + CONFIGSETTINGS(config HAVE_READDIR_R + COMPILE_DEFINITIONS __PLUMED_HAS_READDIR_R + ) + #if(Boost_SERIALIZATION_FOUND) + # target_link_libraries (config INTERFACE Boost::serialization) + # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) + #endif(Boost_SERIALIZATION_FOUND) +endif(enable_readdir_r) ############################################################################## #TODO:IMPLEMENT CORRECTLY From cb3ec5ade80bbe0169ae3a377d46d97c7ffec49a Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 30 May 2023 09:56:58 +0200 Subject: [PATCH 081/182] some more cleaning in the config file --- src/cmake/plumedCMakeMacros.cmake | 1 + src/config/CMakeLists.txt | 165 +++++++++++++----------------- 2 files changed, 71 insertions(+), 95 deletions(-) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 8826430534..3a25edda03 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -1,3 +1,4 @@ +include_guard(GLOBAL) macro(ADDMODULETOKERNEL module_name) #use: ADDMODULETOKERNEL(module_name SOURCES listOfSources #[EXTRA_HEADERS files] diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 02b4b82357..27d6f389aa 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -37,6 +37,7 @@ add_library(config INTERFACE) ################################################################################ find_package(PkgConfig REQUIRED) include(CheckSourceCompiles) +include(CheckCXXSymbolExists) include(CMakePushCheckState) # --enable-mpi enable search for mpi, default: yes option(enable_mpi "enable search for mpi" ON) @@ -51,8 +52,6 @@ endif(enable_mpi) option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) if(CMAKE_DL_LIBS) - #target_link_libraries(config INTERFACE ${CMAKE_DL_LIBS}) - #target_compile_definitions(config INTERFACE __PLUMED_HAS_DLOPEN=1) CONFIGSETTINGS(config CMAKE_DL_LIBS LINK_LIBRARIES "${CMAKE_DL_LIBS}" COMPILE_DEFINITIONS __PLUMED_HAS_DLOPEN @@ -63,20 +62,20 @@ endif(enable_dlopen) # --enable-rtld_default enable search for RTLD_DEFAULT macro, default: yes option(enable_rtld_default "enable search for RTLD_DEFAULT macro" ON) if(enable_rtld_default) - cmake_push_check_state(RESET) - set(CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) - #this may be put inside of if(enable_dlopen) for consistency - #list(APPEND CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) has been done before - check_source_compiles(CXX -[[#include -int main (){ - void* f=dlsym(RTLD_DEFAULT,"path"); - return 0; -}]] - RTLD_DEFAULT_FOUND - ) - cmake_pop_check_state() - CONFIGSETTINGS(config RTLD_DEFAULT_FOUND +# cmake_push_check_state(RESET) +# set(CMAKE_REQUIRED_LIBRARIES ${CMAKE_DL_LIBS}) +# #this may be put inside of if(enable_dlopen) for consistency +# check_source_compiles(CXX +# [[#include +# int main (){ +# void* f=dlsym(RTLD_DEFAULT,"path"); +# return 0; +# }]] +# HAVE_RTLD_DEFAULT +# ) +# cmake_pop_check_state() + check_cxx_symbol_exists (RTLD_DEFAULT dlfcn.h HAVE_RTLD_DEFAULT) + CONFIGSETTINGS(config HAVE_RTLD_DEFAULT COMPILE_DEFINITIONS __PLUMED_HAS_RTLD_DEFAULT ) endif(enable_rtld_default) @@ -101,10 +100,6 @@ if(enable_zlib) LINK_LIBRARIES ZLIB::ZLIB COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB ) - # if(ZLIB_FOUND) - # target_link_libraries(config INTERFACE ZLIB::ZLIB) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_ZLIB=1) - # endif(ZLIB_FOUND) endif(enable_zlib) option(enable_gsl "enable search for gsl" ON) @@ -114,10 +109,6 @@ if(enable_gsl) LINK_LIBRARIES GSL::gsl GSL::gslcblas COMPILE_DEFINITIONS __PLUMED_HAS_GSL ) - # if(GSL_FOUND) - # target_link_libraries(config INTERFACE GSL::gsl GSL::gslcblas) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_GSL=1) - # endif(GSL_FOUND) endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) @@ -129,50 +120,44 @@ if(enable_fftw) LINK_LIBRARIES PkgConfig::FFTW COMPILE_DEFINITIONS __PLUMED_HAS_FFTW ) - # if(FFTW_FOUND) - # #target_include_directories(config INTERFACE PkgConfig::FFTW) - # target_link_libraries (config INTERFACE PkgConfig::FFTW) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_FFTW=1) - # endif(FFTW_FOUND) endif(enable_fftw) # --enable-cregex enable search for C regular expression, default: yes option(enable_cregex "enable search for C regular expression" ON) if(enable_cregex) - find_path(REGEX_HEADER_DIR NAMES regex.h) - if(REGEX_HEADER_DIR) - check_source_compiles(CXX -[[extern "C" - char regcomp (); - int main(void) { - return regcomp (); - }]] - CREGEX_regcomp - ) - endif(REGEX_HEADER_DIR) - CONFIGSETTINGS(config CREGEX_regcomp +# find_path(REGEX_HEADER_DIR NAMES regex.h) +# if(REGEX_HEADER_DIR) +# check_source_compiles(CXX +# [[extern "C" +# char regcomp (); +# int main(void) { +# return regcomp (); +# }]] +# HAVE_REGCOMP +# ) +# endif(REGEX_HEADER_DIR) + check_cxx_symbol_exists (regcomp regex.h HAVE_REGCOMP) + CONFIGSETTINGS(config HAVE_REGCOMP COMPILE_DEFINITIONS __PLUMED_HAS_CREGEX ) - #if(CREGEX_regcomp) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_CREGEX=1) - #endif(CREGEX_regcomp) endif(enable_cregex) # --enable-chdir enable search for chdir function, default: yes option(enable_chdir "enable search for chdir function" ON) if(enable_chdir) - find_path(unistd_HEADER_DIR NAMES unistd.h) - if(unistd_HEADER_DIR) - check_source_compiles(CXX -[[extern "C" - char chdir (); - int main(void) { - return chdir (); - }]] - COMPILES_chdir - ) - endif(unistd_HEADER_DIR) - CONFIGSETTINGS(config COMPILES_chdir +# find_path(unistd_HEADER_DIR NAMES unistd.h) +# if(unistd_HEADER_DIR) +# check_source_compiles(CXX +# [[extern "C" +# char chdir (); +# int main(void) { +# return chdir (); +# }]] +# HAVE_CHDIR +# ) +# endif(unistd_HEADER_DIR) + check_cxx_symbol_exists (chdir unistd.h HAVE_CHDIR) + CONFIGSETTINGS(config HAVE_CHDIR COMPILE_DEFINITIONS __PLUMED_HAS_CHDIR ) endif(enable_chdir) @@ -180,18 +165,19 @@ endif(enable_chdir) # --enable-getcwd enable search for getcwd function, default: yes option(enable_getcwd "enable search for getcwd function" ON) if(enable_getcwd ) - find_path(unistd_HEADER_DIR NAMES unistd.h) - if(unistd_HEADER_DIR) - check_source_compiles(CXX - [[extern "C" - char getcwd (); - int main(void) { - return getcwd (); - }]] - COMPILES_getcwd - ) - endif(unistd_HEADER_DIR) - CONFIGSETTINGS(config COMPILES_getcwd + # find_path(unistd_HEADER_DIR NAMES unistd.h) + # if(unistd_HEADER_DIR) + # check_source_compiles(CXX + # [[extern "C" + # char getcwd (); + # int main(void) { + # return getcwd (); + # }]] + # COMPILES_getcwd + # ) + # endif(unistd_HEADER_DIR) + check_cxx_symbol_exists (getcwd unistd.h HAVE_GETCWD) + CONFIGSETTINGS(config HAVE_GETCWD COMPILE_DEFINITIONS __PLUMED_HAS_GETCWD ) endif(enable_getcwd ) @@ -199,18 +185,19 @@ endif(enable_getcwd ) # --enable-popen enable search for popen, default: yes option(enable_popen "enable search for popen" ON) if(enable_popen) - find_path(cstdio_HEADER_DIR NAMES cstdio) - if(cstdio_HEADER_DIR) - check_source_compiles(CXX - [[extern "C" - char popen (); - int main(void) { - return popen (); - }]] - COMPILES_popen - ) - endif(cstdio_HEADER_DIR) - CONFIGSETTINGS(config COMPILES_popen + # find_path(cstdio_HEADER_DIR NAMES cstdio) + # if(cstdio_HEADER_DIR) + # check_source_compiles(CXX + # [[extern "C" + # char popen (); + # int main(void) { + # return popen (); + # }]] + # HAVE_POPEN + # ) + # endif(cstdio_HEADER_DIR) + check_cxx_symbol_exists (popen cstdio HAVE_POPEN) + CONFIGSETTINGS(config HAVE_POPEN COMPILE_DEFINITIONS __PLUMED_HAS_POPEN ) endif(enable_popen) @@ -256,10 +243,10 @@ int main () { kill(p,SIGSTOP); return 0; }]] - subprocess_management + HAVE_SUBPROCESS_MANAGEMENT ) - CONFIGSETTINGS(config subprocess_management + CONFIGSETTINGS(config HAVE_SUBPROCESS_MANAGEMENT COMPILE_DEFINITIONS __PLUMED_HAS_SUBPROCESS ) @@ -288,10 +275,6 @@ if(enable_boost_graph) LINK_LIBRARIES Boost::graph COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_GRAPH ) - #if(Boost_GRAPH_FOUND) - # target_link_libraries (config INTERFACE Boost::graph) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_GRAPH=1) - #endif(Boost_GRAPH_FOUND) endif(enable_boost_graph) # --enable-boost_serialization @@ -305,10 +288,6 @@ if(enable_boost_serialization) LINK_LIBRARIES Boost::serialization COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_SERIALIZATION ) - #if(Boost_SERIALIZATION_FOUND) - # target_link_libraries (config INTERFACE Boost::serialization) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) - #endif(Boost_SERIALIZATION_FOUND) endif(enable_boost_serialization) # --enable-readdir-r enable search for readdir_r (threadsafe), default: @@ -317,15 +296,11 @@ option(enable_readdir_r "enable search for readdir_r (threadsafe)" OFF) if(enable_readdir_r) #this check for the function in the dirent.h header, #(and also if the header is present) - check_symbol_exists (readdir_r dirent.h HAVE_READDIR_R) + check_cxx_symbol_exists (readdir_r dirent.h HAVE_READDIR_R) CONFIGSETTINGS(config HAVE_READDIR_R COMPILE_DEFINITIONS __PLUMED_HAS_READDIR_R ) - #if(Boost_SERIALIZATION_FOUND) - # target_link_libraries (config INTERFACE Boost::serialization) - # target_compile_definitions(config INTERFACE __PLUMED_HAS_BOOST_SERIALIZATION=1) - #endif(Boost_SERIALIZATION_FOUND) endif(enable_readdir_r) ############################################################################## From 3473431be5d7e955cd5a0a8e0d7b153be50bb3d0 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 30 May 2023 10:20:06 +0200 Subject: [PATCH 082/182] changed how SOEXT works --- src/CMakeLists.txt | 11 ++++++----- src/lib/CMakeLists.txt | 6 +++--- 2 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 99c7c966f8..6cdefa6f97 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -9,8 +9,10 @@ set(CMAKE_BUILD_TYPE "Release" CACHE STRING "") set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) #some settingsvalues set(program_name "plumed" CACHE STRING "the name of the main executable") -set(SOEXT "so" CACHE STRING "The extension of dynamic libraries (so/dylib)") -set_property(CACHE SOEXT PROPERTY STRINGS "so" "dylib") +string(REPLACE "." "" soextension ${CMAKE_SHARED_LIBRARY_SUFFIX}) + +set(SOEXT ${soextension} CACHE INTERNAL "The extension of dynamic libraries (so/dylib)") +#set_property(CACHE SOEXT PROPERTY STRINGS "so" "dylib") set (PLUMED_SRC ${CMAKE_CURRENT_SOURCE_DIR}) set (PLUMED_MAKETOOLS ${PLUMED_SRC}/maketools ) @@ -246,7 +248,6 @@ add_library(sharedplumedKernel SHARED) set_target_properties(sharedplumedKernel PROPERTIES LIBRARY_OUTPUT_NAME ${program_name}Kernel - #SUFFIX .${SOEXT} #I think that cmake will set so or dlyb by itself ) target_link_libraries(sharedplumedKernel PUBLIC ${modulesForKernel} # OBJ_KERNEL without config @@ -258,7 +259,7 @@ set_target_properties(archiveplumedKernel PROPERTIES #LIBRARY_OUTPUT_NAME ${program_name} ARCHIVE_OUTPUT_NAME ${program_name} - #SUFFIX .${SOEXT} + ) target_link_libraries(archiveplumedKernel PUBLIC ${modulesForKernel} # OBJ_KERNEL without config @@ -331,4 +332,4 @@ set (TODO [[ print_target_property(config INTERFACE_COMPILE_DEFINITIONS) print_target_property(config INTERFACE_LINK_LIBRARIES) print_target_property(config INTERFACE_INCLUDE_DIRECTORIES) -print_target_property(config INTERFACE_COMPILE_OPTIONS) \ No newline at end of file +print_target_property(config INTERFACE_COMPILE_OPTIONS) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index dc9d784f19..178e2e6f6c 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -4,9 +4,9 @@ set(_SOEXT_ ${SOEXT}) set(_program_name_ ${program_name}) -set(_libdir_ ${CMAKE_INSTALL_PREFIX}lib) -set(_bindir_ ${CMAKE_INSTALL_PREFIX}${CMAKE_INSTALL_BINDIR}) -set(_includedir_ ${CMAKE_INSTALL_PREFIX}${CMAKE_INSTALL_INCLUDEDIR}) +set(_libdir_ ${CMAKE_INSTALL_PREFIX}/lib) +set(_bindir_ ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR}) +set(_includedir_ ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR}) if(enable_absolute_soname) set(_use_absolute_soname_ "yes") else() From 60848b38b0a7d84efef317cdd033cb57afe7d27b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 30 May 2023 11:07:02 +0200 Subject: [PATCH 083/182] libraries now install correclty --- src/CMakeLists.txt | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 6cdefa6f97..92179053f9 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -268,8 +268,10 @@ target_link_libraries(archiveplumedKernel PUBLIC #add_library(libplumedStatic OBJECT ${KernelTargets}) #target_link_libraries(libplumedStatic INTERFACE ${modulesForKernel}) install (TARGETS archiveplumedKernel sharedplumedKernel - ARCHIVE LIBRARY + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib ) + add_subdirectory(main) add_subdirectory(lib) From 5a837515e4bab1aed12adc5ad317a68a0e134659 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 30 May 2023 11:36:43 +0200 Subject: [PATCH 084/182] set permission to scripts --- scripts/CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index ddb1e109d0..d2ac10a9e4 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -11,6 +11,10 @@ Message(AUTHOR_WARNING "the scripts are configured only with the \"Install\" con foreach(script ${SCRIPTS}) install(FILES ${script} DESTINATION lib/${program_name}/scripts + PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ + OWNER_EXECUTE GROUP_EXECUTE WORLD_EXECUTE ) get_filename_component(adaptedScript ${script} NAME_WE) set(adaptedScript plumed-${adaptedScript}) From e2e6ccfaf5354c973cab88a7e6bf118821dcfd8b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 1 Jun 2023 15:52:49 +0200 Subject: [PATCH 085/182] working on installation and on tests automation --- .github/workflows/cmakeAndTest.yml | 8 ++++++-- CMakeLists.txt | 2 +- src/CMakeLists.txt | 1 + src/cmake/plumedCMakeMacros.cmake | 6 +++--- src/config/CMakeLists.txt | 8 ++++---- 5 files changed, 15 insertions(+), 10 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 2720d37411..40c4f4a43b 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -38,9 +38,13 @@ jobs: - name: Install run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - + - name: set up environment for tests - run: source ${{github.workspace}}/build/src/sourceme.sh + #run: source ${{github.workspace}}/build/src/sourceme.sh + run: | + echo "${{github.workspace}}/install/bin/" >> $GITHUB_PATH + echo "PLUMED_ROOT=${{github.workspace}}/install/lib/plumed" >> $GITHUB_ENV + #- env: PLUMED_ROOT - name: Test working-directory: regtest diff --git a/CMakeLists.txt b/CMakeLists.txt index 1e05ec9020..4c18b3bdad 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -18,7 +18,7 @@ set(PLUMED_VERSION_PATCH 0) #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes #set(CMAKE_SKIP_INSTALL_RULES YES) -option(risk_accepted "CMake is experimental use at your own risk" OFF) +option(risk_accepted "CMake is experimental use at your own risk" ON) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 92179053f9..7e2f3530e2 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -332,6 +332,7 @@ set (TODO [[ print_target_property(config INTERFACE_COMPILE_DEFINITIONS) +print_target_property(cltools COMPILE_DEFINITIONS) print_target_property(config INTERFACE_LINK_LIBRARIES) print_target_property(config INTERFACE_INCLUDE_DIRECTORIES) print_target_property(config INTERFACE_COMPILE_OPTIONS) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 3a25edda03..2237d969e7 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -84,7 +84,7 @@ endfunction(CONFIGSETTINGS) function(print_target_property target_name property) - get_target_property(tempvar ${target_name} ${property}) - message("${target_name} <${property}>: ${tempvar}") - unset(tempvar) + get_target_property(_${property} ${target_name} ${property}) + message("${target_name} <${property}>: ${_${property}}") + unset(_${property}) endfunction(print_target_property) \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 27d6f389aa..962bc45ae5 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -43,10 +43,10 @@ include(CMakePushCheckState) option(enable_mpi "enable search for mpi" ON) if(enable_mpi) find_package(MPI) - if(MPI_CXX_FOUND) - target_link_libraries(config INTERFACE MPI::MPI_CXX) - target_compile_definitions(config INTERFACE __PLUMED_HAS_MPI=1) - endif(MPI_CXX_FOUND) + CONFIGSETTINGS(config MPI_CXX_FOUND + LINK_LIBRARIES MPI::MPI_CXX + COMPILE_DEFINITIONS __PLUMED_HAS_MPI + ) endif(enable_mpi) option(enable_dlopen "enable search for dlopen" ON) From 09a16a0c9ce39e0a4f42b6f536361eba79977156 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 1 Jun 2023 16:13:50 +0200 Subject: [PATCH 086/182] small change in CONFIGSETTINGS --- src/cmake/plumedCMakeMacros.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 2237d969e7..8b22aa4f04 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -63,8 +63,8 @@ function(CONFIGSETTINGS module_name settingFlag) set(multiValueArgs LINK_LIBRARIES COMPILE_DEFINITIONS) cmake_parse_arguments(CONFIGSETTINGS "${options}" "${oneValueArgs}" "${multiValueArgs}" "${ARGN}" ) - if (settingFlag) - target_link_libraries (${module_name} + if (${settingFlag}) + target_link_libraries (${module_name} INTERFACE "${CONFIGSETTINGS_LINK_LIBRARIES}") if(CONFIGSETTINGS_COMPILE_DEFINITIONS) foreach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") @@ -78,7 +78,7 @@ function(CONFIGSETTINGS module_name settingFlag) message(STATUS "cannot enable \"${def}\"") endforeach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") endif() - endif(settingFlag) + endif(${settingFlag}) endfunction(CONFIGSETTINGS) From 4477cd13f44a0f080968c3d6f25f4d71c0cde213 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 1 Jun 2023 17:28:11 +0200 Subject: [PATCH 087/182] added the first step for the config.txt file --- .github/workflows/cmakeAndTest.yml | 7 +++- CMakeLists.txt | 2 +- src/cmake/plumedCMakeMacros.cmake | 2 - src/lib/CMakeLists.txt | 67 +++++++++++++++++++++++++++++- 4 files changed, 73 insertions(+), 5 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 40c4f4a43b..2e7bfb7d6f 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -34,7 +34,7 @@ jobs: - name: Build # Build your program with the given configuration - run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} + run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} --parallel - name: Install run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} @@ -44,6 +44,11 @@ jobs: run: | echo "${{github.workspace}}/install/bin/" >> $GITHUB_PATH echo "PLUMED_ROOT=${{github.workspace}}/install/lib/plumed" >> $GITHUB_ENV + echo "CPATH=${{github.workspace}}/install/include:$CPATH" >> $GITHUB_ENV + echo "INCLUDE=${{github.workspace}}/install/include:$INCLUDE" >> $GITHUB_ENV + echo "LIBRARY_PATH=${{github.workspace}}/install/lib:$LIBRARY_PATH" >> $GITHUB_ENV + echo "LD_LIBRARY_PATH=${{github.workspace}}/install/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV + echo "PYTHONPATH=${{github.workspace}}/install/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV #- env: PLUMED_ROOT - name: Test diff --git a/CMakeLists.txt b/CMakeLists.txt index 4c18b3bdad..1e05ec9020 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -18,7 +18,7 @@ set(PLUMED_VERSION_PATCH 0) #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes #set(CMAKE_SKIP_INSTALL_RULES YES) -option(risk_accepted "CMake is experimental use at your own risk" ON) +option(risk_accepted "CMake is experimental use at your own risk" OFF) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 8b22aa4f04..a5a75334f9 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -81,8 +81,6 @@ function(CONFIGSETTINGS module_name settingFlag) endif(${settingFlag}) endfunction(CONFIGSETTINGS) - - function(print_target_property target_name property) get_target_property(_${property} ${target_name} ${property}) message("${target_name} <${property}>: ${_${property}}") diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 178e2e6f6c..1291b814d7 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -65,4 +65,69 @@ DESTINATION lib/pkgconfig OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ ) -]]) \ No newline at end of file +]]) + +set(listModules) +foreach(dir ${toggabledirs} ${mayBeExternal}) + set (temp "module ${dir} ${module_${dir}} (default-?)") + string(TOLOWER ${temp} temp) + list(APPEND listModules ${temp}) +endforeach(dir ${toggabledirs} ${mayBeExternal}) +foreach(dir core tools lepton blas lapack asmjit) + set (temp "module ${dir} ${module_${dir}} (always)") + string(TOLOWER ${temp} temp) + list(APPEND listModules ${temp}) +endforeach(dir core tools lepton blas lapack asmjit) +list(SORT listModules) + +SET(CONTENTS "") +FOREACH(line IN LISTS listModules) + SET(CONTENTS "${CONTENTS}${line}\n") +ENDFOREACH(line) +#message(${CONTENTS}) +#set(toggabledirs ${dirs}) +#list(REMOVE_ITEM toggabledirs core tools lepton blas lapack asmjit) +if (MPIEXEC_EXECUTABLE) + set (MPIEXEC_EXECUTABLE_name ${MPIEXEC_EXECUTABLE}) +endif() +file(CONFIGURE OUTPUT config.txt + CONTENT [[ +# version strings +# syntax: version short/long/git number +version short @PLUMED_VERSION_SHORT@ +version long @PLUMED_VERSION_LONG@ +version git @PLUMED_VERSION_GIT@ + +# python executable +# syntax: python_bin executable +# empty string means that python has not been configured +python_bin @Python_EXECUTABLE@ + +# command to lauch mpi processes +# syntax: mpiexec command +# empty string means that mpiexec was not chosen at configure time +mpiexec @MPIEXEC_EXECUTABLE_name@ + +# list of 'has' options +# syntax: has name on/of +@PLUMED_HAS@ + +# other defines +# syntax: define name=value +@PLUMED_DEFINES@ + +# list of modules +# syntax: module name on/off (default-on/default-off/always) +@CONTENTS@ + +# Makefile.conf file +# syntax: makefile_conf followed by a single space followed by a line from makefile_conf +]] +) + +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/config.txt +DESTINATION lib/${program_name}/src/config +PERMISSIONS + OWNER_WRITE + OWNER_READ GROUP_READ WORLD_READ +) From 57458b6dc5ae35095a3d1645c024f492ad67aca3 Mon Sep 17 00:00:00 2001 From: Daniele Date: Sat, 3 Jun 2023 09:08:10 +0200 Subject: [PATCH 088/182] Cleaning (?) headers (#941) * removed the actionRegister shortcut from bias * removed the CLTollRegister shortcut from cltools (why that is in core and not in cltools?) * Again removed some shortcuts to actionRegister.h * removed the ActionRegister.h shorcuts * rectified the style changes due to clang-format * now compiles * updated the changelog for developers in the 2.10 --------- Co-authored-by: Daniele Rapetti --- CHANGES/v2.10.md | 2 ++ src/annfunc/ANN.cpp | 2 +- src/bias/ABMD.cpp | 2 +- src/bias/ActionRegister.h | 25 ------------------------- src/bias/BiasValue.cpp | 2 +- src/bias/ExtendedLagrangian.cpp | 2 +- src/bias/External.cpp | 2 +- src/bias/LWalls.cpp | 2 +- src/bias/MetaD.cpp | 2 +- src/bias/MovingRestraint.cpp | 2 +- src/bias/PBMetaD.cpp | 2 +- src/bias/Restraint.cpp | 2 +- src/bias/UWalls.cpp | 2 +- src/cltools/CLToolRegister.h | 25 ------------------------- src/cltools/Completion.cpp | 2 +- src/cltools/Driver.cpp | 2 +- src/cltools/GenExample.cpp | 2 +- src/cltools/GenJson.cpp | 2 +- src/cltools/GenTemplate.cpp | 2 +- src/cltools/Info.cpp | 2 +- src/cltools/Manual.cpp | 2 +- src/cltools/PdbRenumber.cpp | 2 +- src/cltools/SimpleMD.cpp | 2 +- src/cltools/SumHills.cpp | 2 +- src/cltools/kT.cpp | 2 +- src/cltools/pesmd.cpp | 2 +- src/colvar/ActionRegister.h | 25 ------------------------- src/colvar/Angle.cpp | 2 +- src/colvar/Cell.cpp | 2 +- src/colvar/Constant.cpp | 2 +- src/colvar/ContactMap.cpp | 2 +- src/colvar/Coordination.cpp | 2 +- src/colvar/DHEnergy.cpp | 2 +- src/colvar/DRMSD.cpp | 2 +- src/colvar/Dimer.cpp | 2 +- src/colvar/Dipole.cpp | 2 +- src/colvar/Distance.cpp | 2 +- src/colvar/EEFSolv.cpp | 2 +- src/colvar/ERMSD.cpp | 2 +- src/colvar/Energy.cpp | 2 +- src/colvar/ExtraCV.cpp | 2 +- src/colvar/Fake.cpp | 2 +- src/colvar/GHBFIX.cpp | 2 +- src/colvar/Gyration.cpp | 2 +- src/colvar/MultiRMSD.cpp | 2 +- src/colvar/PCARMSD.cpp | 2 +- src/colvar/PathMSDBase.cpp | 2 +- src/colvar/PathMSDBase.h | 2 +- src/colvar/Position.cpp | 2 +- src/colvar/ProjectionOnAxis.cpp | 2 +- src/colvar/Puckering.cpp | 2 +- src/colvar/RMSD.cpp | 2 +- src/colvar/Template.cpp | 2 +- src/colvar/Torsion.cpp | 2 +- src/colvar/Volume.cpp | 2 +- src/drr/drrtool.cpp | 2 +- src/function/ActionRegister.h | 25 ------------------------- src/function/Combine.cpp | 2 +- src/function/Custom.cpp | 2 +- src/function/Ensemble.cpp | 2 +- src/function/FuncPathGeneral.cpp | 2 +- src/function/FuncPathMSD.cpp | 2 +- src/function/FuncSumHills.cpp | 2 +- src/function/LocalEnsemble.cpp | 2 +- src/function/Sort.cpp | 2 +- src/function/Stats.cpp | 2 +- src/function/Target.cpp | 2 +- src/funnel/FPS.cpp | 2 +- src/funnel/Funnel.cpp | 2 +- src/isdb/Caliber.cpp | 2 +- src/isdb/FretEfficiency.cpp | 2 +- src/isdb/Metainference.cpp | 2 +- src/isdb/Rescale.cpp | 2 +- src/isdb/Select.cpp | 2 +- src/mapping/PathTools.cpp | 2 +- src/piv/PIV.cpp | 2 +- src/pytorch/PytorchModel.cpp | 2 +- src/sasa/ActionRegister.h | 23 ----------------------- src/sasa/sasa_HASEL.cpp | 2 +- src/sasa/sasa_LCPO.cpp | 2 +- src/vatom/ActionRegister.h | 25 ------------------------- src/vatom/Center.cpp | 2 +- src/vatom/FixedAtom.cpp | 2 +- src/vatom/Ghost.cpp | 2 +- src/ves/MD_LinearExpansionPES.cpp | 2 +- 85 files changed, 80 insertions(+), 226 deletions(-) delete mode 100644 src/bias/ActionRegister.h delete mode 100644 src/cltools/CLToolRegister.h delete mode 100644 src/colvar/ActionRegister.h delete mode 100644 src/function/ActionRegister.h delete mode 100644 src/sasa/ActionRegister.h delete mode 100644 src/vatom/ActionRegister.h diff --git a/CHANGES/v2.10.md b/CHANGES/v2.10.md index c235faa699..430998292d 100644 --- a/CHANGES/v2.10.md +++ b/CHANGES/v2.10.md @@ -4,3 +4,5 @@ This page contains changes that will end up in 2.10 +- Changes relevant for developers: + - Removed some shortcuts for `ActionRegister.h` (from the modules bias colvar function sasa and vatom) and `CLToolRegister.h` (from the module cltools), now the two headers can only be included with `#include "core/ActionRegister.h"` or `#include "core/CLToolRegister.h"`. \ No newline at end of file diff --git a/src/annfunc/ANN.cpp b/src/annfunc/ANN.cpp index fb192a48fd..4f797d387e 100644 --- a/src/annfunc/ANN.cpp +++ b/src/annfunc/ANN.cpp @@ -22,7 +22,7 @@ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "function/Function.h" -#include "function/ActionRegister.h" +#include "core/ActionRegister.h" #include "cassert" #include diff --git a/src/bias/ABMD.cpp b/src/bias/ABMD.cpp index dd9400ce52..89ceb6f69a 100644 --- a/src/bias/ABMD.cpp +++ b/src/bias/ABMD.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" #include "tools/Random.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include namespace PLMD { diff --git a/src/bias/ActionRegister.h b/src/bias/ActionRegister.h deleted file mode 100644 index ea128efdd5..0000000000 --- a/src/bias/ActionRegister.h +++ /dev/null @@ -1,25 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2023 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_bias_ActionRegister_h -#define __PLUMED_bias_ActionRegister_h -#include "core/ActionRegister.h" -#endif diff --git a/src/bias/BiasValue.cpp b/src/bias/BiasValue.cpp index 161385f6c5..7fa6ca2435 100644 --- a/src/bias/BiasValue.cpp +++ b/src/bias/BiasValue.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace bias { diff --git a/src/bias/ExtendedLagrangian.cpp b/src/bias/ExtendedLagrangian.cpp index caeffa71a0..b8b25ec3a5 100644 --- a/src/bias/ExtendedLagrangian.cpp +++ b/src/bias/ExtendedLagrangian.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Random.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/bias/External.cpp b/src/bias/External.cpp index 436208c10b..ce422c1682 100644 --- a/src/bias/External.cpp +++ b/src/bias/External.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Grid.h" #include "tools/Exception.h" #include "tools/File.h" diff --git a/src/bias/LWalls.cpp b/src/bias/LWalls.cpp index 5e6834234a..b25e84126d 100644 --- a/src/bias/LWalls.cpp +++ b/src/bias/LWalls.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace bias { diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index 0f1e75533e..6444fc27cf 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/ActionSet.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/bias/MovingRestraint.cpp b/src/bias/MovingRestraint.cpp index 5065d2476c..65f8c63791 100644 --- a/src/bias/MovingRestraint.cpp +++ b/src/bias/MovingRestraint.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace bias { diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp index cafe7533e1..d9860d7290 100644 --- a/src/bias/PBMetaD.cpp +++ b/src/bias/PBMetaD.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/ActionSet.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/bias/Restraint.cpp b/src/bias/Restraint.cpp index 4644fa2eae..24546ee94f 100644 --- a/src/bias/Restraint.cpp +++ b/src/bias/Restraint.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace bias { diff --git a/src/bias/UWalls.cpp b/src/bias/UWalls.cpp index 0abc063f9e..4d68ee9d37 100644 --- a/src/bias/UWalls.cpp +++ b/src/bias/UWalls.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace bias { diff --git a/src/cltools/CLToolRegister.h b/src/cltools/CLToolRegister.h deleted file mode 100644 index 2bf9d900fa..0000000000 --- a/src/cltools/CLToolRegister.h +++ /dev/null @@ -1,25 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2023 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_cltools_CLToolRegister_h -#define __PLUMED_cltools_CLToolRegister_h -#include "core/CLToolRegister.h" -#endif diff --git a/src/cltools/Completion.cpp b/src/cltools/Completion.cpp index 40b826330d..92c27bf0a1 100644 --- a/src/cltools/Completion.cpp +++ b/src/cltools/Completion.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include "core/ActionRegister.h" diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp index 4a8251b131..b0ff6e5e0e 100644 --- a/src/cltools/Driver.cpp +++ b/src/cltools/Driver.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "core/PlumedMain.h" #include "core/ActionSet.h" diff --git a/src/cltools/GenExample.cpp b/src/cltools/GenExample.cpp index c660c0b92f..fb4a5d4a9d 100644 --- a/src/cltools/GenExample.cpp +++ b/src/cltools/GenExample.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include "core/ActionRegister.h" diff --git a/src/cltools/GenJson.cpp b/src/cltools/GenJson.cpp index 39d687bd5b..d1542d1f6a 100644 --- a/src/cltools/GenJson.cpp +++ b/src/cltools/GenJson.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include "core/ActionRegister.h" diff --git a/src/cltools/GenTemplate.cpp b/src/cltools/GenTemplate.cpp index adea0a0c7b..c0579ab321 100644 --- a/src/cltools/GenTemplate.cpp +++ b/src/cltools/GenTemplate.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "core/ActionRegister.h" #include diff --git a/src/cltools/Info.cpp b/src/cltools/Info.cpp index 42fd2ff23b..bedb79b140 100644 --- a/src/cltools/Info.cpp +++ b/src/cltools/Info.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include diff --git a/src/cltools/Manual.cpp b/src/cltools/Manual.cpp index 65fe24e596..f6f95c3e7c 100644 --- a/src/cltools/Manual.cpp +++ b/src/cltools/Manual.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include "core/ActionRegister.h" diff --git a/src/cltools/PdbRenumber.cpp b/src/cltools/PdbRenumber.cpp index ba86300a88..33d382a324 100644 --- a/src/cltools/PdbRenumber.cpp +++ b/src/cltools/PdbRenumber.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "core/ActionRegister.h" #include "tools/IFile.h" diff --git a/src/cltools/SimpleMD.cpp b/src/cltools/SimpleMD.cpp index 0aed2de99c..87f63953ed 100644 --- a/src/cltools/SimpleMD.cpp +++ b/src/cltools/SimpleMD.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "core/PlumedMain.h" #include "tools/Vector.h" #include "tools/Random.h" diff --git a/src/cltools/SumHills.cpp b/src/cltools/SumHills.cpp index eb147d67bd..040c52f3fc 100644 --- a/src/cltools/SumHills.cpp +++ b/src/cltools/SumHills.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "core/Action.h" #include "core/ActionRegister.h" diff --git a/src/cltools/kT.cpp b/src/cltools/kT.cpp index be760a9f7c..92bc71f04f 100644 --- a/src/cltools/kT.cpp +++ b/src/cltools/kT.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "config/Config.h" #include "tools/Units.h" diff --git a/src/cltools/pesmd.cpp b/src/cltools/pesmd.cpp index 6842f9be54..10080cf557 100644 --- a/src/cltools/pesmd.cpp +++ b/src/cltools/pesmd.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLTool.h" -#include "CLToolRegister.h" +#include "core/CLToolRegister.h" #include "core/PlumedMain.h" #include "tools/Vector.h" #include "tools/Random.h" diff --git a/src/colvar/ActionRegister.h b/src/colvar/ActionRegister.h deleted file mode 100644 index b7b64761aa..0000000000 --- a/src/colvar/ActionRegister.h +++ /dev/null @@ -1,25 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2023 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_colvar_ActionRegister_h -#define __PLUMED_colvar_ActionRegister_h -#include "core/ActionRegister.h" -#endif diff --git a/src/colvar/Angle.cpp b/src/colvar/Angle.cpp index 97ff219730..341246a773 100644 --- a/src/colvar/Angle.cpp +++ b/src/colvar/Angle.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Angle.h" namespace PLMD { diff --git a/src/colvar/Cell.cpp b/src/colvar/Cell.cpp index c6c447ac7e..83c935f71b 100644 --- a/src/colvar/Cell.cpp +++ b/src/colvar/Cell.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/colvar/Constant.cpp b/src/colvar/Constant.cpp index ea8de35ac3..14482c053f 100644 --- a/src/colvar/Constant.cpp +++ b/src/colvar/Constant.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp index c82075f88f..7e02b60506 100644 --- a/src/colvar/ContactMap.cpp +++ b/src/colvar/ContactMap.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "tools/NeighborList.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/SwitchingFunction.h" namespace PLMD { diff --git a/src/colvar/Coordination.cpp b/src/colvar/Coordination.cpp index 146f799292..508cb2337e 100644 --- a/src/colvar/Coordination.cpp +++ b/src/colvar/Coordination.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CoordinationBase.h" #include "tools/SwitchingFunction.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/colvar/DHEnergy.cpp b/src/colvar/DHEnergy.cpp index fe67cea498..6d702e5873 100644 --- a/src/colvar/DHEnergy.cpp +++ b/src/colvar/DHEnergy.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CoordinationBase.h" #include "tools/SwitchingFunction.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp index b869fea912..7e49787683 100644 --- a/src/colvar/DRMSD.cpp +++ b/src/colvar/DRMSD.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "reference/DRMSD.h" #include "reference/MetricRegister.h" diff --git a/src/colvar/Dimer.cpp b/src/colvar/Dimer.cpp index 36818daafb..ae44af4b86 100644 --- a/src/colvar/Dimer.cpp +++ b/src/colvar/Dimer.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" namespace PLMD { diff --git a/src/colvar/Dipole.cpp b/src/colvar/Dipole.cpp index 5e985e3c5b..077162de17 100644 --- a/src/colvar/Dipole.cpp +++ b/src/colvar/Dipole.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/colvar/Distance.cpp b/src/colvar/Distance.cpp index bf901435f9..da7e28b37c 100644 --- a/src/colvar/Distance.cpp +++ b/src/colvar/Distance.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Pbc.h" namespace PLMD { diff --git a/src/colvar/EEFSolv.cpp b/src/colvar/EEFSolv.cpp index 7cf1a1e07e..cf22f6df6e 100644 --- a/src/colvar/EEFSolv.cpp +++ b/src/colvar/EEFSolv.cpp @@ -23,7 +23,7 @@ /* This class was originally written by Thomas Loehr */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/ActionSet.h" #include "core/PlumedMain.h" #include "core/GenericMolInfo.h" diff --git a/src/colvar/ERMSD.cpp b/src/colvar/ERMSD.cpp index 5ce858b23c..ebb654d3fc 100644 --- a/src/colvar/ERMSD.cpp +++ b/src/colvar/ERMSD.cpp @@ -27,7 +27,7 @@ #include "Colvar.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "tools/ERMSD.h" #include "core/Atoms.h" diff --git a/src/colvar/Energy.cpp b/src/colvar/Energy.cpp index e3f6a49132..2265dd346d 100644 --- a/src/colvar/Energy.cpp +++ b/src/colvar/Energy.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/colvar/ExtraCV.cpp b/src/colvar/ExtraCV.cpp index 4313772722..618d6791ac 100644 --- a/src/colvar/ExtraCV.cpp +++ b/src/colvar/ExtraCV.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/colvar/Fake.cpp b/src/colvar/Fake.cpp index df42695fb7..334267908c 100644 --- a/src/colvar/Fake.cpp +++ b/src/colvar/Fake.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/colvar/GHBFIX.cpp b/src/colvar/GHBFIX.cpp index a8fea5304f..77938c295d 100644 --- a/src/colvar/GHBFIX.cpp +++ b/src/colvar/GHBFIX.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CoordinationBase.h" #include "tools/SwitchingFunction.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" #include "tools/IFile.h" diff --git a/src/colvar/Gyration.cpp b/src/colvar/Gyration.cpp index a18aa1a90f..e1054d86c0 100644 --- a/src/colvar/Gyration.cpp +++ b/src/colvar/Gyration.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" namespace PLMD { diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp index 24e94eb5e6..527f91c40f 100644 --- a/src/colvar/MultiRMSD.cpp +++ b/src/colvar/MultiRMSD.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "reference/MultiDomainRMSD.h" #include "reference/MetricRegister.h" diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp index d350966fc1..ce6d40a32a 100644 --- a/src/colvar/PCARMSD.cpp +++ b/src/colvar/PCARMSD.cpp @@ -22,7 +22,7 @@ #include "Colvar.h" #include "core/Atoms.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "tools/RMSD.h" #include "tools/Tools.h" diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index 013874eabb..0f403d9001 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "PathMSDBase.h" #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" #include "tools/PDB.h" diff --git a/src/colvar/PathMSDBase.h b/src/colvar/PathMSDBase.h index bf6486af81..e8312b6014 100644 --- a/src/colvar/PathMSDBase.h +++ b/src/colvar/PathMSDBase.h @@ -23,7 +23,7 @@ #define __PLUMED_colvar_PathMSDBase_h #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "tools/RMSD.h" diff --git a/src/colvar/Position.cpp b/src/colvar/Position.cpp index 9739f704c1..1c7448539a 100644 --- a/src/colvar/Position.cpp +++ b/src/colvar/Position.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Pbc.h" namespace PLMD { diff --git a/src/colvar/ProjectionOnAxis.cpp b/src/colvar/ProjectionOnAxis.cpp index 705d18c8a8..a0cb02df99 100644 --- a/src/colvar/ProjectionOnAxis.cpp +++ b/src/colvar/ProjectionOnAxis.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Angle.h" namespace PLMD { diff --git a/src/colvar/Puckering.cpp b/src/colvar/Puckering.cpp index 58ee4cf955..08be02dc0e 100644 --- a/src/colvar/Puckering.cpp +++ b/src/colvar/Puckering.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Torsion.h" namespace PLMD { diff --git a/src/colvar/RMSD.cpp b/src/colvar/RMSD.cpp index 5aa710a5d4..210d81047e 100644 --- a/src/colvar/RMSD.cpp +++ b/src/colvar/RMSD.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "core/PlumedMain.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "reference/RMSDBase.h" #include "reference/MetricRegister.h" diff --git a/src/colvar/Template.cpp b/src/colvar/Template.cpp index 67210fbcf6..f162df9642 100644 --- a/src/colvar/Template.cpp +++ b/src/colvar/Template.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/colvar/Torsion.cpp b/src/colvar/Torsion.cpp index 955c5eb5ae..8ff93c67a6 100644 --- a/src/colvar/Torsion.cpp +++ b/src/colvar/Torsion.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Torsion.h" namespace PLMD { diff --git a/src/colvar/Volume.cpp b/src/colvar/Volume.cpp index 9da5e497ac..60f8b93c07 100644 --- a/src/colvar/Volume.cpp +++ b/src/colvar/Volume.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace colvar { diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp index 62c574dcd3..101590c89a 100644 --- a/src/drr/drrtool.cpp +++ b/src/drr/drrtool.cpp @@ -17,7 +17,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #ifdef __PLUMED_HAS_BOOST_SERIALIZATION #include "cltools/CLTool.h" -#include "cltools/CLToolRegister.h" +#include "core/CLToolRegister.h" #include "config/Config.h" #include "core/ActionRegister.h" #include "DRR.h" diff --git a/src/function/ActionRegister.h b/src/function/ActionRegister.h deleted file mode 100644 index 5d108e16d0..0000000000 --- a/src/function/ActionRegister.h +++ /dev/null @@ -1,25 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2023 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_function_ActionRegister_h -#define __PLUMED_function_ActionRegister_h -#include "core/ActionRegister.h" -#endif diff --git a/src/function/Combine.cpp b/src/function/Combine.cpp index f0cb547907..4d7f8bfa29 100644 --- a/src/function/Combine.cpp +++ b/src/function/Combine.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace function { diff --git a/src/function/Custom.cpp b/src/function/Custom.cpp index d6ec8ba108..d3b0070852 100644 --- a/src/function/Custom.cpp +++ b/src/function/Custom.cpp @@ -19,7 +19,7 @@ You should have received a copy of the GNU Lesser General Public License along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "Function.h" #include "lepton/Lepton.h" diff --git a/src/function/Ensemble.cpp b/src/function/Ensemble.cpp index 3f3089ad40..6be10458b2 100644 --- a/src/function/Ensemble.cpp +++ b/src/function/Ensemble.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" diff --git a/src/function/FuncPathGeneral.cpp b/src/function/FuncPathGeneral.cpp index 778f86c135..8052752022 100644 --- a/src/function/FuncPathGeneral.cpp +++ b/src/function/FuncPathGeneral.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/IFile.h" #include diff --git a/src/function/FuncPathMSD.cpp b/src/function/FuncPathMSD.cpp index 901fd1d869..e5aec34ac8 100644 --- a/src/function/FuncPathMSD.cpp +++ b/src/function/FuncPathMSD.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace function { diff --git a/src/function/FuncSumHills.cpp b/src/function/FuncSumHills.cpp index bbc567cead..17042d35fc 100644 --- a/src/function/FuncSumHills.cpp +++ b/src/function/FuncSumHills.cpp @@ -19,7 +19,7 @@ You should have received a copy of the GNU Lesser General Public License along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "Function.h" #include "tools/Exception.h" #include "tools/Communicator.h" diff --git a/src/function/LocalEnsemble.cpp b/src/function/LocalEnsemble.cpp index 2aa79547c6..905c7255d3 100644 --- a/src/function/LocalEnsemble.cpp +++ b/src/function/LocalEnsemble.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/OpenMP.h" namespace PLMD { diff --git a/src/function/Sort.cpp b/src/function/Sort.cpp index ca92ff2ec6..608c9de716 100644 --- a/src/function/Sort.cpp +++ b/src/function/Sort.cpp @@ -19,7 +19,7 @@ You should have received a copy of the GNU Lesser General Public License along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "Function.h" namespace PLMD { diff --git a/src/function/Stats.cpp b/src/function/Stats.cpp index 11dc0f2fa3..ae2f5c78b8 100644 --- a/src/function/Stats.cpp +++ b/src/function/Stats.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" namespace PLMD { namespace function { diff --git a/src/function/Target.cpp b/src/function/Target.cpp index 7d5985f18b..7e6953b422 100644 --- a/src/function/Target.cpp +++ b/src/function/Target.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/PDB.h" #include "reference/MetricRegister.h" #include "reference/ArgumentOnlyDistance.h" diff --git a/src/funnel/FPS.cpp b/src/funnel/FPS.cpp index 90c93e1606..29e6c649a7 100644 --- a/src/funnel/FPS.cpp +++ b/src/funnel/FPS.cpp @@ -7,7 +7,7 @@ Users are free to download, adapt and use the code as long as it is not for commercial purposes. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "colvar/Colvar.h" -#include "colvar/ActionRegister.h" +#include "core/ActionRegister.h" #include #include #include diff --git a/src/funnel/Funnel.cpp b/src/funnel/Funnel.cpp index bb696f88a3..7a9c83b851 100644 --- a/src/funnel/Funnel.cpp +++ b/src/funnel/Funnel.cpp @@ -7,7 +7,7 @@ Users are free to download, adapt and use the code as long as it is not for commercial purposes. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "bias/Bias.h" -#include "bias/ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Grid.h" #include "tools/Exception.h" #include "tools/File.h" diff --git a/src/isdb/Caliber.cpp b/src/isdb/Caliber.cpp index e6e78c3331..412f2d435c 100644 --- a/src/isdb/Caliber.cpp +++ b/src/isdb/Caliber.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "bias/Bias.h" -#include "bias/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/Atoms.h" #include "core/PlumedMain.h" #include diff --git a/src/isdb/FretEfficiency.cpp b/src/isdb/FretEfficiency.cpp index 19c24ca2a5..068b52d529 100644 --- a/src/isdb/FretEfficiency.cpp +++ b/src/isdb/FretEfficiency.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "colvar/Colvar.h" -#include "colvar/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "tools/Pbc.h" diff --git a/src/isdb/Metainference.cpp b/src/isdb/Metainference.cpp index c9b81317d8..0278abaaea 100644 --- a/src/isdb/Metainference.cpp +++ b/src/isdb/Metainference.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "bias/Bias.h" -#include "bias/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" #include "core/Value.h" diff --git a/src/isdb/Rescale.cpp b/src/isdb/Rescale.cpp index e0bfb09c7c..b05ccd23cc 100644 --- a/src/isdb/Rescale.cpp +++ b/src/isdb/Rescale.cpp @@ -23,7 +23,7 @@ */ #include "bias/Bias.h" -#include "bias/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" #include "core/Value.h" diff --git a/src/isdb/Select.cpp b/src/isdb/Select.cpp index 28ead4ce92..a2a466a917 100644 --- a/src/isdb/Select.cpp +++ b/src/isdb/Select.cpp @@ -23,7 +23,7 @@ */ #include "function/Function.h" -#include "function/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" namespace PLMD { diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp index 9fb98d2547..0cf4a0922b 100644 --- a/src/mapping/PathTools.cpp +++ b/src/mapping/PathTools.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "cltools/CLTool.h" -#include "cltools/CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Tools.h" #include "tools/Pbc.h" #include "core/Value.h" diff --git a/src/piv/PIV.cpp b/src/piv/PIV.cpp index 8476f201e9..8c00aaf41f 100644 --- a/src/piv/PIV.cpp +++ b/src/piv/PIV.cpp @@ -15,7 +15,7 @@ You should have received a copy of the GNU Lesser General Public License along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "colvar/Colvar.h" -#include "colvar/ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/ActionWithVirtualAtom.h" #include "tools/NeighborList.h" diff --git a/src/pytorch/PytorchModel.cpp b/src/pytorch/PytorchModel.cpp index 2245ffffe3..ae5861a0bb 100644 --- a/src/pytorch/PytorchModel.cpp +++ b/src/pytorch/PytorchModel.cpp @@ -23,7 +23,7 @@ along with plumed. If not, see . #include "core/PlumedMain.h" #include "function/Function.h" -#include "function/ActionRegister.h" +#include "core/ActionRegister.h" #include #include diff --git a/src/sasa/ActionRegister.h b/src/sasa/ActionRegister.h deleted file mode 100644 index 86da034c3b..0000000000 --- a/src/sasa/ActionRegister.h +++ /dev/null @@ -1,23 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -Copyright (c) 2021, Andrea Arsiccio - -This software is provided 'as-is', without any express or implied -warranty. In no event will the authors be held liable for any damages -arising from the use of this software. - -Permission is granted to anyone to use this software for any purpose, -including commercial applications, and to alter it and redistribute it -freely, subject to the following restrictions: - -1. The origin of this software must not be misrepresented; you must not - claim that you wrote the original software. If you use this software - in a product, an acknowledgment in the product documentation would be - appreciated but is not required. -2. Altered source versions must be plainly marked as such, and must not be - misrepresented as being the original software. -3. This notice may not be removed or altered from any source distribution. -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_sasa_ActionRegister_h -#define __PLUMED_sasa_ActionRegister_h -#include "core/ActionRegister.h" -#endif diff --git a/src/sasa/sasa_HASEL.cpp b/src/sasa/sasa_HASEL.cpp index 3d421f9b08..325793ea2f 100644 --- a/src/sasa/sasa_HASEL.cpp +++ b/src/sasa/sasa_HASEL.cpp @@ -19,7 +19,7 @@ freely, subject to the following restrictions: +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Sasa.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/GenericMolInfo.h" #include "core/ActionSet.h" diff --git a/src/sasa/sasa_LCPO.cpp b/src/sasa/sasa_LCPO.cpp index 0d5bf5d08c..5d4ae03b9c 100755 --- a/src/sasa/sasa_LCPO.cpp +++ b/src/sasa/sasa_LCPO.cpp @@ -19,7 +19,7 @@ freely, subject to the following restrictions: +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Sasa.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/GenericMolInfo.h" #include "core/ActionSet.h" diff --git a/src/vatom/ActionRegister.h b/src/vatom/ActionRegister.h deleted file mode 100644 index 3d761e4465..0000000000 --- a/src/vatom/ActionRegister.h +++ /dev/null @@ -1,25 +0,0 @@ -/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Copyright (c) 2012-2023 The plumed team - (see the PEOPLE file at the root of the distribution for a list of names) - - See http://www.plumed.org for more information. - - This file is part of plumed, version 2. - - plumed is free software: you can redistribute it and/or modify - it under the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - plumed is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - You should have received a copy of the GNU Lesser General Public License - along with plumed. If not, see . -+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ -#ifndef __PLUMED_vatom_ActionRegister_h -#define __PLUMED_vatom_ActionRegister_h -#include "core/ActionRegister.h" -#endif diff --git a/src/vatom/Center.cpp b/src/vatom/Center.cpp index 461f92eb66..3ac5faf534 100644 --- a/src/vatom/Center.cpp +++ b/src/vatom/Center.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithVirtualAtom.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "core/PlumedMain.h" #include "core/Atoms.h" #include diff --git a/src/vatom/FixedAtom.cpp b/src/vatom/FixedAtom.cpp index f97ebe3cd7..1eca36cbab 100644 --- a/src/vatom/FixedAtom.cpp +++ b/src/vatom/FixedAtom.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithVirtualAtom.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Vector.h" #include "tools/Exception.h" diff --git a/src/vatom/Ghost.cpp b/src/vatom/Ghost.cpp index d5a9252e0a..db52f24ac4 100644 --- a/src/vatom/Ghost.cpp +++ b/src/vatom/Ghost.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithVirtualAtom.h" -#include "ActionRegister.h" +#include "core/ActionRegister.h" #include "tools/Vector.h" #include "tools/Exception.h" diff --git a/src/ves/MD_LinearExpansionPES.cpp b/src/ves/MD_LinearExpansionPES.cpp index 302ec631f7..6ad3068b65 100644 --- a/src/ves/MD_LinearExpansionPES.cpp +++ b/src/ves/MD_LinearExpansionPES.cpp @@ -27,7 +27,7 @@ #include "GridProjWeights.h" #include "cltools/CLTool.h" -#include "cltools/CLToolRegister.h" +#include "core/CLToolRegister.h" #include "tools/Vector.h" #include "tools/Random.h" #include "tools/Grid.h" From c9af4374a0acecf2bbaedf8347172bfdfe013936 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 8 Jun 2023 16:29:23 +0200 Subject: [PATCH 089/182] more standard and controllable directory install choiche --- CMakeLists.txt | 4 +++- fortran/CMakeLists.txt | 2 +- scripts/CMakeLists.txt | 6 +++--- src/CMakeLists.txt | 7 ++++--- src/colvar/CMakeLists.txt | 2 +- src/config/CMakeLists.txt | 8 +++++--- src/lib/CMakeLists.txt | 8 ++++---- src/main/CMakeLists.txt | 2 +- vim/CMakeLists.txt | 2 +- 9 files changed, 23 insertions(+), 18 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 1e05ec9020..4ac8a40e5f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -22,7 +22,9 @@ option(risk_accepted "CMake is experimental use at your own risk" OFF) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) +set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) +#set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) add_subdirectory(src) add_subdirectory(scripts) @@ -30,4 +32,4 @@ add_subdirectory(fortran) #add_subdirectory(vim) install(DIRECTORY patches - DESTINATION lib/${program_name}) + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) diff --git a/fortran/CMakeLists.txt b/fortran/CMakeLists.txt index 14f547378d..7da53c633f 100644 --- a/fortran/CMakeLists.txt +++ b/fortran/CMakeLists.txt @@ -1,5 +1,5 @@ install( FILES plumed_f08.f90 plumed.f90 - DESTINATION lib/${program_name}/fortran + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/fortran PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index d2ac10a9e4..72d0fd4d72 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -10,7 +10,7 @@ vim2html.sh Message(AUTHOR_WARNING "the scripts are configured only with the \"Install\" configuration") foreach(script ${SCRIPTS}) install(FILES ${script} - DESTINATION lib/${program_name}/scripts + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/scripts PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ @@ -26,7 +26,7 @@ foreach(script ${SCRIPTS}) CONTENT [[#! /usr/bin/env bash echo 'NOTE: shell only version, useful when plumed is cross compiled' >&2 export PLUMED_IS_INSTALLED=yes -export PLUMED_ROOT="${PLUMED_ROOT-@CMAKE_INSTALL_PREFIX@/lib/@program_name@}" +export PLUMED_ROOT="${PLUMED_ROOT-@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@}" export PLUMED_INCLUDEDIR="${PLUMED_INCLUDEDIR-@CMAKE_INSTALL_PREFIX@/include}" export PLUMED_HTMLDIR="${PLUMED_HTMLDIR=@CMAKE_INSTALL_PREFIX@/share/doc/plumed}" export PLUMED_PROGRAM_NAME="${PLUMED_PROGRAM_NAME-@program_name@}" @@ -37,7 +37,7 @@ source "${PLUMED_ROOT}/scripts/@script@" ) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${adaptedScript} - DESTINATION lib/${program_name} + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name} PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 7e2f3530e2..050694810e 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -3,8 +3,9 @@ cmake_minimum_required(VERSION 3.20.2) project(Plumed2 LANGUAGES C CXX) set (CMAKE_CXX_STANDARD 11) - +set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) + set(CMAKE_BUILD_TYPE "Release" CACHE STRING "") set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) #some settingsvalues @@ -268,8 +269,8 @@ target_link_libraries(archiveplumedKernel PUBLIC #add_library(libplumedStatic OBJECT ${KernelTargets}) #target_link_libraries(libplumedStatic INTERFACE ${modulesForKernel}) install (TARGETS archiveplumedKernel sharedplumedKernel - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/lib - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} + LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} ) add_subdirectory(main) diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index c8c4fb2d7f..5591eacc43 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -43,4 +43,4 @@ DEPENDS #this installs the Template.cpp example colvar install(FILES Template.cpp - DESTINATION lib/${program_name}/src/colvar) \ No newline at end of file + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/src/colvar) \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 962bc45ae5..4b8e89406b 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -8,9 +8,11 @@ set(plumed_install_flag ON) if(plumed_install_flag) set(ISINSTALLED "true") #must go to /lib/plumed - set(PLUMED_ROOT ${CMAKE_INSTALL_PREFIX}/lib/${program_name}) - set (htmldir ${CMAKE_INSTALL_PREFIX}/share/doc/${program_name}) - set (includedir ${CMAKE_INSTALL_PREFIX}/include) + set(PLUMED_ROOT ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/${program_name}) + #CMAKE_INSTALL_DATAROOTDIR defaults to "share" + #set (htmldir ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_DOCDIR}) + set (htmldir ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) + set (includedir ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR}) set (program_name ${program_name}) set (libdir ${libdir}) configure_file(Config.inc.in ConfigInstall.inc) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 1291b814d7..2fc018d08e 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -4,7 +4,7 @@ set(_SOEXT_ ${SOEXT}) set(_program_name_ ${program_name}) -set(_libdir_ ${CMAKE_INSTALL_PREFIX}/lib) +set(_libdir_ ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}) set(_bindir_ ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR}) set(_includedir_ ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR}) if(enable_absolute_soname) @@ -15,7 +15,7 @@ endif(enable_absolute_soname) set(exec_prefix ${CMAKE_INSTALL_PREFIX}) configure_file(modulefile.in modulefile @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/modulefile -DESTINATION lib/${program_name} +DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name} PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ @@ -60,7 +60,7 @@ install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${program_name}.pc ${CMAKE_CURRENT_BINARY_DIR}/${program_name}Internals.pc ${CMAKE_CURRENT_BINARY_DIR}/${program_name}Wrapper.pc -DESTINATION lib/pkgconfig +DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ @@ -126,7 +126,7 @@ mpiexec @MPIEXEC_EXECUTABLE_name@ ) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/config.txt -DESTINATION lib/${program_name}/src/config +DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/src/config PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 419300a9a4..9f7722ac5e 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -44,7 +44,7 @@ DESTINATION ${CMAKE_INSTALL_BINDIR}) install (TARGETS plumed_bin_runtime RUNTIME -DESTINATION lib/${program_name}) +DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) #consider adding install manifest: #install(CODE "string(REPLACE \";\" \"\\n\" MY_CMAKE_INSTALL_MANIFEST_CONTENT \"\$\{CMAKE_INSTALL_MANIFEST_FILES\}\")\n\ diff --git a/vim/CMakeLists.txt b/vim/CMakeLists.txt index 4749ca806e..38251aa1e9 100644 --- a/vim/CMakeLists.txt +++ b/vim/CMakeLists.txt @@ -1,3 +1,3 @@ install(FILES scripts.vim - DESTINATION lib/plumed/vim) \ No newline at end of file + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/vim) \ No newline at end of file From 9f30554bbdf9e76b99337e449ae33b5c8429f5bd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 8 Jun 2023 16:57:35 +0200 Subject: [PATCH 090/182] getting the bases for configuring Plumed.inc --- src/lib/CMakeLists.txt | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 2fc018d08e..58e266a663 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -131,3 +131,25 @@ PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ ) + +file(CONFIGURE OUTPUT Plumed.inc + CONTENT [[ +PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" $(LIBS) $(LDFLAGS) +PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) +PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" $(LIBS) $(LDFLAGS) +PLUMED_RUNTIME_DEPENDENCIES= "" +PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" +PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" +PLUMED_FORTRAN= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed.f90" +PLUMED_FORTRAN08= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed_f08.f90" +]] +) +#the optionals are +#ifdef AR_CR +# @echo "PLUMED_RUNTIME_LOAD= \"$(libdir)/lib$(program_name)Wrapper.a\" $(LIBS) $(LDFLAGS)" > $@ +#endif +#ifeq ($(make_static_archive),yes) +# @echo "PLUMED_STATIC_LOAD= \"$(libdir)/lib$(program_name).a\" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS)" >> $@ +# @echo "PLUMED_STATIC_DEPENDENCIES= \"$(libdir)/lib$(program_name).a\"" >> $@ +#endif + \ No newline at end of file From 07b3874d2e313644adaf8ce0bb91c3bf45916db2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 9 Jun 2023 15:16:48 +0200 Subject: [PATCH 091/182] starting to prepare the pc config and the .inc files --- src/CMakeLists.txt | 72 ++++++++++++++++++++++++++++--- src/blas/CMakeLists.txt | 23 +++++++--- src/cmake/plumedCMakeMacros.cmake | 12 ++++-- src/config/CMakeLists.txt | 10 ++++- src/lapack/CMakeLists.txt | 7 ++- src/lib/CMakeLists.txt | 49 +++++++++++++++------ src/main/CMakeLists.txt | 2 + 7 files changed, 141 insertions(+), 34 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 050694810e..2138248715 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -4,6 +4,7 @@ project(Plumed2 LANGUAGES C CXX) set (CMAKE_CXX_STANDARD 11) set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") + include(GNUInstallDirs) set(CMAKE_BUILD_TYPE "Release" CACHE STRING "") @@ -29,6 +30,9 @@ set(modulesForKernel "") ################################################################################ #Setting up global options ################################################################################ +#these are needed to help in reconstruct the pkgconfigs +set(PLUMED_LD_FLAGS "") +set(PLUMED_LIBS "") #this may be deactivated when we want to copile something more static set(CMAKE_POSITION_INDEPENDENT_CODE ON) # --enable-basic-warnings enable basic warnings, default: yes @@ -331,9 +335,65 @@ set (TODO [[ ]]) - -print_target_property(config INTERFACE_COMPILE_DEFINITIONS) -print_target_property(cltools COMPILE_DEFINITIONS) -print_target_property(config INTERFACE_LINK_LIBRARIES) -print_target_property(config INTERFACE_INCLUDE_DIRECTORIES) -print_target_property(config INTERFACE_COMPILE_OPTIONS) + + +set( + CMAKE_ECHO_LINK_EXECUTABLE + " -E echo \"Flags: \"" + " -E echo \"LinkFlags: \"" + "echo \"LinkLibraries: \" > " +) +set(CMAKE_ECHO_STANDARD_LIBRARIES ${CMAKE_CXX_STANDARD_LIBRARIES}) +set(CMAKE_ECHO_FLAGS ${CMAKE_CXX_FLAGS}) +set(CMAKE_ECHO_LINK_FLAGS ${CMAKE_CXX_LINK_FLAGS}) +set(CMAKE_ECHO_IMPLICIT_LINK_DIRECTORIES ${CMAKE_CXX_IMPLICIT_LINK_DIRECTORIES}) + +set(CMAKE_ECHO_COMPILE_OBJECT +" -E echo \"\" >> ") + +file(WRITE null.echo "") + + + + +#add_executable(LinkLine "") +foreach(linkelper Shared Static Runtime) +add_executable(Link${linkelper} + null.echo +) + +set_target_properties( + Link${linkelper} + PROPERTIES + LINKER_LANGUAGE ECHO + SUFFIX ".txt" +) +add_custom_command( + TARGET Link${linkelper} + POST_BUILD + # COMMAND ${CMAKE_COMMAND} -E copy $ PackageCfg/$ + COMMAND ${CMAKE_COMMAND} -E echo $ PackageCfg/$ +) +endforeach(linkelper ) + +target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) +target_link_libraries(LinkStatic archiveplumedKernel PlumedStaticWrapper) +target_link_libraries(LinkRuntime PlumedDynamicWrapper) + +print_target_property(cltools COMPILE_DEFINITIONS) + +foreach(opt STATIC_LIBRARY_OPTIONS + INTERFACE_LINK_OPTIONS LINK_OPTIONS + INTERFACE_LINK_FLAGS LINK_FLAGS + INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS + INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS + INTERFACE_LINK_LIBRARIES LINK_LIBRARIES + INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES + ) +print_target_property(blas "${opt}" ) +endforeach() + +message("PLUMED_LD_FLAGS: ${PLUMED_LIBS}") +message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") +#LIST(REMOVE_DUPLICATES PLUMED_LD_FLAGS) +#message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 104e133b70..d0a6a716a8 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -25,26 +25,30 @@ if (${externalLib}_FOUND) target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_EXTERNAL_BLAS=1) - include(CheckSourceCompiles) + include(CheckCXXSourceCompiles) #From the manual:The check is only performed once, with the result cached in #the variable named by . Every subsequent CMake run will re-use #this cached value rather than performing the check again, even if the # changes. In order to force the check to be re-evaluated, the #variable named by must be manually removed from the cache. - set(CMAKE_REQUIRED_LIBRARIES "BLAS::BLAS") - check_source_compiles(CXX + set(CMAKE_REQUIRED_LIBRARIES BLAS::BLAS) + check_cxx_source_compiles( [[extern "C" + void srotg_(double*,double*,double*,double*); int main(void) { double a,b,c,s; srotg_(&a,&b,&c,&s); - }]] + } + ]] UnderscodeBlas) - check_source_compiles(CXX + check_cxx_source_compiles( [[extern "C" + void srotg(double*,double*,double*,double*); int main(void) { double a,b,c,s; srotg(&a,&b,&c,&s); - }]] + } + ]] noUnderscodeBlas ) unset(CMAKE_REQUIRED_LIBRARIES) @@ -62,11 +66,16 @@ if (${externalLib}_FOUND) target_link_libraries(${module_name} PUBLIC ${externalLib}::${externalLib}) + list(APPEND PLUMED_LIBS ${BLAS_LIBRARIES}) + list(APPEND PLUMED_LD_FLAGS ${BLAS_LINKER_FLAGS}) + else() set(${externalLib}_FOUND OFF) endif (${externalLib}_FOUND) -set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) +set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) +set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) +set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) # print_target_property(${module_name} COMPILE_DEFINITIONS) # print_target_property(${module_name} INTERFACE_COMPILE_DEFINITIONS) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index a5a75334f9..4a0b5d676e 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -82,7 +82,11 @@ function(CONFIGSETTINGS module_name settingFlag) endfunction(CONFIGSETTINGS) function(print_target_property target_name property) - get_target_property(_${property} ${target_name} ${property}) - message("${target_name} <${property}>: ${_${property}}") - unset(_${property}) -endfunction(print_target_property) \ No newline at end of file + get_target_property(my${property} ${target_name} ${property}) + if (my${property}) + message("-- ${target_name} <${property}>: ${my${property}}") + else() + message("-- ${target_name} <${property}>:") + endif() + unset(my${property}) +endfunction(print_target_property) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 4b8e89406b..a0555f3a78 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -53,11 +53,16 @@ endif(enable_mpi) option(enable_dlopen "enable search for dlopen" ON) if(enable_dlopen) - if(CMAKE_DL_LIBS) + if(CMAKE_DL_LIBS ) CONFIGSETTINGS(config CMAKE_DL_LIBS LINK_LIBRARIES "${CMAKE_DL_LIBS}" COMPILE_DEFINITIONS __PLUMED_HAS_DLOPEN ) + if(CMAKE_DL_LIBS STREQUAL "dl") + list(APPEND PLUMED_LIBS -ldl) + else() + list(APPEND PLUMED_LIBS ${CMAKE_DL_LIBS}) + endif() endif(CMAKE_DL_LIBS) endif(enable_dlopen) @@ -358,3 +363,6 @@ install (TARGETS Config DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/config ) #print_target_property(ConfigInstall INCLUDE_DIRECTORIES) + +set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) +set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 0fa2a73dc8..2e0703c2ed 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -26,15 +26,18 @@ if (${externalLib}_FOUND) target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_EXTERNAL_LAPACK=1) - target_compile_options(${module_name} PRIVATE ${BLAS_LINKER_FLAGS}) + target_compile_options(${module_name} PRIVATE ${LAPACK_LINKER_FLAGS}) target_link_libraries(${module_name} PUBLIC ${externalLib}::${externalLib}) + list(APPEND PLUMED_LIBS ${LAPACK_LIBRARIES}) + list(APPEND PLUMED_LD_FLAGS ${LAPACK_LINKER_FLAGS}) else() set(${externalLib}_FOUND OFF) endif (${externalLib}_FOUND) set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) - +set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) +set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) # print_target_property(${module_name} COMPILE_DEFINITIONS) # print_target_property(${module_name} INTERFACE_COMPILE_DEFINITIONS) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 58e266a663..a85a16c2e9 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -132,24 +132,45 @@ PERMISSIONS OWNER_READ GROUP_READ WORLD_READ ) -file(CONFIGURE OUTPUT Plumed.inc - CONTENT [[ +#$(LIBS) and $(LDFLAGS) are not so easy to get without using strange tricks +set (Plumed_inc "") +set (Plumed_inc_runtime [[ PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" $(LIBS) $(LDFLAGS) -PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) -PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" $(LIBS) $(LDFLAGS) PLUMED_RUNTIME_DEPENDENCIES= "" +]]) +set (Plumed_inc_static [[ +PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" +]]) +set (Plumed_inc_shared [[ +PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" $(LIBS) $(LDFLAGS) PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" +]]) +set (Plumed_inc_fortran [[ PLUMED_FORTRAN= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed.f90" PLUMED_FORTRAN08= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed_f08.f90" -]] +]]) +### +###TODO: the toggle for the runtime plumed +### +if (ON) + string (APPEND Plumed_inc ${Plumed_inc_runtime}) +endif() +### +###TODO: the toggle for the static plumed +### +if (ON) +string (APPEND Plumed_inc ${Plumed_inc_static}) +endif() +string (APPEND Plumed_inc ${Plumed_inc_shared} ${Plumed_inc_fortran}) + +file(CONFIGURE OUTPUT Plumed.inc + CONTENT ${Plumed_inc} ) -#the optionals are -#ifdef AR_CR -# @echo "PLUMED_RUNTIME_LOAD= \"$(libdir)/lib$(program_name)Wrapper.a\" $(LIBS) $(LDFLAGS)" > $@ -#endif -#ifeq ($(make_static_archive),yes) -# @echo "PLUMED_STATIC_LOAD= \"$(libdir)/lib$(program_name).a\" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS)" >> $@ -# @echo "PLUMED_STATIC_DEPENDENCIES= \"$(libdir)/lib$(program_name).a\"" >> $@ -#endif - \ No newline at end of file +foreach(type runtime shared static) + set (Plumed_inc "") + string (APPEND Plumed_inc ${Plumed_inc_${type}} ${Plumed_inc_fortran}) + file(CONFIGURE OUTPUT Plumed.inc.${type} + CONTENT ${Plumed_inc} + ) +endforeach(type runtime shared static) diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 9f7722ac5e..3164015f46 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -13,6 +13,7 @@ set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} ) target_include_directories(plumed_bin PRIVATE ${PLUMED_SRC}) + #statically linked plumed #$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) add_executable(plumed_bin_static main.cpp) #$(OBJ_MAIN) @@ -26,6 +27,7 @@ set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static ) target_include_directories(plumed_bin_static PRIVATE ${PLUMED_SRC}) + #runtime linked plumed #$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) add_executable(plumed_bin_runtime main.cpp) From 9aa94d484364870ea14049c98b7e2694c3778732 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 21 Jun 2023 18:52:58 +0200 Subject: [PATCH 092/182] trying to make the *.inc look like the originals --- src/CMakeLists.txt | 1 + src/blas/CMakeLists.txt | 4 ++-- src/config/CMakeLists.txt | 4 ++++ src/lapack/CMakeLists.txt | 4 ++-- src/lib/CMakeLists.txt | 6 +++--- 5 files changed, 12 insertions(+), 7 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2138248715..e71db6c124 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -33,6 +33,7 @@ set(modulesForKernel "") #these are needed to help in reconstruct the pkgconfigs set(PLUMED_LD_FLAGS "") set(PLUMED_LIBS "") +set(PLUMED_DYNAMIC_LIBS "") #this may be deactivated when we want to copile something more static set(CMAKE_POSITION_INDEPENDENT_CODE ON) # --enable-basic-warnings enable basic warnings, default: yes diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index d0a6a716a8..6311dfa6d1 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -66,7 +66,7 @@ if (${externalLib}_FOUND) target_link_libraries(${module_name} PUBLIC ${externalLib}::${externalLib}) - list(APPEND PLUMED_LIBS ${BLAS_LIBRARIES}) + list(APPEND PLUMED_DYNAMIC_LIBS ${BLAS_LIBRARIES}) list(APPEND PLUMED_LD_FLAGS ${BLAS_LINKER_FLAGS}) else() @@ -75,7 +75,7 @@ endif (${externalLib}_FOUND) set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) -set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) +set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) # print_target_property(${module_name} COMPILE_DEFINITIONS) # print_target_property(${module_name} INTERFACE_COMPILE_DEFINITIONS) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index a0555f3a78..14e7a842ae 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -107,6 +107,7 @@ if(enable_zlib) LINK_LIBRARIES ZLIB::ZLIB COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB ) + list(APPEND PLUMED_DYNAMIC_LIBS ${ZLIB_LIBRARY_RELEASE}) endif(enable_zlib) option(enable_gsl "enable search for gsl" ON) @@ -116,6 +117,7 @@ if(enable_gsl) LINK_LIBRARIES GSL::gsl GSL::gslcblas COMPILE_DEFINITIONS __PLUMED_HAS_GSL ) + list(APPEND PLUMED_DYNAMIC_LIBS ${GSL_LDFLAGS}) endif(enable_gsl) option(enable_fftw "enable search for fftw3" ON) @@ -127,6 +129,7 @@ if(enable_fftw) LINK_LIBRARIES PkgConfig::FFTW COMPILE_DEFINITIONS __PLUMED_HAS_FFTW ) + list(APPEND PLUMED_DYNAMIC_LIBS ${FFTW_LDFLAGS}) endif(enable_fftw) # --enable-cregex enable search for C regular expression, default: yes @@ -366,3 +369,4 @@ install (TARGETS Config set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) +set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 2e0703c2ed..971c10f0cd 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -30,14 +30,14 @@ if (${externalLib}_FOUND) target_link_libraries(${module_name} PUBLIC ${externalLib}::${externalLib}) - list(APPEND PLUMED_LIBS ${LAPACK_LIBRARIES}) + list(APPEND PLUMED_DYNAMIC_LIBS ${LAPACK_LIBRARIES}) list(APPEND PLUMED_LD_FLAGS ${LAPACK_LINKER_FLAGS}) else() set(${externalLib}_FOUND OFF) endif (${externalLib}_FOUND) set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) -set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) +set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) # print_target_property(${module_name} COMPILE_DEFINITIONS) # print_target_property(${module_name} INTERFACE_COMPILE_DEFINITIONS) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index a85a16c2e9..733bed24f6 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -135,15 +135,15 @@ PERMISSIONS #$(LIBS) and $(LDFLAGS) are not so easy to get without using strange tricks set (Plumed_inc "") set (Plumed_inc_runtime [[ -PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" $(LIBS) $(LDFLAGS) +PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" @PLUMED_LIBS@ $(LDFLAGS) PLUMED_RUNTIME_DEPENDENCIES= "" ]]) set (Plumed_inc_static [[ -PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) +PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" @PLUMED_LIBS@ @PLUMED_DYNAMIC_LIBS@ $(LDFLAGS) PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" ]]) set (Plumed_inc_shared [[ -PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" $(LIBS) $(LDFLAGS) +PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" @PLUMED_LIBS@ $(LDFLAGS) PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" ]]) set (Plumed_inc_fortran [[ From da23ca4a34a6590fd83b88640ec1b2d531e76814 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 22 Jun 2023 15:52:19 +0200 Subject: [PATCH 093/182] added enable_libsearch and a easier control over some libraries --- src/CMakeLists.txt | 14 ++-- src/cmake/plumedCMakeMacros.cmake | 6 +- src/config/CMakeLists.txt | 105 +++++++++++++++++++++--------- src/lib/CMakeLists.txt | 11 +++- 4 files changed, 96 insertions(+), 40 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e71db6c124..dbc8a2eb81 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -30,11 +30,14 @@ set(modulesForKernel "") ################################################################################ #Setting up global options ################################################################################ -#these are needed to help in reconstruct the pkgconfigs +#these are needed to help in reconstruct the pkgconfigs and the *.inc like in +#the original Makefile set(PLUMED_LD_FLAGS "") set(PLUMED_LIBS "") set(PLUMED_DYNAMIC_LIBS "") + #this may be deactivated when we want to copile something more static +#This automatically adds the correct equivalent to -fPIC to the compiler set(CMAKE_POSITION_INDEPENDENT_CODE ON) # --enable-basic-warnings enable basic warnings, default: yes option(enable_warnings_basic "enable basic warnings" ON) @@ -138,6 +141,8 @@ if(all_modules) endforeach(dir ${toggabledirs}) endif() +#adding -lstdc++ -lc++ is done automatically by cmake + #options ## options are already done ## --bindir=DIR user executables [EPREFIX/bin] ## --sbindir=DIR system admin executables [EPREFIX/sbin] @@ -186,8 +191,6 @@ endif() # for testing!, default: yes # --enable-loader-path enable use @loader_path to find # libplumedKernel.dylib (OSX only), default: yes -# --enable-bsymbolic enable use -Bsymbolic flag in making shared -# libraries (Linux only), default: yes # --enable-ld-r enable group object files, default: yes # --enable-ar-cr enable use ar to build libplumedWrapper.a, default: # yes @@ -394,7 +397,10 @@ foreach(opt STATIC_LIBRARY_OPTIONS print_target_property(blas "${opt}" ) endforeach() -message("PLUMED_LD_FLAGS: ${PLUMED_LIBS}") +message("PLUMED_LIBS: ${PLUMED_LIBS}") +message("PLUMED_DYNAMIC_LIBS: ${PLUMED_DYNAMIC_LIBS}") message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") +message("CMAKE_SHARED_LINKER_FLAGS: ${CMAKE_SHARED_LINKER_FLAGS}") #LIST(REMOVE_DUPLICATES PLUMED_LD_FLAGS) #message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") + diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 4a0b5d676e..3c96c57966 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -60,7 +60,7 @@ endmacro(ADDMODULETOKERNEL) function(CONFIGSETTINGS module_name settingFlag) set(options "") set(oneValueArgs "") - set(multiValueArgs LINK_LIBRARIES COMPILE_DEFINITIONS) + set(multiValueArgs LINK_LIBRARIES COMPILE_DEFINITIONS PLUMED_DYNAMIC_LIBS) cmake_parse_arguments(CONFIGSETTINGS "${options}" "${oneValueArgs}" "${multiValueArgs}" "${ARGN}" ) if (${settingFlag}) @@ -72,6 +72,10 @@ function(CONFIGSETTINGS module_name settingFlag) INTERFACE "${def}=1") endforeach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") endif() + if(CONFIGSETTINGS_PLUMED_DYNAMIC_LIBS) + list(APPEND PLUMED_DYNAMIC_LIBS ${CONFIGSETTINGS_PLUMED_DYNAMIC_LIBS}) + set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) + endif() else() if(CONFIGSETTINGS_COMPILE_DEFINITIONS) foreach(def "${CONFIGSETTINGS_COMPILE_DEFINITIONS}") diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 14e7a842ae..3d839682dc 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -39,6 +39,7 @@ add_library(config INTERFACE) ################################################################################ find_package(PkgConfig REQUIRED) include(CheckSourceCompiles) +include(CheckSourceRuns) include(CheckCXXSymbolExists) include(CMakePushCheckState) # --enable-mpi enable search for mpi, default: yes @@ -87,28 +88,17 @@ if(enable_rtld_default) ) endif(enable_rtld_default) - -# --disable-openmp do not use OpenMP -option(enable_openmp "enable search for openmp" ON) -if(enable_openmp) - find_package(OpenMP) - CONFIGSETTINGS(config OpenMP_CXX_FOUND - LINK_LIBRARIES OpenMP::OpenMP_CXX - ) - #if(OpenMP_CXX_FOUND) - # target_link_libraries(config INTERFACE OpenMP::OpenMP_CXX) - #endif(OpenMP_CXX_FOUND) -endif(enable_openmp) - -option(enable_zlib "enable search for zlib" ON) -if(enable_zlib) - find_package(ZLIB) - CONFIGSETTINGS(config ZLIB_FOUND - LINK_LIBRARIES ZLIB::ZLIB - COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB +option(enable_fftw "enable search for fftw3" ON) +if(enable_fftw) + #consider to make this more elegant: see lammps or eigen or use + # https://github.com/egpbos/findFFTW + pkg_search_module(FFTW fftw3 IMPORTED_TARGET) + CONFIGSETTINGS(config FFTW_FOUND + LINK_LIBRARIES PkgConfig::FFTW + COMPILE_DEFINITIONS __PLUMED_HAS_FFTW + PLUMED_DYNAMIC_LIBS ${FFTW_LDFLAGS} ) - list(APPEND PLUMED_DYNAMIC_LIBS ${ZLIB_LIBRARY_RELEASE}) -endif(enable_zlib) +endif(enable_fftw) option(enable_gsl "enable search for gsl" ON) if(enable_gsl) @@ -116,21 +106,19 @@ if(enable_gsl) CONFIGSETTINGS(config GSL_FOUND LINK_LIBRARIES GSL::gsl GSL::gslcblas COMPILE_DEFINITIONS __PLUMED_HAS_GSL + PLUMED_DYNAMIC_LIBS ${GSL_LDFLAGS} ) - list(APPEND PLUMED_DYNAMIC_LIBS ${GSL_LDFLAGS}) endif(enable_gsl) -option(enable_fftw "enable search for fftw3" ON) -if(enable_fftw) - #consider to make this more elegant: see lammps or eigen or use - # https://github.com/egpbos/findFFTW - pkg_search_module(FFTW fftw3 IMPORTED_TARGET) - CONFIGSETTINGS(config FFTW_FOUND - LINK_LIBRARIES PkgConfig::FFTW - COMPILE_DEFINITIONS __PLUMED_HAS_FFTW +option(enable_zlib "enable search for zlib" ON) +if(enable_zlib) + find_package(ZLIB) + CONFIGSETTINGS(config ZLIB_FOUND + LINK_LIBRARIES ZLIB::ZLIB + COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB + PLUMED_DYNAMIC_LIBS ${ZLIB_LIBRARY_RELEASE} ) - list(APPEND PLUMED_DYNAMIC_LIBS ${FFTW_LDFLAGS}) -endif(enable_fftw) +endif(enable_zlib) # --enable-cregex enable search for C regular expression, default: yes option(enable_cregex "enable search for C regular expression" ON) @@ -325,6 +313,39 @@ option(enable_absolute_soname OFF) ############################################################################## +option(enable_bsymbolic "enable the flag -Wl,-Bsymbolic at link time" ON) +if(enable_bsymbolic) + set(BsymbolicFLAGS "-Wl,-Bsymbolic") + list(APPEND CMAKE_REQUIRED_LIBRARIES ${BsymbolicFLAGS}) + check_source_compiles(CXX + [=[ + int main () + { + return 0; + } + ]=] + HAVE_BSYMBOLIC + ) + list(REMOVE_ITEM CMAKE_REQUIRED_LIBRARIES ${BsymbolicFLAGS}) + if (HAVE_BSYMBOLIC) + set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} ${BsymbolicFLAGS}") + list(APPEND PLUMED_DYNAMIC_LIBS ${BsymbolicFLAGS}) + else() + message(WARNING "${BsymbolicFLAGS} cannot be enabled in the compiler") + endif(HAVE_BSYMBOLIC) +endif(enable_bsymbolic) +# --disable-openmp do not use OpenMP +option(enable_openmp "enable search for openmp" ON) +if(enable_openmp) + find_package(OpenMP) + CONFIGSETTINGS(config OpenMP_CXX_FOUND + LINK_LIBRARIES OpenMP::OpenMP_CXX + PLUMED_DYNAMIC_LIBS ${OpenMP_CXX_FLAGS} + ) + #if(OpenMP_CXX_FOUND) + # target_link_libraries(config INTERFACE OpenMP::OpenMP_CXX) + #endif(OpenMP_CXX_FOUND) +endif(enable_openmp) ################################################################################ # compilers # ################################################################################ @@ -367,6 +388,26 @@ install (TARGETS Config ) #print_target_property(ConfigInstall INCLUDE_DIRECTORIES) +#adding -lstdc++ -lc++ is done automatically by cmake +#this is set up to replicate the behaviour of creating +#in the original make, for the various Plumed.inc +# --enable-libsearch enable search for libraries, default: yes +option(enable_libsearch "enable search for libraries" ON) +if(enable_libsearch) + foreach(testlib "-lstdc++" "-lc++" "-lmpi_cxx") + check_source_runs(C +"#include +void f(){} +int main(void) { f(); return 0; }" + HAVE_${testlib}) + if (HAVE_${testlib}) + list(APPEND PLUMED_DYNAMIC_LIBS ${testlib}) + break() + endif (HAVE_${testlib}) + endforeach(testlib) +endif(enable_libsearch) + set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) +set(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} PARENT_SCOPE) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 733bed24f6..22b7e5102a 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -132,18 +132,23 @@ PERMISSIONS OWNER_READ GROUP_READ WORLD_READ ) +#the list are not modi +list(JOIN PLUMED_LIBS " " PLUMED_LIBS) +list(JOIN PLUMED_DYNAMIC_LIBS " " PLUMED_DYNAMIC_LIBS) +list(JOIN PLUMED_DYNAMIC_LIBS " " PLUMED_DYNAMIC_LIBS) + #$(LIBS) and $(LDFLAGS) are not so easy to get without using strange tricks set (Plumed_inc "") set (Plumed_inc_runtime [[ -PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" @PLUMED_LIBS@ $(LDFLAGS) +PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ PLUMED_RUNTIME_DEPENDENCIES= "" ]]) set (Plumed_inc_static [[ -PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" @PLUMED_LIBS@ @PLUMED_DYNAMIC_LIBS@ $(LDFLAGS) +PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" @PLUMED_LIBS@ @PLUMED_DYNAMIC_LIBS@ @PLUMED_LD_FLAGS@ PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" ]]) set (Plumed_inc_shared [[ -PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" @PLUMED_LIBS@ $(LDFLAGS) +PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" ]]) set (Plumed_inc_fortran [[ From f0d3dec64fe8cd5a3991c3b54a2cdb93748f4bd5 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 22 Jun 2023 16:29:45 +0200 Subject: [PATCH 094/182] the various plumed.inc looks like the ondes from automake --- src/CMakeLists.txt | 3 ++- src/config/CMakeLists.txt | 5 +++++ src/lib/CMakeLists.txt | 36 ++++++++++++++++++++++++------------ 3 files changed, 31 insertions(+), 13 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index dbc8a2eb81..05e7b33906 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -38,7 +38,8 @@ set(PLUMED_DYNAMIC_LIBS "") #this may be deactivated when we want to copile something more static #This automatically adds the correct equivalent to -fPIC to the compiler -set(CMAKE_POSITION_INDEPENDENT_CODE ON) +option(CMAKE_POSITION_INDEPENDENT_CODE "set the flags for position independent code" ON) +option(CMAKE_ENABLE_EXPORTS "Set the -rdynamic equivalent for your compiler" ON) # --enable-basic-warnings enable basic warnings, default: yes option(enable_warnings_basic "enable basic warnings" ON) if(enable_warnings_basic) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 3d839682dc..760e23fe7f 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -402,11 +402,16 @@ int main(void) { f(); return 0; }" HAVE_${testlib}) if (HAVE_${testlib}) list(APPEND PLUMED_DYNAMIC_LIBS ${testlib}) + #adds only the first c++ main library break() endif (HAVE_${testlib}) endforeach(testlib) endif(enable_libsearch) +if(CMAKE_ENABLE_EXPORTS) + #this is maybe a bit too crude + list(APPEND PLUMED_DYNAMIC_LIBS -rdynamic) +endif(CMAKE_ENABLE_EXPORTS) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_LIBS ${PLUMED_LIBS} PARENT_SCOPE) set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 22b7e5102a..33e5a2f65f 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -132,28 +132,40 @@ PERMISSIONS OWNER_READ GROUP_READ WORLD_READ ) -#the list are not modi -list(JOIN PLUMED_LIBS " " PLUMED_LIBS) -list(JOIN PLUMED_DYNAMIC_LIBS " " PLUMED_DYNAMIC_LIBS) -list(JOIN PLUMED_DYNAMIC_LIBS " " PLUMED_DYNAMIC_LIBS) - +#the list are not modified in the parent scope +foreach(v PLUMED_LIBS PLUMED_DYNAMIC_LIBS) + set(t "") + foreach(s ${${v}}) + string(REGEX REPLACE ".*lib" "-l" tt ${s}) + string(REGEX REPLACE "(\.so$|\.a$)" "" tt ${tt}) + list(APPEND t ${tt}) + endforeach() + #list(SORT t) + list(JOIN t " " ${v}) + +endforeach(v ) + +#list(JOIN PLUMED_LIBS " " PLUMED_LIBS) +#list(JOIN PLUMED_DYNAMIC_LIBS " " PLUMED_DYNAMIC_LIBS) +list(JOIN PLUMED_LD_FLAGS " " PLUMED_LD_FLAGS) +file(REAL_PATH ${CMAKE_INSTALL_PREFIX} CMAKE_INSTALL_PATH) #$(LIBS) and $(LDFLAGS) are not so easy to get without using strange tricks set (Plumed_inc "") set (Plumed_inc_runtime [[ -PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ +PLUMED_RUNTIME_LOAD= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@Wrapper.a" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ PLUMED_RUNTIME_DEPENDENCIES= "" ]]) set (Plumed_inc_static [[ -PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" @PLUMED_LIBS@ @PLUMED_DYNAMIC_LIBS@ @PLUMED_LD_FLAGS@ -PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" +PLUMED_STATIC_LOAD= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" @PLUMED_LIBS@ @PLUMED_DYNAMIC_LIBS@ @PLUMED_LD_FLAGS@ +PLUMED_STATIC_DEPENDENCIES= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.a" ]]) set (Plumed_inc_shared [[ -PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ -PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" +PLUMED_SHARED_LOAD= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" @PLUMED_LIBS@ @PLUMED_LD_FLAGS@ +PLUMED_SHARED_DEPENDENCIES= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/lib@program_name@.@SOEXT@" ]]) set (Plumed_inc_fortran [[ -PLUMED_FORTRAN= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed.f90" -PLUMED_FORTRAN08= "@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed_f08.f90" +PLUMED_FORTRAN= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed.f90" +PLUMED_FORTRAN08= "@CMAKE_INSTALL_PATH@/@CMAKE_INSTALL_LIBDIR@/@program_name@/fortran/plumed_f08.f90" ]]) ### ###TODO: the toggle for the runtime plumed From b172675bf7085e14eacad9190ecb0a16cc6eabe6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 22 Jun 2023 17:29:18 +0200 Subject: [PATCH 095/182] completing configure.txt --- src/CMakeLists.txt | 3 ++- src/lib/CMakeLists.txt | 38 ++++++++++++++++++++++++++++++++++++-- 2 files changed, 38 insertions(+), 3 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 05e7b33906..5c890524ef 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -122,7 +122,8 @@ set(mayBeExternal blas lapack molfile) list(REMOVE_ITEM dirs main ${utildirs} ${execDirs} ${mayBeExternal}) #this is needed for making "all_modules" work set(toggabledirs ${dirs}) -list(REMOVE_ITEM toggabledirs core tools lepton blas lapack asmjit) +set(alwaysOnDirs core tools lepton blas lapack asmjit) +list(REMOVE_ITEM ${alwaysOnDirs}) foreach(dir ${execDirs}) add_subdirectory(${dir}) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 33e5a2f65f..2b439cbfa7 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -68,17 +68,50 @@ DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig ]]) set(listModules) +set(PLUMED_HAS) +set(PLUMED_HAS_wip) +macro(CHECKHASDEFINES module) + message("CHECKHASDEFINES ${module}") + if(TARGET ${module}) + get_target_property(module_has ${module} COMPILE_DEFINITIONS) + foreach(def ${module_has}) + string(REGEX MATCH "__PLUMED_HAS_[A-Z_]*" t ${def}) + list(APPEND PLUMED_HAS_wip ${t}) + endforeach() + get_target_property(module_has ${module} INTERFACE_COMPILE_DEFINITIONS) + foreach(def ${module_has}) + string(REGEX MATCH "__PLUMED_HAS_[A-Z_]*" t ${def}) + list(APPEND PLUMED_HAS_wip ${t}) + endforeach() + endif(TARGET ${module}) +endmacro(CHECKHASDEFINES) + foreach(dir ${toggabledirs} ${mayBeExternal}) set (temp "module ${dir} ${module_${dir}} (default-?)") string(TOLOWER ${temp} temp) list(APPEND listModules ${temp}) + CHECKHASDEFINES(${dir}) endforeach(dir ${toggabledirs} ${mayBeExternal}) -foreach(dir core tools lepton blas lapack asmjit) +foreach(dir ${alwaysOnDirs}) set (temp "module ${dir} ${module_${dir}} (always)") string(TOLOWER ${temp} temp) list(APPEND listModules ${temp}) -endforeach(dir core tools lepton blas lapack asmjit) + get_target_property(module_has ${dir} COMPILE_DEFINITIONS) + CHECKHASDEFINES(${dir}) +endforeach(dir ${alwaysOnDirs}) +CHECKHASDEFINES(config) list(SORT listModules) +list(REMOVE_DUPLICATES PLUMED_HAS_wip) + +message(${PLUMED_HAS_wip}) + +foreach(t ${PLUMED_HAS_wip}) + string(REGEX REPLACE "__PLUMED_HAS_" "" t ${t}) + string(TOLOWER ${t} t) + LIST(APPEND PLUMED_HAS "has ${t} on") +endforeach(t ${PLUMED_HAS_wip}) +list(SORT PLUMED_HAS) +list(JOIN PLUMED_HAS "\n" PLUMED_HAS) SET(CONTENTS "") FOREACH(line IN LISTS listModules) @@ -110,6 +143,7 @@ mpiexec @MPIEXEC_EXECUTABLE_name@ # list of 'has' options # syntax: has name on/of +# if option xx is on then plumed has been compiled with -D__PLUMED_HAS_XX @PLUMED_HAS@ # other defines From 40fcffab826b481f3623b4b59b1f4534bd9f1a12 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 22 Jun 2023 18:27:26 +0200 Subject: [PATCH 096/182] set up the default status for the modules --- src/CMakeLists.txt | 5 ++- src/adjmat/CMakeLists.txt | 1 + src/analysis/CMakeLists.txt | 1 + src/annfunc/CMakeLists.txt | 1 + src/asmjit/CMakeLists.txt | 3 +- src/bias/CMakeLists.txt | 1 + src/blas/CMakeLists.txt | 1 + src/cltools/CMakeLists.txt | 3 +- src/colvar/CMakeLists.txt | 3 +- src/core/CMakeLists.txt | 1 + src/crystallization/CMakeLists.txt | 1 + src/dimred/CMakeLists.txt | 1 + src/drr/CMakeLists.txt | 1 + src/eds/CMakeLists.txt | 1 + src/fisst/CMakeLists.txt | 1 + src/function/CMakeLists.txt | 1 + src/funnel/CMakeLists.txt | 1 + src/generic/CMakeLists.txt | 1 + src/gridtools/CMakeLists.txt | 1 + src/isdb/CMakeLists.txt | 1 + src/lapack/CMakeLists.txt | 1 + src/lepton/CMakeLists.txt | 1 + src/lib/CMakeLists.txt | 58 ++++++++++++++++++++++----- src/logmfd/CMakeLists.txt | 1 + src/manyrestraints/CMakeLists.txt | 1 + src/mapping/CMakeLists.txt | 1 + src/maze/CMakeLists.txt | 1 + src/membranefusion/CMakeLists.txt | 1 + src/molfile/CMakeLists.txt | 3 +- src/multicolvar/CMakeLists.txt | 1 + src/opes/CMakeLists.txt | 1 + src/pamm/CMakeLists.txt | 1 + src/piv/CMakeLists.txt | 1 + src/pytorch/CMakeLists.txt | 1 + src/reference/CMakeLists.txt | 1 + src/s2cm/CMakeLists.txt | 1 + src/sasa/CMakeLists.txt | 1 + src/secondarystructure/CMakeLists.txt | 1 + src/setup/CMakeLists.txt | 1 + src/tools/CMakeLists.txt | 1 + src/vatom/CMakeLists.txt | 1 + src/ves/CMakeLists.txt | 1 + src/vesselbase/CMakeLists.txt | 1 + src/xdrfile/CMakeLists.txt | 1 + 44 files changed, 97 insertions(+), 16 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 5c890524ef..f72f53383b 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -122,8 +122,11 @@ set(mayBeExternal blas lapack molfile) list(REMOVE_ITEM dirs main ${utildirs} ${execDirs} ${mayBeExternal}) #this is needed for making "all_modules" work set(toggabledirs ${dirs}) +set(mayBeExternal_toggable ${mayBeExternal}) set(alwaysOnDirs core tools lepton blas lapack asmjit) -list(REMOVE_ITEM ${alwaysOnDirs}) + +list(REMOVE_ITEM toggabledirs ${alwaysOnDirs}) +list(REMOVE_ITEM mayBeExternal_toggable ${alwaysOnDirs}) foreach(dir ${execDirs}) add_subdirectory(${dir}) diff --git a/src/adjmat/CMakeLists.txt b/src/adjmat/CMakeLists.txt index 7004c4b744..5ab26acbd5 100644 --- a/src/adjmat/CMakeLists.txt +++ b/src/adjmat/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "adjmat") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/analysis/CMakeLists.txt b/src/analysis/CMakeLists.txt index 5b18c002b6..7c19d02245 100644 --- a/src/analysis/CMakeLists.txt +++ b/src/analysis/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "analysis") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/annfunc/CMakeLists.txt b/src/annfunc/CMakeLists.txt index 544a810336..e7a21b1066 100644 --- a/src/annfunc/CMakeLists.txt +++ b/src/annfunc/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "annfunc") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index 369b6469f3..6d4e7420cd 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "asmjit") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} @@ -61,4 +62,4 @@ DEPENDS if(module_${module_name} ) target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_ASMJIT=1) -endif() \ No newline at end of file +endif() diff --git a/src/bias/CMakeLists.txt b/src/bias/CMakeLists.txt index 813c092295..a545ddaf1e 100644 --- a/src/bias/CMakeLists.txt +++ b/src/bias/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "bias") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 6311dfa6d1..35757b6058 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "blas") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") diff --git a/src/cltools/CMakeLists.txt b/src/cltools/CMakeLists.txt index b8886d5716..78b96c7c35 100644 --- a/src/cltools/CMakeLists.txt +++ b/src/cltools/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "cltools") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} @@ -56,4 +57,4 @@ add_custom_command(OUTPUT completion.xxd ) #message("scripts ${script_deps} ${PLUMED_SCRIPTS}") -#message("patches ${patches_deps} ${PLUMED_PATCHES}") \ No newline at end of file +#message("patches ${patches_deps} ${PLUMED_PATCHES}") diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index 5591eacc43..57ce2fd5a5 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "colvar") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} @@ -43,4 +44,4 @@ DEPENDS #this installs the Template.cpp example colvar install(FILES Template.cpp - DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/src/colvar) \ No newline at end of file + DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/src/colvar) diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt index 1b83a4255b..2b657c058b 100644 --- a/src/core/CMakeLists.txt +++ b/src/core/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "core") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} diff --git a/src/crystallization/CMakeLists.txt b/src/crystallization/CMakeLists.txt index b3a247c6a2..413cc1417e 100644 --- a/src/crystallization/CMakeLists.txt +++ b/src/crystallization/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "crystallization") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/dimred/CMakeLists.txt b/src/dimred/CMakeLists.txt index 5e9c39d8e9..cbab102dc2 100644 --- a/src/dimred/CMakeLists.txt +++ b/src/dimred/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "dimred") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/drr/CMakeLists.txt b/src/drr/CMakeLists.txt index eff57d5ff8..cded3e49ce 100644 --- a/src/drr/CMakeLists.txt +++ b/src/drr/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "drr") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/eds/CMakeLists.txt b/src/eds/CMakeLists.txt index 3f169a1ed6..69508650c7 100644 --- a/src/eds/CMakeLists.txt +++ b/src/eds/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "eds") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/fisst/CMakeLists.txt b/src/fisst/CMakeLists.txt index 59b493d87e..e54df538fa 100644 --- a/src/fisst/CMakeLists.txt +++ b/src/fisst/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "fisst") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/function/CMakeLists.txt b/src/function/CMakeLists.txt index 323b3c62e7..c47ef74e62 100644 --- a/src/function/CMakeLists.txt +++ b/src/function/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "function") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/funnel/CMakeLists.txt b/src/funnel/CMakeLists.txt index c270c79389..a70658ea2c 100644 --- a/src/funnel/CMakeLists.txt +++ b/src/funnel/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "funnel") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/generic/CMakeLists.txt b/src/generic/CMakeLists.txt index d0373365ad..75cfb9bb75 100644 --- a/src/generic/CMakeLists.txt +++ b/src/generic/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "generic") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/gridtools/CMakeLists.txt b/src/gridtools/CMakeLists.txt index 8b5ee65463..5a59e3d7df 100644 --- a/src/gridtools/CMakeLists.txt +++ b/src/gridtools/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "gridtools") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/isdb/CMakeLists.txt b/src/isdb/CMakeLists.txt index 26086b0165..d32e8bb137 100644 --- a/src/isdb/CMakeLists.txt +++ b/src/isdb/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "isdb") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 971c10f0cd..58cfa0854c 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "lapack") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") diff --git a/src/lepton/CMakeLists.txt b/src/lepton/CMakeLists.txt index 09c037f645..953755b8e4 100644 --- a/src/lepton/CMakeLists.txt +++ b/src/lepton/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "lepton") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 2b439cbfa7..d57cde4c91 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -70,6 +70,33 @@ DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig set(listModules) set(PLUMED_HAS) set(PLUMED_HAS_wip) +#this is a wip, need to be more automated +set(PLUMED_HAS_not +__PLUMED_HAS_ARRAYFIRE_CUDA +__PLUMED_HAS_ARRAYFIRE_OCL +__PLUMED_HAS_ARRAYFIRE +__PLUMED_HAS_ASMJIT +__PLUMED_HAS_BOOST_GRAPH +__PLUMED_HAS_BOOST_SERIALIZATION +__PLUMED_HAS_CHDIR +__PLUMED_HAS_CREGEX +__PLUMED_HAS_DLOPEN +__PLUMED_HAS_EXECINFO +__PLUMED_HAS_EXTERNAL_BLAS +__PLUMED_HAS_EXTERNAL_LAPACK +__PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS +__PLUMED_HAS_FFTW +__PLUMED_HAS_GETCWD +__PLUMED_HAS_GSL +__PLUMED_HAS_LIBTORCH +__PLUMED_HAS_MOLFILE_PLUGINS +__PLUMED_HAS_MPI +__PLUMED_HAS_POPEN +__PLUMED_HAS_PYTHON +__PLUMED_HAS_READDIR_R +__PLUMED_HAS_RTLD_DEFAULT +__PLUMED_HAS_SUBPROCESS +__PLUMED_HAS_ZLIB) macro(CHECKHASDEFINES module) message("CHECKHASDEFINES ${module}") if(TARGET ${module}) @@ -77,39 +104,48 @@ macro(CHECKHASDEFINES module) foreach(def ${module_has}) string(REGEX MATCH "__PLUMED_HAS_[A-Z_]*" t ${def}) list(APPEND PLUMED_HAS_wip ${t}) + list(REMOVE_ITEM PLUMED_HAS_not ${t}) endforeach() get_target_property(module_has ${module} INTERFACE_COMPILE_DEFINITIONS) foreach(def ${module_has}) string(REGEX MATCH "__PLUMED_HAS_[A-Z_]*" t ${def}) list(APPEND PLUMED_HAS_wip ${t}) + list(REMOVE_ITEM PLUMED_HAS_not ${t}) endforeach() endif(TARGET ${module}) endmacro(CHECKHASDEFINES) -foreach(dir ${toggabledirs} ${mayBeExternal}) - set (temp "module ${dir} ${module_${dir}} (default-?)") +foreach(dir ${alwaysOnDirs} ${toggabledirs} ${mayBeExternal}) + if(${module_default_${dir}} STREQUAL "always") + set (default "always") + elseif(${module_default_${dir}}) + set (default "default-on") + else() + set (default "default-off") + endif() + set (temp "module ${dir} ${module_${dir}} (${default})") string(TOLOWER ${temp} temp) list(APPEND listModules ${temp}) CHECKHASDEFINES(${dir}) -endforeach(dir ${toggabledirs} ${mayBeExternal}) -foreach(dir ${alwaysOnDirs}) - set (temp "module ${dir} ${module_${dir}} (always)") - string(TOLOWER ${temp} temp) - list(APPEND listModules ${temp}) - get_target_property(module_has ${dir} COMPILE_DEFINITIONS) - CHECKHASDEFINES(${dir}) -endforeach(dir ${alwaysOnDirs}) +endforeach(dir ${toggabledirs} ${mayBeExternal_toggable}) + CHECKHASDEFINES(config) +list(REMOVE_DUPLICATES listModules) list(SORT listModules) list(REMOVE_DUPLICATES PLUMED_HAS_wip) -message(${PLUMED_HAS_wip}) foreach(t ${PLUMED_HAS_wip}) string(REGEX REPLACE "__PLUMED_HAS_" "" t ${t}) string(TOLOWER ${t} t) LIST(APPEND PLUMED_HAS "has ${t} on") endforeach(t ${PLUMED_HAS_wip}) + +foreach(t ${PLUMED_HAS_not}) + string(REGEX REPLACE "__PLUMED_HAS_" "" t ${t}) + string(TOLOWER ${t} t) + LIST(APPEND PLUMED_HAS "has ${t} off") +endforeach(t ${PLUMED_HAS_wip}) list(SORT PLUMED_HAS) list(JOIN PLUMED_HAS "\n" PLUMED_HAS) diff --git a/src/logmfd/CMakeLists.txt b/src/logmfd/CMakeLists.txt index 15a261fee3..e35e7a375a 100644 --- a/src/logmfd/CMakeLists.txt +++ b/src/logmfd/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "logmfd") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/manyrestraints/CMakeLists.txt b/src/manyrestraints/CMakeLists.txt index d473be6bc6..b3698e5229 100644 --- a/src/manyrestraints/CMakeLists.txt +++ b/src/manyrestraints/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "manyrestraints") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/mapping/CMakeLists.txt b/src/mapping/CMakeLists.txt index 956f30f238..37f938aad0 100644 --- a/src/mapping/CMakeLists.txt +++ b/src/mapping/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "mapping") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/maze/CMakeLists.txt b/src/maze/CMakeLists.txt index 1e455dfcb6..858a5c5c8e 100644 --- a/src/maze/CMakeLists.txt +++ b/src/maze/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "maze") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/membranefusion/CMakeLists.txt b/src/membranefusion/CMakeLists.txt index 58b125d0bc..d2b7450c0e 100644 --- a/src/membranefusion/CMakeLists.txt +++ b/src/membranefusion/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "membranefusion") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/molfile/CMakeLists.txt b/src/molfile/CMakeLists.txt index cdc9a7dd4c..f2ec6f4fae 100644 --- a/src/molfile/CMakeLists.txt +++ b/src/molfile/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "molfile") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src option(useExternal_${module_name} "enable search for external ${module_name}, default OFF" OFF) @@ -44,4 +45,4 @@ foreach(sourcefile ${MY_PROJECT_SOURCES}) endforeach(sourcefile in ${MY_PROJECT_SOURCES}) #this should propagate the compile definition to the main -target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_MOLFILE_PLUGINS=1) \ No newline at end of file +target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_MOLFILE_PLUGINS=1) diff --git a/src/multicolvar/CMakeLists.txt b/src/multicolvar/CMakeLists.txt index 72d5b61637..72478d0454 100644 --- a/src/multicolvar/CMakeLists.txt +++ b/src/multicolvar/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "multicolvar") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/opes/CMakeLists.txt b/src/opes/CMakeLists.txt index 3d3457c2f5..9bdbadafc2 100644 --- a/src/opes/CMakeLists.txt +++ b/src/opes/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "opes") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/pamm/CMakeLists.txt b/src/pamm/CMakeLists.txt index c9e6ebc684..96d4cd40e4 100644 --- a/src/pamm/CMakeLists.txt +++ b/src/pamm/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "pamm") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/piv/CMakeLists.txt b/src/piv/CMakeLists.txt index e8c76b70bc..a19209ede2 100644 --- a/src/piv/CMakeLists.txt +++ b/src/piv/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "piv") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/pytorch/CMakeLists.txt b/src/pytorch/CMakeLists.txt index c44ccc0ae1..bb4bc08329 100644 --- a/src/pytorch/CMakeLists.txt +++ b/src/pytorch/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "pytorch") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/reference/CMakeLists.txt b/src/reference/CMakeLists.txt index 6137ded174..d61612fdc2 100644 --- a/src/reference/CMakeLists.txt +++ b/src/reference/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "reference") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/s2cm/CMakeLists.txt b/src/s2cm/CMakeLists.txt index e8a79be36f..39f59b463f 100644 --- a/src/s2cm/CMakeLists.txt +++ b/src/s2cm/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "s2cm") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/sasa/CMakeLists.txt b/src/sasa/CMakeLists.txt index 500b51b70c..731397c790 100644 --- a/src/sasa/CMakeLists.txt +++ b/src/sasa/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "sasa") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/secondarystructure/CMakeLists.txt b/src/secondarystructure/CMakeLists.txt index 37bbeb3f62..fb0ff5795b 100644 --- a/src/secondarystructure/CMakeLists.txt +++ b/src/secondarystructure/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "secondarystructure") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/setup/CMakeLists.txt b/src/setup/CMakeLists.txt index 853c3ae0aa..12c47ff4d5 100644 --- a/src/setup/CMakeLists.txt +++ b/src/setup/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "setup") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/tools/CMakeLists.txt b/src/tools/CMakeLists.txt index 894d397d71..51d92dfdac 100644 --- a/src/tools/CMakeLists.txt +++ b/src/tools/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "tools") +set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") ADDMODULETOKERNEL(${module_name} diff --git a/src/vatom/CMakeLists.txt b/src/vatom/CMakeLists.txt index 00788543aa..83b5b5deb5 100644 --- a/src/vatom/CMakeLists.txt +++ b/src/vatom/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "vatom") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/ves/CMakeLists.txt b/src/ves/CMakeLists.txt index f21d0310b6..e02b84ef74 100644 --- a/src/ves/CMakeLists.txt +++ b/src/ves/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "ves") +set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" OFF) ADDMODULETOKERNEL(${module_name} diff --git a/src/vesselbase/CMakeLists.txt b/src/vesselbase/CMakeLists.txt index ec9a763417..c1877864f4 100644 --- a/src/vesselbase/CMakeLists.txt +++ b/src/vesselbase/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "vesselbase") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} diff --git a/src/xdrfile/CMakeLists.txt b/src/xdrfile/CMakeLists.txt index c960d84bd0..96e2c0fdc9 100644 --- a/src/xdrfile/CMakeLists.txt +++ b/src/xdrfile/CMakeLists.txt @@ -1,5 +1,6 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "xdrfile") +set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src option(module_${module_name} "activate module ${module_name}" ON) ADDMODULETOKERNEL(${module_name} From 717bd6cf51aec48f5d4e9670e4371646d8d89703 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 22 Jun 2023 18:35:33 +0200 Subject: [PATCH 097/182] small rationalization int the CMakeLists --- src/CMakeLists.txt | 36 ++++++++++++++++++++---------------- src/lib/CMakeLists.txt | 4 ++-- 2 files changed, 22 insertions(+), 18 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index f72f53383b..2f050a78b4 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -112,21 +112,21 @@ include(plumedCMakeMacros) ################################################################################ SUBDIRLIST(alldirs ${CMAKE_CURRENT_SOURCE_DIR})# CACHE INTERNAL FORCE) -set(dirs ${alldirs})# CACHE INTERNAL FORCE) +set(module_dirs ${alldirs})# CACHE INTERNAL FORCE) #directories that do not contain modules set(utildirs lib include maketools cmake) #these are the diretory to compile that do not have a module.type inside set(execDirs config wrapper) #removed main #these are directory with codes that may be external set(mayBeExternal blas lapack molfile) -list(REMOVE_ITEM dirs main ${utildirs} ${execDirs} ${mayBeExternal}) +list(REMOVE_ITEM module_dirs main ${utildirs} ${execDirs} ${mayBeExternal}) #this is needed for making "all_modules" work -set(toggabledirs ${dirs}) -set(mayBeExternal_toggable ${mayBeExternal}) -set(alwaysOnDirs core tools lepton blas lapack asmjit) +#set(toggabledirs ${module_dirs}) +#set(mayBeExternal_toggable ${mayBeExternal}) +#set(alwaysOnDirs core tools lepton blas lapack asmjit) -list(REMOVE_ITEM toggabledirs ${alwaysOnDirs}) -list(REMOVE_ITEM mayBeExternal_toggable ${alwaysOnDirs}) +#list(REMOVE_ITEM toggabledirs ${alwaysOnDirs}) +#list(REMOVE_ITEM mayBeExternal_toggable ${alwaysOnDirs}) foreach(dir ${execDirs}) add_subdirectory(${dir}) @@ -136,14 +136,18 @@ foreach(dir ${mayBeExternal}) add_subdirectory(${dir}) endforeach(dir ${mayBeExternal}) -foreach(dir ${dirs}) +foreach(dir ${module_dirs}) add_subdirectory(${dir}) -endforeach(dir ${dirs}) +endforeach(dir ${module_dirs}) if(all_modules) message("All module will be forced ON") - foreach(dir ${toggabledirs}) - set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) - endforeach(dir ${toggabledirs}) + foreach(dir ${module_dirs}) + if(${module_default_${dir}} STREQUAL "always") + continue() + else() + set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) + endif() + endforeach(dir ${module_dirs}) endif() #adding -lstdc++ -lc++ is done automatically by cmake @@ -215,12 +219,12 @@ endif() ################################################################################ #for debugging purpose -#foreach(dir ${dirs} ${execDirs} ${mayBeExternal}) +#foreach(dir ${module_dirs} ${execDirs} ${mayBeExternal}) # message("${dir}: ${module_${dir}}") -#endforeach(dir ${dirs} ${execDirs} ${mayBeExternal}) +#endforeach(dir ${module_dirs} ${execDirs} ${mayBeExternal}) #check module dependencies -foreach(dir ${dirs} ${mayBeExternal}) +foreach(dir ${module_dirs}) if(${module_${dir}}) set(notFound "") #message("${dir} ${moduleNeeds_${dir}}") @@ -242,7 +246,7 @@ foreach(dir ${dirs} ${mayBeExternal}) endif(notFound) unset(notFound) endif(${module_${dir}}) -endforeach(dir ${dirs}) +endforeach(dir ${module_dirs}) if (${modulesDependenciesProblems}) message(FATAL_ERROR "Problems in module dependencies") endif(${modulesDependenciesProblems}) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index d57cde4c91..3485f0d1ca 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -115,7 +115,7 @@ macro(CHECKHASDEFINES module) endif(TARGET ${module}) endmacro(CHECKHASDEFINES) -foreach(dir ${alwaysOnDirs} ${toggabledirs} ${mayBeExternal}) +foreach(dir ${module_dirs}) if(${module_default_${dir}} STREQUAL "always") set (default "always") elseif(${module_default_${dir}}) @@ -127,7 +127,7 @@ foreach(dir ${alwaysOnDirs} ${toggabledirs} ${mayBeExternal}) string(TOLOWER ${temp} temp) list(APPEND listModules ${temp}) CHECKHASDEFINES(${dir}) -endforeach(dir ${toggabledirs} ${mayBeExternal_toggable}) +endforeach(dir ${module_dirs}) CHECKHASDEFINES(config) list(REMOVE_DUPLICATES listModules) From 5357a010cd03dbdb264b0e8c7ca3b544386b3a78 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 10:36:56 +0200 Subject: [PATCH 098/182] again some more rationalization on the module settings --- src/CMakeLists.txt | 28 ++++++++++++++++++++-------- src/lib/CMakeLists.txt | 12 ++++-------- 2 files changed, 24 insertions(+), 16 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2f050a78b4..5fde9b4642 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -22,7 +22,8 @@ cmake_path (GET PLUMED_SRC PARENT_PATH PLUMED_MAIN_DIR) set (PLUMED_SCRIPTS ${PLUMED_MAIN_DIR}/scripts) set (PLUMED_PATCHES ${PLUMED_MAIN_DIR}/patches) -option(all_modules "Activates all modules, if on ignores the values of module_name when compiling" OFF) +option(all_modules_activate "Activates all modules" OFF) +option(all_modules_default "Revert all module to their default state" OFF) #this is a list of the activated modules that will be included into the kernel set(modulesForKernel "") @@ -119,8 +120,8 @@ set(utildirs lib include maketools cmake) set(execDirs config wrapper) #removed main #these are directory with codes that may be external set(mayBeExternal blas lapack molfile) -list(REMOVE_ITEM module_dirs main ${utildirs} ${execDirs} ${mayBeExternal}) -#this is needed for making "all_modules" work +list(REMOVE_ITEM module_dirs main ${utildirs} ${execDirs}) +#this is needed for making "all_modules_activate" work #set(toggabledirs ${module_dirs}) #set(mayBeExternal_toggable ${mayBeExternal}) #set(alwaysOnDirs core tools lepton blas lapack asmjit) @@ -132,14 +133,10 @@ foreach(dir ${execDirs}) add_subdirectory(${dir}) endforeach(dir ${execDirs}) -foreach(dir ${mayBeExternal}) - add_subdirectory(${dir}) -endforeach(dir ${mayBeExternal}) - foreach(dir ${module_dirs}) add_subdirectory(${dir}) endforeach(dir ${module_dirs}) -if(all_modules) +if(all_modules_activate) message("All module will be forced ON") foreach(dir ${module_dirs}) if(${module_default_${dir}} STREQUAL "always") @@ -148,6 +145,21 @@ if(all_modules) set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) endif() endforeach(dir ${module_dirs}) + #I set up the "autoshutdown" for this option to make it appear in the gui + set(all_modules_activate OFF CACHE BOOL "Activates all modules" FORCE) +endif() + +if(all_modules_default) + message("All module will be forced to their default status") + foreach(dir ${module_dirs}) + if(${module_default_${dir}} STREQUAL "always") + continue() + else() + set(module_${dir} ${module_default_${dir}} CACHE BOOL "activate module ${dir}" FORCE) + endif() + endforeach(dir ${module_dirs}) + #I set up the "autoshutdown" for this option to make it appear in the gui + set(all_modules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) endif() #adding -lstdc++ -lc++ is done automatically by cmake diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 3485f0d1ca..117bc0330e 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -70,7 +70,7 @@ DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig set(listModules) set(PLUMED_HAS) set(PLUMED_HAS_wip) -#this is a wip, need to be more automated +#PLUMED_HAS_not is a wip, need to be more automated set(PLUMED_HAS_not __PLUMED_HAS_ARRAYFIRE_CUDA __PLUMED_HAS_ARRAYFIRE_OCL @@ -149,13 +149,9 @@ endforeach(t ${PLUMED_HAS_wip}) list(SORT PLUMED_HAS) list(JOIN PLUMED_HAS "\n" PLUMED_HAS) -SET(CONTENTS "") -FOREACH(line IN LISTS listModules) - SET(CONTENTS "${CONTENTS}${line}\n") -ENDFOREACH(line) -#message(${CONTENTS}) -#set(toggabledirs ${dirs}) -#list(REMOVE_ITEM toggabledirs core tools lepton blas lapack asmjit) +list(JOIN listModules "\n" CONTENTS) + + if (MPIEXEC_EXECUTABLE) set (MPIEXEC_EXECUTABLE_name ${MPIEXEC_EXECUTABLE}) endif() From 12440c0e959d6a186d7ce8e319ca2777c4031848 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 12:14:48 +0200 Subject: [PATCH 099/182] Simplified module declaration Squashed commit of the following: commit 4914b6a0b1b4487a1d81b88d8b05be668e7339b1 Author: Daniele Rapetti Date: Fri Jun 23 12:04:12 2023 +0200 applied to the modules the new declareModule commit 357813daf0f3d72b31c2bd3056f354bf5ebc5ca4 Author: Daniele Rapetti Date: Fri Jun 23 11:44:25 2023 +0200 rationalization of module creation interface --- src/adjmat/CMakeLists.txt | 5 ++- src/analysis/CMakeLists.txt | 5 ++- src/annfunc/CMakeLists.txt | 5 ++- src/asmjit/CMakeLists.txt | 5 ++- src/bias/CMakeLists.txt | 5 ++- src/blas/CMakeLists.txt | 5 ++- src/cltools/CMakeLists.txt | 5 ++- src/cmake/plumedCMakeMacros.cmake | 51 ++++++++++++++++----------- src/colvar/CMakeLists.txt | 5 ++- src/core/CMakeLists.txt | 5 ++- src/createCMakeLists.sh | 15 ++++---- src/crystallization/CMakeLists.txt | 5 ++- src/dimred/CMakeLists.txt | 5 ++- src/drr/CMakeLists.txt | 5 ++- src/eds/CMakeLists.txt | 5 ++- src/fisst/CMakeLists.txt | 5 ++- src/function/CMakeLists.txt | 5 ++- src/funnel/CMakeLists.txt | 5 ++- src/generic/CMakeLists.txt | 5 ++- src/gridtools/CMakeLists.txt | 5 ++- src/isdb/CMakeLists.txt | 5 ++- src/lapack/CMakeLists.txt | 5 ++- src/lepton/CMakeLists.txt | 5 ++- src/logmfd/CMakeLists.txt | 5 ++- src/manyrestraints/CMakeLists.txt | 5 ++- src/mapping/CMakeLists.txt | 5 ++- src/maze/CMakeLists.txt | 5 ++- src/membranefusion/CMakeLists.txt | 5 ++- src/molfile/CMakeLists.txt | 5 ++- src/multicolvar/CMakeLists.txt | 5 ++- src/opes/CMakeLists.txt | 5 ++- src/pamm/CMakeLists.txt | 5 ++- src/piv/CMakeLists.txt | 5 ++- src/pytorch/CMakeLists.txt | 5 ++- src/reference/CMakeLists.txt | 5 ++- src/s2cm/CMakeLists.txt | 5 ++- src/sasa/CMakeLists.txt | 5 ++- src/secondarystructure/CMakeLists.txt | 5 ++- src/setup/CMakeLists.txt | 5 ++- src/tools/CMakeLists.txt | 5 ++- src/vatom/CMakeLists.txt | 5 ++- src/ves/CMakeLists.txt | 5 ++- src/vesselbase/CMakeLists.txt | 5 ++- src/xdrfile/CMakeLists.txt | 5 ++- 44 files changed, 124 insertions(+), 152 deletions(-) diff --git a/src/adjmat/CMakeLists.txt b/src/adjmat/CMakeLists.txt index 5ab26acbd5..9c598e01dc 100644 --- a/src/adjmat/CMakeLists.txt +++ b/src/adjmat/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "adjmat") -set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" OFF) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +OFF SOURCES ActionWithInputMatrix.cpp AdjacencyMatrixBase.cpp diff --git a/src/analysis/CMakeLists.txt b/src/analysis/CMakeLists.txt index 7c19d02245..3dbdc75703 100644 --- a/src/analysis/CMakeLists.txt +++ b/src/analysis/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "analysis") -set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" ON) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +ON SOURCES AnalysisBase.cpp Average.cpp diff --git a/src/annfunc/CMakeLists.txt b/src/annfunc/CMakeLists.txt index e7a21b1066..a03a1f8a8b 100644 --- a/src/annfunc/CMakeLists.txt +++ b/src/annfunc/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "annfunc") -set(module_default_${module_name} OFF CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" OFF) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +OFF SOURCES ANN.cpp NEEDS diff --git a/src/asmjit/CMakeLists.txt b/src/asmjit/CMakeLists.txt index 6d4e7420cd..5b1bf68f72 100644 --- a/src/asmjit/CMakeLists.txt +++ b/src/asmjit/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "asmjit") -set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +"always" SOURCES arch.cpp assembler.cpp diff --git a/src/bias/CMakeLists.txt b/src/bias/CMakeLists.txt index a545ddaf1e..a88fffe6ec 100644 --- a/src/bias/CMakeLists.txt +++ b/src/bias/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "bias") -set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" ON) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +ON SOURCES ABMD.cpp Bias.cpp diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 35757b6058..ebc1056504 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -1,11 +1,10 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "blas") -set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src -set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +"always" SOURCES blas.cpp EXTRA_HEADERS diff --git a/src/cltools/CMakeLists.txt b/src/cltools/CMakeLists.txt index 78b96c7c35..5f865f76d6 100644 --- a/src/cltools/CMakeLists.txt +++ b/src/cltools/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "cltools") -set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" ON) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +ON SOURCES CLTool.cpp Completion.cpp diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 3c96c57966..7bb8a5edf4 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -1,61 +1,72 @@ include_guard(GLOBAL) -macro(ADDMODULETOKERNEL module_name) - #use: ADDMODULETOKERNEL(module_name SOURCES listOfSources +macro(DECLAREPLUMEDMODULE module_name default_status) + #use: DECLAREPLUMEDMODULE( + #SOURCES listOfSources #[EXTRA_HEADERS files] #[NEEDS module names] #[DEPENDS module names] #) #Please write the source files explicitly + # ```` must be either ON OFF or "always" + + #the first set and option are not overriden on subsequent runs of cmake + if(${default_status} STREQUAL "always") + set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") + else() + option(module_${module_name} "activate module ${module_name}" ${default_status}) + endif(${default_status} STREQUAL "always") + set(module_default_${module_name} ${default_status} CACHE INTERNAL "default status of the module ${module_name}") + set(options "") set(oneValueArgs "") set(multiValueArgs SOURCES EXTRA_HEADERS NEEDS DEPENDS) - cmake_parse_arguments(ADDMODULETOKERNEL "${options}" "${oneValueArgs}" + cmake_parse_arguments(DECLAREPLUMEDMODULE "${options}" "${oneValueArgs}" "${multiValueArgs}" "${ARGN}" ) if (VERBOSE) message("for module ${module_name}") - message("SOURCES ${ADDMODULETOKERNEL_SOURCES}") - if(ADDMODULETOKERNEL_NEEDS) - message("NEEDS ${ADDMODULETOKERNEL_NEEDS}") + message("SOURCES ${DECLAREPLUMEDMODULE_SOURCES}") + if(DECLAREPLUMEDMODULE_NEEDS) + message("NEEDS ${DECLAREPLUMEDMODULE_NEEDS}") endif() - if(ADDMODULETOKERNEL_DEPENDS) - message("DEPENDS ${ADDMODULETOKERNEL_DEPENDS}") + if(DECLAREPLUMEDMODULE_DEPENDS) + message("DEPENDS ${DECLAREPLUMEDMODULE_DEPENDS}") endif() - if(ADDMODULETOKERNEL_EXTRA_HEADERS) - message("EXTRA_HEADERS ${ADDMODULETOKERNEL_EXTRA_HEADERS}") + if(DECLAREPLUMEDMODULE_EXTRA_HEADERS) + message("EXTRA_HEADERS ${DECLAREPLUMEDMODULE_EXTRA_HEADERS}") endif() endif() - set(moduleNeeds_${module_name} ${ADDMODULETOKERNEL_NEEDS} PARENT_SCOPE) + set(moduleNeeds_${module_name} ${DECLAREPLUMEDMODULE_NEEDS} PARENT_SCOPE) if(${module_${module_name}} ) - add_library(${module_name} OBJECT ${ADDMODULETOKERNEL_SOURCES}) + add_library(${module_name} OBJECT ${DECLAREPLUMEDMODULE_SOURCES}) target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) list(APPEND modulesForKernel ${module_name}) set(modulesForKernel ${modulesForKernel} PARENT_SCOPE) #add default headers - foreach(file ${ADDMODULETOKERNEL_SOURCES}) + foreach(file ${DECLAREPLUMEDMODULE_SOURCES}) get_filename_component(filename ${file} NAME_WE) if (EXISTS "${CMAKE_CURRENT_LIST_DIR}/${filename}.h") set_property(TARGET ${module_name} APPEND PROPERTY PUBLIC_HEADER "${filename}.h") endif () endforeach() - if (ADDMODULETOKERNEL_DEPENDS) - foreach(lib ${ADDMODULETOKERNEL_DEPENDS}) + if (DECLAREPLUMEDMODULE_DEPENDS) + foreach(lib ${DECLAREPLUMEDMODULE_DEPENDS}) #message("${module_name} is linked with ${lib}") target_link_libraries(${module_name} PUBLIC ${lib}) - endforeach(lib ${ADDMODULETOKERNEL_DEPENDS}) - endif(ADDMODULETOKERNEL_DEPENDS) - if(ADDMODULETOKERNEL_EXTRA_HEADERS) + endforeach(lib ${DECLAREPLUMEDMODULE_DEPENDS}) + endif(DECLAREPLUMEDMODULE_DEPENDS) + if(DECLAREPLUMEDMODULE_EXTRA_HEADERS) set_property(TARGET ${module_name} APPEND - PROPERTY PUBLIC_HEADER ${ADDMODULETOKERNEL_EXTRA_HEADERS}) + PROPERTY PUBLIC_HEADER ${DECLAREPLUMEDMODULE_EXTRA_HEADERS}) endif() install (TARGETS ${module_name} PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} ) endif(${module_${module_name}}) -endmacro(ADDMODULETOKERNEL) +endmacro(DECLAREPLUMEDMODULE) function(CONFIGSETTINGS module_name settingFlag) set(options "") diff --git a/src/colvar/CMakeLists.txt b/src/colvar/CMakeLists.txt index 57ce2fd5a5..8b87874181 100644 --- a/src/colvar/CMakeLists.txt +++ b/src/colvar/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "colvar") -set(module_default_${module_name} ON CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -option(module_${module_name} "activate module ${module_name}" ON) -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +ON SOURCES Angle.cpp Cell.cpp diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt index 2b657c058b..51e9ba9d3e 100644 --- a/src/core/CMakeLists.txt +++ b/src/core/CMakeLists.txt @@ -1,9 +1,8 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "core") -set(module_default_${module_name} "always" CACHE INTERNAL "default status of the module ${module_name}") #Note that the macros here require this directory added as a subdir of plumed/src -set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") -ADDMODULETOKERNEL(${module_name} +DECLAREPLUMEDMODULE(${module_name} +"always" SOURCES ActionAnyorder.cpp ActionAtomistic.cpp diff --git a/src/createCMakeLists.sh b/src/createCMakeLists.sh index 6ab08ca6ae..aabbee4e1c 100755 --- a/src/createCMakeLists.sh +++ b/src/createCMakeLists.sh @@ -20,22 +20,25 @@ createCMakeLists() { ( cd $dir || exit { - echo "message(WARNING \"${dir} has an automatically generated CMakeLists.txt, if it does not work modify it and remove this warning\")" + echo "message(WARNING \"${dir} has an automatically generated CMakeLists.txt by createCMakeLists.sh, if it does not work modify it and remove this warning\")" echo "#the variable module_name is set up as a sugar to reduce \"copy-paste\" errors" echo "set (module_name \"${dir}\")" - echo "#Note that the macros here require this directory added as a subdir of plumed/src" + echo "#Note that the macro DECLAREPLUMEDMODULE require this directory added as a subdir of plumed/src or plumedCMakeMacros included" if [[ $(wc -l Date: Fri, 23 Jun 2023 14:25:21 +0200 Subject: [PATCH 100/182] qol change to CMAKE_BUILD_TYPE --- CMakeLists.txt | 9 +++++++++ src/CMakeLists.txt | 2 -- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 4ac8a40e5f..b18d25e670 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -14,6 +14,14 @@ execute_process( set(PLUMED_VERSION_MAJOR 2) set(PLUMED_VERSION_MINOR 10) set(PLUMED_VERSION_PATCH 0) + +if(NOT CMAKE_BUILD_TYPE) + set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release +RelWithDebInfo MinSizeRel." FORCE) +endif(NOT CMAKE_BUILD_TYPE) + +set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) + #as now CMake is only experimental, it can be useful if you use vscode or other #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes @@ -26,6 +34,7 @@ set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) #set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) + add_subdirectory(src) add_subdirectory(scripts) add_subdirectory(fortran) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 5fde9b4642..e15396d974 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -7,8 +7,6 @@ set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) -set(CMAKE_BUILD_TYPE "Release" CACHE STRING "") -set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithDebInfo MinSizeRel) #some settingsvalues set(program_name "plumed" CACHE STRING "the name of the main executable") string(REPLACE "." "" soextension ${CMAKE_SHARED_LIBRARY_SUFFIX}) From 88342ad3c32ae23bca071beba23006a260dbe6bd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 14:49:21 +0200 Subject: [PATCH 101/182] small test update --- .github/workflows/cmakeAndTest.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 2e7bfb7d6f..14864d54ef 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -30,7 +30,7 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -all_modules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build # Build your program with the given configuration @@ -56,4 +56,5 @@ jobs: # Execute tests defined by the CMake configuration. # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail - run: make -j1 + run: make --no-print-directory testclean + run: make checkfail From 5e4698b4d246eceb8c65affbf11a2a4dbb0ed298 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 14:52:07 +0200 Subject: [PATCH 102/182] small test update --- .github/workflows/cmakeAndTest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 14864d54ef..32d4f8052c 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -57,4 +57,5 @@ jobs: # Execute tests defined by the CMake configuration. # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail run: make --no-print-directory testclean + - name: Check test results run: make checkfail From 6c9775b0884fe496c008b1a266892cc2eb2de7d8 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 14:55:14 +0200 Subject: [PATCH 103/182] small test update --- .github/workflows/cmakeAndTest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 32d4f8052c..0573e005e3 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -30,7 +30,7 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -all_modules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build # Build your program with the given configuration From 2c61b33853e6e82235b76ed4c7afeffcebb6fe7c Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 23 Jun 2023 15:34:43 +0200 Subject: [PATCH 104/182] small changes in lib and corrected tests --- .github/workflows/cmakeAndTest.yml | 1 + CMakeLists.txt | 2 +- src/CMakeLists.txt | 1 - 3 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 0573e005e3..430bb2d3a7 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -58,4 +58,5 @@ jobs: # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail run: make --no-print-directory testclean - name: Check test results + working-directory: regtest run: make checkfail diff --git a/CMakeLists.txt b/CMakeLists.txt index b18d25e670..c0e162ba99 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -30,8 +30,8 @@ option(risk_accepted "CMake is experimental use at your own risk" OFF) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) -set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) +set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") #set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e15396d974..4eea400380 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -3,7 +3,6 @@ cmake_minimum_required(VERSION 3.20.2) project(Plumed2 LANGUAGES C CXX) set (CMAKE_CXX_STANDARD 11) -set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") include(GNUInstallDirs) From c3ced84b7eba92878ee22370eaa3dc9054678d5a Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 3 Aug 2023 17:10:02 +0200 Subject: [PATCH 105/182] some aestetic changes --- CMakeLists.txt | 3 +++ src/CMakeLists.txt | 26 +++++++------------------- 2 files changed, 10 insertions(+), 19 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c0e162ba99..6d34cf9042 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -31,6 +31,7 @@ if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) include(GNUInstallDirs) +#this forces CMAKE_INSTALL_LIBDIR to be lib and not lib64 set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") #set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) @@ -38,6 +39,8 @@ set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") add_subdirectory(src) add_subdirectory(scripts) add_subdirectory(fortran) +enable_testing() +add_subdirectory(regtest) #add_subdirectory(vim) install(DIRECTORY patches diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 4eea400380..8930fb7cf2 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -19,8 +19,8 @@ cmake_path (GET PLUMED_SRC PARENT_PATH PLUMED_MAIN_DIR) set (PLUMED_SCRIPTS ${PLUMED_MAIN_DIR}/scripts) set (PLUMED_PATCHES ${PLUMED_MAIN_DIR}/patches) -option(all_modules_activate "Activates all modules" OFF) -option(all_modules_default "Revert all module to their default state" OFF) +option(allmodules_activate "Activates all modules" OFF) +option(allmodules_default "Revert all module to their default state" OFF) #this is a list of the activated modules that will be included into the kernel set(modulesForKernel "") @@ -118,7 +118,7 @@ set(execDirs config wrapper) #removed main #these are directory with codes that may be external set(mayBeExternal blas lapack molfile) list(REMOVE_ITEM module_dirs main ${utildirs} ${execDirs}) -#this is needed for making "all_modules_activate" work +#this is needed for making "allmodules_activate" work #set(toggabledirs ${module_dirs}) #set(mayBeExternal_toggable ${mayBeExternal}) #set(alwaysOnDirs core tools lepton blas lapack asmjit) @@ -133,7 +133,7 @@ endforeach(dir ${execDirs}) foreach(dir ${module_dirs}) add_subdirectory(${dir}) endforeach(dir ${module_dirs}) -if(all_modules_activate) +if(allmodules_activate) message("All module will be forced ON") foreach(dir ${module_dirs}) if(${module_default_${dir}} STREQUAL "always") @@ -143,10 +143,10 @@ if(all_modules_activate) endif() endforeach(dir ${module_dirs}) #I set up the "autoshutdown" for this option to make it appear in the gui - set(all_modules_activate OFF CACHE BOOL "Activates all modules" FORCE) + set(allmodules_activate OFF CACHE BOOL "Activates all modules" FORCE) endif() -if(all_modules_default) +if(allmodules_default) message("All module will be forced to their default status") foreach(dir ${module_dirs}) if(${module_default_${dir}} STREQUAL "always") @@ -156,7 +156,7 @@ if(all_modules_default) endif() endforeach(dir ${module_dirs}) #I set up the "autoshutdown" for this option to make it appear in the gui - set(all_modules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) + set(allmodules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) endif() #adding -lstdc++ -lc++ is done automatically by cmake @@ -343,18 +343,6 @@ set (TODO [[ -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 --D__PLUMED_HAS_MOLFILE_PLUGINS=1 - - --D__PLUMED_HAS_CREGEX=1 - --D__PLUMED_HAS_RTLD_DEFAULT=1 --D__PLUMED_HAS_CHDIR=1 --D__PLUMED_HAS_SUBPROCESS=1 --D__PLUMED_HAS_GETCWD=1 --D__PLUMED_HAS_POPEN=1 --D__PLUMED_HAS_EXECINFO=1 - ]]) From 92b8c498389b2536b7f321e0d3b3f50c97031d12 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 4 Aug 2023 07:08:07 +0200 Subject: [PATCH 106/182] creating a prototype for testing --- regtest/basic/CMakeLists.txt | 3 + regtest/basic/rt42/CMakeLists.txt | 23 ++ regtest/scripts/run_ctest | 370 ++++++++++++++++++++++++++++++ 3 files changed, 396 insertions(+) create mode 100644 regtest/basic/CMakeLists.txt create mode 100644 regtest/basic/rt42/CMakeLists.txt create mode 100755 regtest/scripts/run_ctest diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt new file mode 100644 index 0000000000..4c37a044b0 --- /dev/null +++ b/regtest/basic/CMakeLists.txt @@ -0,0 +1,3 @@ +enable_testing() + +add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/basic/rt42/CMakeLists.txt b/regtest/basic/rt42/CMakeLists.txt new file mode 100644 index 0000000000..0d15ee1c58 --- /dev/null +++ b/regtest/basic/rt42/CMakeLists.txt @@ -0,0 +1,23 @@ +enable_testing() + +set(type "driver") +set (plmdarg --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial) + +PLUMEDTEST(NAME rt42 COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest setup + -d ${CMAKE_CURRENT_SOURCE_DIR} + -s ${CMAKE_SOURCE_DIR} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} +) + +PLUMEDTEST(NAME rt42rt COMMAND plumed_bin_runtime driver + ${plmdarg} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/tmp +) + +PLUMEDTEST(NAME rt42post COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest check + -d ${CMAKE_CURRENT_SOURCE_DIR} + -s ${CMAKE_SOURCE_DIR} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/tmp +) +set_tests_properties(rt42post PROPERTIES DEPENDS "rt42rt") +set_tests_properties(rt42rt PROPERTIES DEPENDS "rt42") \ No newline at end of file diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest new file mode 100755 index 0000000000..176ee665e6 --- /dev/null +++ b/regtest/scripts/run_ctest @@ -0,0 +1,370 @@ +#! /usr/bin/env bash +echo pwd: $PWD +ls +if test -n "$PLUMED_PREPEND_PATH" ; then + PATH="$PLUMED_PREPEND_PATH:$PATH" +fi + +if test -n "$PLUMED_MAKE" ; then + make="$PLUMED_MAKE" +else + make=make +fi +work=$1 +shift 1 +export valgrind=env +if [[ $work = setup ]]; then + echo "setting up" +elif [[ $work = check ]]; then + echo "checking the results up" +else + echo "FAILURE: ${0##*/} accept \"setup\" or \"check\" as first argument" + exit 1 +fi +echo $work +while getopts "vd:a:t:p:s:" option; do + echo $option + case "$option" in + v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; + d) dir=${OPTARG} ;; + a) args=${OPTARG};; + t) type=${OPTARG} ;; + p) mpiprocs=${OPTARG} ;; + s) sourcedir=${OPTARG} ;; + *) echo "ERROR: unknown argument" ; exit 1;; + esac +done + +echo "++ dir: $dir" +#if these works, there should not be reason to use config for the settings anymore +#but only for the functions plumed_regtest_after and plumed_regtest_before +echo "++ Test type: $type" +echo "++ Arguments: \"$args\"" +echo "++ Processors: $mpiprocs" + +setup(){ + +date +echo "Setting up regtest from $(pwd)" + +if [ "$valgrind" = valgrind ] ; then + echo "using valgrind" +fi + +rm -fr tmp +mkdir tmp +cd tmp +cp -fv ${dir}/* . 2>/dev/null + +test -f "$dir/config" || { + echo "FAILURE: config not found" + exit 1 +} + +mpiprocs=0 + +plumed_needs= +plumed_modules= + +plumed_language=c++ + +source "$dir/config" + +for file in $extra_files +do + cp -f ${dir}/$file . +done + +echo "++ Test type: $type" +echo "++ Arguments: $arg" +echo "++ Processors: $mpiprocs" + + + +mpi=env + +# this is the executable used for running the tests: +plumed="${PLUMED_PROGRAM_NAME:-plumed}" + +# this is the executable used for getting the configuration: +plumed_nompi="$plumed --no-mpi" + +root=$($plumed_nompi info --root) + +if test -z "$root" ; then + echo "FAILURE: plumed executable not available" + exit 1 +fi + +cd ../../../../ +if [[ "${PWD}"/ != "$root" ]] ; then +echo "WARNING using plumed from $root" +fi +cd - + + +if ((mpiprocs>0)); then +mpi="" +if $plumed_nompi config -q mpiexec +then + mpi="$($plumed_nompi config mpiexec)" +fi +if test -z "$mpi" ; then + mpi="${PLUMED_MPIRUN:-mpirun}" +fi +mpi="$mpi -np $mpiprocs" + +if ! $plumed_nompi config -q has mpi +then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then + echo "NOT_APPLICABLE (MPI NOT INSTALLED)" + else + echo "SKIP_ON_TRAVIS found!" + fi + else + echo "NOT_APPLICABLE (MPI NOT INSTALLED)" + fi + exit 0; +fi + +else + +plumed="$plumed --no-mpi" + +fi + +if ((mpiprocs>0)) && [[ "$valgrind" != "env" ]] +then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then + echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" + else + echo "SKIP_ON_TRAVIS found!" + fi + else + echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" + fi + exit 0; +fi + +for need in $plumed_needs +do + echo "Checking for $need" + if ! $plumed_nompi config -q has $need + then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then + echo "NOT_APPLICABLE ($need NOT ENABLED)" + else + echo "SKIP_ON_TRAVIS found!" + fi + else + echo "NOT_APPLICABLE ($need NOT ENABLED)" + fi + exit 0; + fi +done + +for module in $plumed_modules +do + echo "Checking for $module" + if ! $plumed_nompi config -q module $module + then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then + echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + else + echo "SKIP_ON_TRAVIS found!" + fi + else + echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + fi + exit 0; + fi +done + +if type -t plumed_custom_skip 1>/dev/null ; then + if plumed_custom_skip ; then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then + echo "NOT_APPLIABLE (plumed_custom_skip)" + else + echo "SKIP_ON_TRAVIS found!" + fi + else + echo "NOT_APPLIABLE (plumed_custom_skip)" + fi + exit 0; + fi +fi + +if $plumed_nompi --is-installed ; then + export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" + export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" +else + export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" + export PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" +fi +if type -t plumed_regtest_before 1>/dev/null ; then + plumed_regtest_before +fi + + +echo "*** mpi=${mpi}" +echo "*** plumed=${plumed}" +echo "*** root=${plumed}" +echo "*** " +} + +other(){ +case "$type" in +(simplemd) + test -f in || { + echo "FAILURE: in file not present" + exit 1 + } + $mpi $valgrind $plumed simplemd < in > out 2> err + ;; +(driver) + $mpi $valgrind $plumed driver $arg > out 2> err + ;; +(sum_hills) + $mpi $valgrind $plumed sum_hills $arg > out 2> err + ;; +(make) + $plumed_nompi --is-installed || ln -s "$root/src" plumed + if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c ; then + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make > Makefile + else + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make > Makefile + fi + if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 ; then + if make print-fortran | grep "FC=$" 1>/dev/null ; then + echo "NOT_APPLICABLE (FC NOT FOUND)" + exit 0 + else + if test "$plumed_language" = fortran08 ; then + cat > __test_fortran08.f90 << EOF +module test_fortran08_a +implicit none +type b +contains + final :: c +end type b +contains + impure elemental subroutine c(x) + type(b), intent(inout) :: x + end subroutine c + subroutine sub(x) + integer :: x(:) + write(*,*) is_contiguous(x) + end subroutine sub +end module test_fortran08_a +EOF + if make test-fortran08 2>err | grep SUCCESS=YES 1> /dev/null ; then + make exe-fortran08 1>out 2>err + else + echo "NOT_APPLICABLE (FC does not support f2008)" + exit 0 + fi + else + make exe-fortran 1>out 2> err + fi + fi + elif test "$plumed_language" = c || test "$plumed_language" = c11 ; then + if test "$plumed_language" = c11 ; then + cat > __test_c11.c << EOF +#ifdef __STDC_VERSION__ +#if __STDC_VERSION__ < 201112L +error +#endif +#else +error +#endif + +int f(int a){ + int x; + x=_Generic( 'a', char: 1, int: 2, long: 3, default: 0); + return a; +} +EOF + if make test-c11 2>err | grep SUCCESS=YES 1> /dev/null ; then + rm __test_c11.c + make exe-c 1>out 2> err + else + echo "NOT_APPLICABLE (CC does not support c11)" + exit 0 + fi + else + make exe-c 1>out 2> err + fi + else + make exe 1>out 2> err + fi + $mpi $valgrind ./exe $arg >> out 2>> err + ;; +(plumed) + $mpi $valgrind $plumed $arg > out 2> err + ;; +(python) +# make sure the right python module is in the path based on plumed root + PYTHONPATH="$root/python:$PYTHONPATH" $($plumed_nompi config python_bin) $arg > out 2> err + ;; +(*) echo "FAILURE: unknown test type \"${type}\"" ; exit 1 ;; +esac +exitcode="$?" +if test $exitcode -ne 0 ; then + echo "FAILURE: exit code $exitcode" +fi +} +check(){ +if type -t plumed_regtest_after 1>/dev/null ; then + plumed_regtest_after +fi + +echo pwd: $PWD +ls +#cat err + + +if ls *.reference > /dev/null +then +for file in *.reference ; do + new="${file%.reference}" + if test -f "$new" ; then + ${sourcedir}/regtest/scripts/fixzeroes.sh "$file" + cp "$new" "$new.zfix" + ${sourcedir}/regtest/scripts/fixzeroes.sh "$new.zfix" + DIFFOPT="" +# this is to enforce ASCII check +# I add this option since sometime on travis some of the diff files are not shown +# (files are thought to be binary for some reason) +# In this way, at least PLUMED native files (with fields) will be assumed to be +# ASCII and diff will be shown in the log + test "$(head -c 10 "$file")" = "#! FIELDS " && DIFFOPT="-a" + out="$(diff $DIFFOPT "$file" "$new.zfix")" + test -n "$out" && { + echo FAILURE + echo "Diff for ${file%.reference}:" + echo "$out" + } + else + echo FAILURE + echo FILE $new does not exist + fi +done +else + echo WARNING + echo no file has been checked +fi + + +cd ../ + +} +{ + + ${work} + +}| tee report.txt From 2c8301371305426e63a73229ff67e2aab169dcc1 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 4 Aug 2023 07:54:40 +0200 Subject: [PATCH 107/182] setting up aliases for the executables --- src/main/CMakeLists.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 3164015f46..e94050182a 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -13,7 +13,7 @@ set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} ) target_include_directories(plumed_bin PRIVATE ${PLUMED_SRC}) - +add_executable(PLUMED2::plumed ALIAS plumed_bin) #statically linked plumed #$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) add_executable(plumed_bin_static main.cpp) #$(OBJ_MAIN) @@ -27,7 +27,7 @@ set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static ) target_include_directories(plumed_bin_static PRIVATE ${PLUMED_SRC}) - +add_executable(PLUMED2::plumed-static ALIAS plumed_bin_static) #runtime linked plumed #$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) add_executable(plumed_bin_runtime main.cpp) @@ -39,7 +39,7 @@ set_target_properties(plumed_bin_runtime PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-runtime ) target_include_directories(plumed_bin_runtime PRIVATE ${PLUMED_SRC}) - +add_executable(PLUMED2::plumed-runtime ALIAS plumed_bin_runtime) install (TARGETS plumed_bin RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}) From 6b814f5d584a842d0c9a9b11327bb9e8b4e54b9e Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 4 Aug 2023 16:54:00 +0200 Subject: [PATCH 108/182] improved the test macro --- CMakeLists.txt | 2 +- regtest/basic/CMakeLists.txt | 4 + regtest/basic/rt40-mpi/CMakeLists.txt | 15 + regtest/basic/rt40/CMakeLists.txt | 6 + regtest/basic/rt41/CMakeLists.txt | 6 + regtest/basic/rt42/CMakeLists.txt | 19 +- regtest/scripts/run_ctest | 558 +++++++++++++------------- 7 files changed, 320 insertions(+), 290 deletions(-) create mode 100644 regtest/basic/rt40-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt40/CMakeLists.txt create mode 100644 regtest/basic/rt41/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt index 6d34cf9042..94496edb30 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -26,7 +26,7 @@ set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithD #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes #set(CMAKE_SKIP_INSTALL_RULES YES) -option(risk_accepted "CMake is experimental use at your own risk" OFF) +option(risk_accepted "CMake is experimental use at your own risk" ON) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index 4c37a044b0..dcbb59b5a6 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -1,3 +1,7 @@ enable_testing() +project(Basic) + +add_subdirectory(rt40) +add_subdirectory(rt40-mpi) add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/basic/rt40-mpi/CMakeLists.txt b/regtest/basic/rt40-mpi/CMakeLists.txt new file mode 100644 index 0000000000..9a28e02092 --- /dev/null +++ b/regtest/basic/rt40-mpi/CMakeLists.txt @@ -0,0 +1,15 @@ +enable_testing() + +set(type "driver") +set (plmdarg --plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f) +# mpiprocs=2 +# type=driver +# arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +# extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " + + +PLUMED_TEST(NAME rt40-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb +) diff --git a/regtest/basic/rt40/CMakeLists.txt b/regtest/basic/rt40/CMakeLists.txt new file mode 100644 index 0000000000..c6e49096fe --- /dev/null +++ b/regtest/basic/rt40/CMakeLists.txt @@ -0,0 +1,6 @@ +enable_testing() + +set(type "driver") +set (plmdarg --plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f) + +PLUMED_TEST(NAME rt40 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f") diff --git a/regtest/basic/rt41/CMakeLists.txt b/regtest/basic/rt41/CMakeLists.txt new file mode 100644 index 0000000000..cf19cb3e08 --- /dev/null +++ b/regtest/basic/rt41/CMakeLists.txt @@ -0,0 +1,6 @@ +enable_testing() + +set(type "driver") +set (plmdarg --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial) + +PLUMEDTEST(rt42 "driver --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial") diff --git a/regtest/basic/rt42/CMakeLists.txt b/regtest/basic/rt42/CMakeLists.txt index 0d15ee1c58..f9c3462213 100644 --- a/regtest/basic/rt42/CMakeLists.txt +++ b/regtest/basic/rt42/CMakeLists.txt @@ -3,21 +3,4 @@ enable_testing() set(type "driver") set (plmdarg --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial) -PLUMEDTEST(NAME rt42 COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest setup - -d ${CMAKE_CURRENT_SOURCE_DIR} - -s ${CMAKE_SOURCE_DIR} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} -) - -PLUMEDTEST(NAME rt42rt COMMAND plumed_bin_runtime driver - ${plmdarg} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/tmp -) - -PLUMEDTEST(NAME rt42post COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest check - -d ${CMAKE_CURRENT_SOURCE_DIR} - -s ${CMAKE_SOURCE_DIR} - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/tmp -) -set_tests_properties(rt42post PROPERTIES DEPENDS "rt42rt") -set_tests_properties(rt42rt PROPERTIES DEPENDS "rt42") \ No newline at end of file +PLUMED_TEST(NAME rt42 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial") diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 176ee665e6..b71906b676 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -1,37 +1,41 @@ #! /usr/bin/env bash +##########This will be deleted for debugging purpose########## echo pwd: $PWD -ls -if test -n "$PLUMED_PREPEND_PATH" ; then +############### +if test -n "$PLUMED_PREPEND_PATH"; then PATH="$PLUMED_PREPEND_PATH:$PATH" fi -if test -n "$PLUMED_MAKE" ; then - make="$PLUMED_MAKE" -else - make=make -fi work=$1 -shift 1 +executable=$2 export valgrind=env -if [[ $work = setup ]]; then +if [[ $work = setup ]]; then echo "setting up" -elif [[ $work = check ]]; then +elif [[ $work = check ]]; then echo "checking the results up" +elif [[ $work = run ]]; then + echo "running $2" else - echo "FAILURE: ${0##*/} accept \"setup\" or \"check\" as first argument" + echo "FAILURE: ${0##*/} accept \"setup\", \"run\" or \"check\" as first argument" exit 1 fi -echo $work + +echo exe:$executable +echo work:$work +shift 2 + while getopts "vd:a:t:p:s:" option; do echo $option case "$option" in - v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; - d) dir=${OPTARG} ;; - a) args=${OPTARG};; - t) type=${OPTARG} ;; - p) mpiprocs=${OPTARG} ;; - s) sourcedir=${OPTARG} ;; - *) echo "ERROR: unknown argument" ; exit 1;; + v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; + d) dir=${OPTARG} ;; + a) args=${OPTARG} ;; + p) mpiprocs=${OPTARG} ;; + s) sourcedir=${OPTARG} ;; + *) + echo "ERROR: unknown argument" + exit 1 + ;; esac done @@ -42,239 +46,206 @@ echo "++ Test type: $type" echo "++ Arguments: \"$args\"" echo "++ Processors: $mpiprocs" -setup(){ - -date -echo "Setting up regtest from $(pwd)" - -if [ "$valgrind" = valgrind ] ; then - echo "using valgrind" -fi +setup() { + #copies files into tmp and check if plumed can be run in this environment -rm -fr tmp -mkdir tmp -cd tmp -cp -fv ${dir}/* . 2>/dev/null + date + echo "Setting up regtest from $(pwd)" -test -f "$dir/config" || { - echo "FAILURE: config not found" - exit 1 -} - -mpiprocs=0 - -plumed_needs= -plumed_modules= - -plumed_language=c++ + if [ "$valgrind" = valgrind ]; then + echo "using valgrind" + fi -source "$dir/config" + rm -fr tmp + mkdir tmp + cd tmp + cp -f ${dir}/* . 2>/dev/null -for file in $extra_files -do - cp -f ${dir}/$file . -done + test -f "$dir/config" || { + echo "FAILURE: config not found" + exit 1 + } -echo "++ Test type: $type" -echo "++ Arguments: $arg" -echo "++ Processors: $mpiprocs" + mpiprocs=0 + plumed_needs= + plumed_modules= + plumed_language=c++ -mpi=env + source "$dir/config" -# this is the executable used for running the tests: -plumed="${PLUMED_PROGRAM_NAME:-plumed}" + for file in $extra_files; do + cp -f ${dir}/$file . + done -# this is the executable used for getting the configuration: -plumed_nompi="$plumed --no-mpi" + echo "++ Test type: $type" + echo "++ Arguments: $arg" + echo "++ Processors: $mpiprocs" -root=$($plumed_nompi info --root) + mpi=env -if test -z "$root" ; then - echo "FAILURE: plumed executable not available" - exit 1 -fi + # this is the executable used for running the tests: + plumed=$executable + echo plumed:$plumed + # this is the executable used for getting the configuration: + plumed_nompi="$plumed --no-mpi" -cd ../../../../ -if [[ "${PWD}"/ != "$root" ]] ; then -echo "WARNING using plumed from $root" -fi -cd - + root=$($plumed_nompi info --root) + if test -z "$root"; then + echo $executable + echo "root: $root" + echo "FAILURE: plumed executable not available" + exit 1 + fi -if ((mpiprocs>0)); then -mpi="" -if $plumed_nompi config -q mpiexec -then - mpi="$($plumed_nompi config mpiexec)" -fi -if test -z "$mpi" ; then - mpi="${PLUMED_MPIRUN:-mpirun}" -fi -mpi="$mpi -np $mpiprocs" + if ((mpiprocs > 0)); then + mpi="" + if $plumed_nompi config -q mpiexec; then + mpi="$($plumed_nompi config mpiexec)" + fi + if test -z "$mpi"; then + mpi="${PLUMED_MPIRUN:-mpirun}" + fi + mpi="$mpi -np $mpiprocs" -if ! $plumed_nompi config -q has mpi -then - if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then - if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then - echo "NOT_APPLICABLE (MPI NOT INSTALLED)" - else - echo "SKIP_ON_TRAVIS found!" - fi - else + if ! $plumed_nompi config -q has mpi; then echo "NOT_APPLICABLE (MPI NOT INSTALLED)" + return 1 fi - exit 0; -fi - -else + if [[ "$valgrind" != "env" ]]; then + echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" + return 1 + fi + else -plumed="$plumed --no-mpi" + plumed="$plumed --no-mpi" -fi + fi -if ((mpiprocs>0)) && [[ "$valgrind" != "env" ]] -then - if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then - if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then - echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" + for need in $plumed_needs; do + echo "Checking for $need" + if ! $plumed_nompi config -q has $need; then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then + echo "NOT_APPLICABLE ($need NOT ENABLED)" + else + echo "SKIP_ON_TRAVIS found!" + fi else - echo "SKIP_ON_TRAVIS found!" - fi - else - echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" - fi - exit 0; -fi - -for need in $plumed_needs -do - echo "Checking for $need" - if ! $plumed_nompi config -q has $need - then - if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then - if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then echo "NOT_APPLICABLE ($need NOT ENABLED)" - else - echo "SKIP_ON_TRAVIS found!" fi - else - echo "NOT_APPLICABLE ($need NOT ENABLED)" + return 0 fi - exit 0; - fi -done - -for module in $plumed_modules -do - echo "Checking for $module" - if ! $plumed_nompi config -q module $module - then - if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then - if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then - echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + done + + for module in $plumed_modules; do + echo "Checking for $module" + if ! $plumed_nompi config -q module $module; then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then + echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + else + echo "SKIP_ON_TRAVIS found!" + fi else - echo "SKIP_ON_TRAVIS found!" + echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" fi - else - echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + return 0 fi - exit 0; - fi -done + done -if type -t plumed_custom_skip 1>/dev/null ; then - if plumed_custom_skip ; then - if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ] ; then - if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ] ; then - echo "NOT_APPLIABLE (plumed_custom_skip)" + if type -t plumed_custom_skip 1>/dev/null; then + if plumed_custom_skip; then + if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then + if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then + echo "NOT_APPLIABLE (plumed_custom_skip)" + else + echo "SKIP_ON_TRAVIS found!" + fi else - echo "SKIP_ON_TRAVIS found!" + echo "NOT_APPLIABLE (plumed_custom_skip)" fi - else - echo "NOT_APPLIABLE (plumed_custom_skip)" + return 0 fi - exit 0; fi -fi - -if $plumed_nompi --is-installed ; then - export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" - export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" -else - export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" - export PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" -fi -if type -t plumed_regtest_before 1>/dev/null ; then - plumed_regtest_before -fi + if $plumed_nompi --is-installed; then + export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" + export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" + else + export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" + export PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" + fi + if type -t plumed_regtest_before 1>/dev/null; then + plumed_regtest_before + fi -echo "*** mpi=${mpi}" -echo "*** plumed=${plumed}" -echo "*** root=${plumed}" -echo "*** " + echo "*** mpi=${mpi}" + echo "*** plumed=${plumed}" + echo "*** root=${plumed}" + echo "*** " } -other(){ -case "$type" in -(simplemd) - test -f in || { - echo "FAILURE: in file not present" - exit 1 - } - $mpi $valgrind $plumed simplemd < in > out 2> err - ;; -(driver) - $mpi $valgrind $plumed driver $arg > out 2> err - ;; -(sum_hills) - $mpi $valgrind $plumed sum_hills $arg > out 2> err - ;; -(make) - $plumed_nompi --is-installed || ln -s "$root/src" plumed - if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c ; then - cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make > Makefile - else - cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make > Makefile - fi - if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 ; then - if make print-fortran | grep "FC=$" 1>/dev/null ; then - echo "NOT_APPLICABLE (FC NOT FOUND)" - exit 0 +other() { + case "$type" in + simplemd) + test -f in || { + echo "FAILURE: in file not present" + return 1 + } + $mpi $valgrind $plumed simplemd out 2>err + ;; + driver) + $mpi $valgrind $plumed driver $arg >out 2>err + ;; + sum_hills) + $mpi $valgrind $plumed sum_hills $arg >out 2>err + ;; + make) + $plumed_nompi --is-installed || ln -s "$root/src" plumed + if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c; then + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make >Makefile else - if test "$plumed_language" = fortran08 ; then - cat > __test_fortran08.f90 << EOF + cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make >Makefile + fi + if test "$plumed_language" = fortran || test "$plumed_language" = fortran08; then + if make print-fortran | grep "FC=$" 1>/dev/null; then + echo "NOT_APPLICABLE (FC NOT FOUND)" + return 2 + else + if test "$plumed_language" = fortran08; then + cat >__test_fortran08.f90 <err | grep SUCCESS=YES 1> /dev/null ; then - make exe-fortran08 1>out 2>err + if make test-fortran08 2>err | grep SUCCESS=YES 1>/dev/null; then + make exe-fortran08 1>out 2>err + else + echo "NOT_APPLICABLE (FC does not support f2008)" + return 2 + fi else - echo "NOT_APPLICABLE (FC does not support f2008)" - exit 0 + make exe-fortran 1>out 2>err fi - else - make exe-fortran 1>out 2> err fi - fi - elif test "$plumed_language" = c || test "$plumed_language" = c11 ; then - if test "$plumed_language" = c11 ; then - cat > __test_c11.c << EOF + elif test "$plumed_language" = c || test "$plumed_language" = c11; then + if test "$plumed_language" = c11; then + cat >__test_c11.c <err | grep SUCCESS=YES 1> /dev/null ; then - rm __test_c11.c - make exe-c 1>out 2> err - else + if make test-c11 2>err | grep SUCCESS=YES 1>/dev/null; then + rm __test_c11.c + make exe-c 1>out 2>err + else echo "NOT_APPLICABLE (CC does not support c11)" - exit 0 + return 2 + fi + else + make exe-c 1>out 2>err fi else - make exe-c 1>out 2> err + make exe 1>out 2>err fi - else - make exe 1>out 2> err + $mpi $valgrind ./exe $arg >>out 2>>err + ;; + plumed) + $mpi $valgrind $plumed $arg >out 2>err + ;; + python) + # make sure the right python module is in the path based on plumed root + PYTHONPATH="$root/python:$PYTHONPATH" $($plumed_nompi config python_bin) $arg >out 2>err + ;; + *) + echo "FAILURE: unknown test type \"${type}\"" + return 1 + ;; + esac + exitcode="$?" + if test $exitcode -ne 0; then + echo "FAILURE: exit code $exitcode" + return 1 fi - $mpi $valgrind ./exe $arg >> out 2>> err - ;; -(plumed) - $mpi $valgrind $plumed $arg > out 2> err - ;; -(python) -# make sure the right python module is in the path based on plumed root - PYTHONPATH="$root/python:$PYTHONPATH" $($plumed_nompi config python_bin) $arg > out 2> err - ;; -(*) echo "FAILURE: unknown test type \"${type}\"" ; exit 1 ;; -esac -exitcode="$?" -if test $exitcode -ne 0 ; then - echo "FAILURE: exit code $exitcode" -fi } -check(){ -if type -t plumed_regtest_after 1>/dev/null ; then - plumed_regtest_after -fi -echo pwd: $PWD -ls -#cat err - - -if ls *.reference > /dev/null -then -for file in *.reference ; do - new="${file%.reference}" - if test -f "$new" ; then - ${sourcedir}/regtest/scripts/fixzeroes.sh "$file" - cp "$new" "$new.zfix" - ${sourcedir}/regtest/scripts/fixzeroes.sh "$new.zfix" - DIFFOPT="" -# this is to enforce ASCII check -# I add this option since sometime on travis some of the diff files are not shown -# (files are thought to be binary for some reason) -# In this way, at least PLUMED native files (with fields) will be assumed to be -# ASCII and diff will be shown in the log - test "$(head -c 10 "$file")" = "#! FIELDS " && DIFFOPT="-a" - out="$(diff $DIFFOPT "$file" "$new.zfix")" - test -n "$out" && { - echo FAILURE - echo "Diff for ${file%.reference}:" - echo "$out" - } +run() { + plumed=$executable + plumed_nompi="$plumed --no-mpi" + if ((mpiprocs > 0)); then + mpi="" + if $plumed_nompi config -q mpiexec; then + mpi="$($plumed_nompi config mpiexec)" + fi + if test -z "$mpi"; then + mpi="${PLUMED_MPIRUN:-mpirun}" + fi + mpi="$mpi -np $mpiprocs" + + if ! $plumed_nompi config -q has mpi; then + echo "NOT_APPLICABLE (MPI NOT INSTALLED)" + return 1 + fi + if [[ "$valgrind" != "env" ]]; then + echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" + return 1 + fi else - echo FAILURE - echo FILE $new does not exist + + plumed="$plumed --no-mpi" + fi -done -else - echo WARNING - echo no file has been checked -fi + runcommand=$mpi $plumed + echo "running \"$runcommand ${args} > out 2> err\"" + $runcommand ${args} >out 2>err + if [[ -s err ]]; then + echo "####stderr contains:####" + cat err + echo "########################" + fi +} +check() { + if type -t plumed_regtest_after 1>/dev/null; then + plumed_regtest_after + fi -cd ../ + ##########This will be deleted for debugging purpose########## + echo pwd: $PWD + ############### + if [[ -s err ]]; then + echo "####stderr contains:####" + cat err + echo "########################" + fi -} -{ + exitcode=0 + if ls *.reference >/dev/null; then + for file in *.reference; do + new="${file%.reference}" + if test -f "$new"; then + ${sourcedir}/regtest/scripts/fixzeroes.sh "$file" + cp "$new" "$new.zfix" + ${sourcedir}/regtest/scripts/fixzeroes.sh "$new.zfix" + DIFFOPT="" + # this is to enforce ASCII check + # I add this option since sometime on travis some of the diff files are not shown + # (files are thought to be binary for some reason) + # In this way, at least PLUMED native files (with fields) will be assumed to be + # ASCII and diff will be shown in the log + test "$(head -c 10 "$file")" = "#! FIELDS " && DIFFOPT="-a" + out="$(diff $DIFFOPT "$file" "$new.zfix")" + test -n "$out" && { + echo FAILURE + echo "Diff for ${file%.reference}:" + echo "$out" + } + else + echo FAILURE + echo FILE $new does not exist + exitcode=1 + fi + done + else + echo WARNING + echo no file has been checked + exitcode=2 + fi - ${work} + cd ../ + return $exitcode +} -}| tee report.txt +#this trick make the pipe exit with failure code of any command +set -o pipefail +${work} | tee report.txt From 8ccedcc08fd9e3bc3ed5595892c06a519bd3cd8a Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 7 Aug 2023 10:54:40 +0200 Subject: [PATCH 109/182] better run_ctest --- regtest/CMakeLists.txt | 39 +++++++++++++++++++++++++++ regtest/scripts/run_ctest | 56 +++++++++++++++++++-------------------- 2 files changed, 67 insertions(+), 28 deletions(-) create mode 100644 regtest/CMakeLists.txt diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt new file mode 100644 index 0000000000..e33f4ff5ee --- /dev/null +++ b/regtest/CMakeLists.txt @@ -0,0 +1,39 @@ +enable_testing() + +if(NOT TARGET PLUMED2::plumed) + find_package(PLUMED2 REQUIRED) +endif() + +#set (failRegex "FAILURE;ERROR;WARNING") +set (failRegex "FAILURE;ERROR") + +function(PLUMED_TEST) +#I will then separate the different test types in driver, compile ecc... + set(options "") + set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") + set(multiValueArgs "EXTRAFILES") + cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" + "${multiValueArgs}" ) +# cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" +# "${multiValueArgs}" "${ARGN}" ) + + set(args ${PLUMED_TEST_ARGS}) + set(testname ${PLUMED_TEST_NAME}) + set(type ${PLUMED_TEST_TYPE}) + message("adding test ${testname}") + add_test(NAME ${testname} COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest + $ + -a "${type} ${args}" + -d ${CMAKE_CURRENT_SOURCE_DIR} + -s ${CMAKE_SOURCE_DIR} + $< $ : -p ${PLUMED_TEST_MPIPROCS} > + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} + ) + + set_tests_properties(${testname} PROPERTIES + FAIL_REGULAR_EXPRESSION "${failRegex}" + SKIP_RETURN_CODE 127) +endfunction(PLUMED_TEST) + + +add_subdirectory(basic) \ No newline at end of file diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index b71906b676..39201ae625 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -6,31 +6,24 @@ if test -n "$PLUMED_PREPEND_PATH"; then PATH="$PLUMED_PREPEND_PATH:$PATH" fi -work=$1 -executable=$2 +# this is the executable used for running the tests: +plumed=$1 export valgrind=env -if [[ $work = setup ]]; then - echo "setting up" -elif [[ $work = check ]]; then - echo "checking the results up" -elif [[ $work = run ]]; then - echo "running $2" -else - echo "FAILURE: ${0##*/} accept \"setup\", \"run\" or \"check\" as first argument" - exit 1 -fi -echo exe:$executable -echo work:$work -shift 2 +echo exe:$plumed +# this is the executable used for getting the configuration: +plumed_nompi="$plumed --no-mpi" +shift 1 while getopts "vd:a:t:p:s:" option; do echo $option case "$option" in v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; + #the directory with the source of the ttest d) dir=${OPTARG} ;; a) args=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; + #the plumed root directory s) sourcedir=${OPTARG} ;; *) echo "ERROR: unknown argument" @@ -55,10 +48,11 @@ setup() { if [ "$valgrind" = valgrind ]; then echo "using valgrind" fi - + pwd rm -fr tmp mkdir tmp cd tmp + pwd cp -f ${dir}/* . 2>/dev/null test -f "$dir/config" || { @@ -86,15 +80,11 @@ setup() { mpi=env # this is the executable used for running the tests: - plumed=$executable echo plumed:$plumed - # this is the executable used for getting the configuration: - plumed_nompi="$plumed --no-mpi" - + root=$($plumed_nompi info --root) if test -z "$root"; then - echo $executable echo "root: $root" echo "FAILURE: plumed executable not available" exit 1 @@ -292,11 +282,10 @@ EOF echo "FAILURE: exit code $exitcode" return 1 fi + } run() { - plumed=$executable - plumed_nompi="$plumed --no-mpi" if ((mpiprocs > 0)); then mpi="" if $plumed_nompi config -q mpiexec; then @@ -309,18 +298,19 @@ run() { if ! $plumed_nompi config -q has mpi; then echo "NOT_APPLICABLE (MPI NOT INSTALLED)" - return 1 + return 127 fi if [[ "$valgrind" != "env" ]]; then echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" - return 1 + return 127 fi else plumed="$plumed --no-mpi" fi - runcommand=$mpi $plumed + + runcommand="$mpi $plumed" echo "running \"$runcommand ${args} > out 2> err\"" $runcommand ${args} >out 2>err if [[ -s err ]]; then @@ -377,10 +367,20 @@ check() { exitcode=2 fi - cd ../ return $exitcode } #this trick make the pipe exit with failure code of any command set -o pipefail -${work} | tee report.txt +{ + + for runner in setup run check; do + if ! $runner; then + rt=$? + echo "CAUSE: $runner" + exit $rt + fi + done + + +} | tee report.txt \ No newline at end of file From 603395025ce9f61d84be2ea842412b895ad6d33e Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 7 Aug 2023 11:49:40 +0200 Subject: [PATCH 110/182] small changes to make easier test without install --- regtest/scripts/run_ctest | 34 +++++++++++++--------------------- scripts/config.sh | 6 ++++++ 2 files changed, 19 insertions(+), 21 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 39201ae625..0139789f6f 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -16,7 +16,6 @@ plumed_nompi="$plumed --no-mpi" shift 1 while getopts "vd:a:t:p:s:" option; do - echo $option case "$option" in v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; #the directory with the source of the ttest @@ -48,11 +47,11 @@ setup() { if [ "$valgrind" = valgrind ]; then echo "using valgrind" fi - pwd + rm -fr tmp mkdir tmp - cd tmp - pwd + cd tmp || return 1 + cp -f ${dir}/* . 2>/dev/null test -f "$dir/config" || { @@ -102,11 +101,11 @@ setup() { if ! $plumed_nompi config -q has mpi; then echo "NOT_APPLICABLE (MPI NOT INSTALLED)" - return 1 + return 127 fi if [[ "$valgrind" != "env" ]]; then echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" - return 1 + return 127 fi else @@ -126,7 +125,7 @@ setup() { else echo "NOT_APPLICABLE ($need NOT ENABLED)" fi - return 0 + return 127 fi done @@ -142,7 +141,7 @@ setup() { else echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" fi - return 0 + return 127 fi done @@ -157,7 +156,7 @@ setup() { else echo "NOT_APPLIABLE (plumed_custom_skip)" fi - return 0 + return 127 fi fi @@ -312,6 +311,7 @@ run() { runcommand="$mpi $plumed" echo "running \"$runcommand ${args} > out 2> err\"" + #here I need splitting $runcommand ${args} >out 2>err if [[ -s err ]]; then echo "####stderr contains:####" @@ -325,15 +325,6 @@ check() { plumed_regtest_after fi - ##########This will be deleted for debugging purpose########## - echo pwd: $PWD - ############### - if [[ -s err ]]; then - echo "####stderr contains:####" - cat err - echo "########################" - fi - exitcode=0 if ls *.reference >/dev/null; then for file in *.reference; do @@ -375,9 +366,10 @@ set -o pipefail { for runner in setup run check; do - if ! $runner; then - rt=$? - echo "CAUSE: $runner" + $runner + rt=$? + if [[ $rt != 0 ]] ; then + echo "CAUSE: $runner exited with $rt" exit $rt fi done diff --git a/scripts/config.sh b/scripts/config.sh index 5839090499..0dbc1fc43f 100755 --- a/scripts/config.sh +++ b/scripts/config.sh @@ -30,6 +30,9 @@ Check if plumed as module colvar active # hardcoded in a comment written in the log from src/core/PlumedMain.cpp # if you change it here, also change it there! configfile="$PLUMED_ROOT"/src/config/config.txt +if [[ ! -f $configfile ]]; then + configfile="${PLUMED_ROOT}/build/src/lib/config.txt" +fi quiet=no list=no @@ -114,6 +117,9 @@ case $action in ;; (mpiexec) mpi=$(cat "$configfile" | grep -v \# | awk '{ if($1=="mpiexec") { sub(" *mpiexec ","",$0); print} }') + if [[ $mpi = MPIEXEC_EXECUTABLE-NOTFOUND ]]; then + mpi=""; + fi if test -n "$mpi" ; then retval=0 test "$quiet" = no && echo "$mpi" From 9f9a0c563ede0038bf87fb73824890cc385a6cf9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 8 Aug 2023 15:07:30 +0200 Subject: [PATCH 111/182] nw test accepts extra files and plumed modules --- regtest/CMakeLists.txt | 23 ++++- regtest/basic/CMakeLists.txt | 1 + regtest/basic/rt15/CMakeLists.txt | 11 +++ regtest/scripts/run_ctest | 155 +++++++++++++----------------- 4 files changed, 99 insertions(+), 91 deletions(-) create mode 100644 regtest/basic/rt15/CMakeLists.txt diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index e33f4ff5ee..bc5b02bc80 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -11,7 +11,7 @@ function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES") + set(multiValueArgs "EXTRAFILES;NEEDS") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" @@ -21,12 +21,31 @@ function(PLUMED_TEST) set(testname ${PLUMED_TEST_NAME}) set(type ${PLUMED_TEST_TYPE}) message("adding test ${testname}") + message("extra:${PLUMED_TEST_EXTRAFILES}") + + if(PLUMED_TEST_MPIPROCS) + set(PLUMED_TEST_MPIPROCS "${PLUMED_TEST_MPIPROCS}") + set(popt "-p") + endif() + if(PLUMED_TEST_EXTRAFILES) + list(JOIN PLUMED_TEST_EXTRAFILES " " t) + set (PLUMED_TEST_EXTRAFILES ${t}) + set (eopt "-e") + endif() + if(PLUMED_TEST_NEEDS) + list(JOIN PLUMED_TEST_NEEDS " " t) + set (PLUMED_TEST_NEEDS ${t}) + set (nopt "-n") + endif() + add_test(NAME ${testname} COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest $ -a "${type} ${args}" -d ${CMAKE_CURRENT_SOURCE_DIR} -s ${CMAKE_SOURCE_DIR} - $< $ : -p ${PLUMED_TEST_MPIPROCS} > + ${popt} ${PLUMED_TEST_MPIPROCS} + ${eopt} ${PLUMED_TEST_EXTRAFILES} + ${nopt} ${PLUMED_TEST_NEEDS} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index dcbb59b5a6..51b96481bf 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -2,6 +2,7 @@ enable_testing() project(Basic) +add_subdirectory(rt15) add_subdirectory(rt40) add_subdirectory(rt40-mpi) add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/basic/rt15/CMakeLists.txt b/regtest/basic/rt15/CMakeLists.txt new file mode 100644 index 0000000000..97c3a15713 --- /dev/null +++ b/regtest/basic/rt15/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +set(type "driver") +set (plmdarg --plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz) +set(plumed_needs "dlopen") + + +PLUMED_TEST(NAME rt15 + TYPE driver + ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" + NEEDS "dlopen") diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 0139789f6f..06d3381fb9 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -8,22 +8,33 @@ fi # this is the executable used for running the tests: plumed=$1 +shift 1 +# this is the executable used for getting the configuration: +plumed_nompi="$plumed --no-mpi" + +mpi="" +plumed_needs="" +extra_files="" export valgrind=env echo exe:$plumed -# this is the executable used for getting the configuration: -plumed_nompi="$plumed --no-mpi" -shift 1 +for i in "$@"; do + echo "* $i" +done -while getopts "vd:a:t:p:s:" option; do +while getopts "a:d:e:n:p:s:v:" option; do + echo "option $option : $OPTARG" case "$option" in - v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; #the directory with the source of the ttest - d) dir=${OPTARG} ;; a) args=${OPTARG} ;; + d) dir=${OPTARG} ;; + e) extra_files=${OPTARG} ;; + n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; #the plumed root directory s) sourcedir=${OPTARG} ;; + #activates valgrind + v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; *) echo "ERROR: unknown argument" exit 1 @@ -37,60 +48,12 @@ echo "++ dir: $dir" echo "++ Test type: $type" echo "++ Arguments: \"$args\"" echo "++ Processors: $mpiprocs" +echo "++ Extra files: $extra_files" +echo "++ Plumed needs: $plumed_needs" -setup() { - #copies files into tmp and check if plumed can be run in this environment - - date - echo "Setting up regtest from $(pwd)" - - if [ "$valgrind" = valgrind ]; then - echo "using valgrind" - fi - - rm -fr tmp - mkdir tmp - cd tmp || return 1 - - cp -f ${dir}/* . 2>/dev/null - - test -f "$dir/config" || { - echo "FAILURE: config not found" - exit 1 - } - - mpiprocs=0 - - plumed_needs= - plumed_modules= - - plumed_language=c++ - - source "$dir/config" - - for file in $extra_files; do - cp -f ${dir}/$file . - done - - echo "++ Test type: $type" - echo "++ Arguments: $arg" - echo "++ Processors: $mpiprocs" - - mpi=env - - # this is the executable used for running the tests: - echo plumed:$plumed - - root=$($plumed_nompi info --root) - - if test -z "$root"; then - echo "root: $root" - echo "FAILURE: plumed executable not available" - exit 1 - fi - +setupAndCheckMPI(){ if ((mpiprocs > 0)); then - mpi="" + if $plumed_nompi config -q mpiexec; then mpi="$($plumed_nompi config mpiexec)" fi @@ -112,7 +75,10 @@ setup() { plumed="$plumed --no-mpi" fi +} +checkDependencies(){ + for need in $plumed_needs; do echo "Checking for $need" if ! $plumed_nompi config -q has $need; then @@ -144,6 +110,42 @@ setup() { return 127 fi done +} + +setup() { + #copies files into tmp and check if plumed can be run in this environment + + date + echo "Setting up regtest from $(pwd)" + + if [ "$valgrind" = valgrind ]; then + echo "using valgrind" + fi + + rm -fr tmp + mkdir tmp + cd tmp || return 1 + + cp -f ${dir}/* . 2>/dev/null + + for file in $extra_files; do + cp -f ${dir}/$file . + done + + echo "++ Test type: $type" + echo "++ Arguments: $arg" + echo "++ Processors: $mpiprocs" + + # this is the executable used for running the tests: + echo plumed:$plumed + + root=$($plumed_nompi info --root) + + if test -z "$root"; then + echo "root: $root" + echo "FAILURE: plumed executable not available" + exit 1 + fi if type -t plumed_custom_skip 1>/dev/null; then if plumed_custom_skip; then @@ -285,39 +287,17 @@ EOF } run() { - if ((mpiprocs > 0)); then - mpi="" - if $plumed_nompi config -q mpiexec; then - mpi="$($plumed_nompi config mpiexec)" - fi - if test -z "$mpi"; then - mpi="${PLUMED_MPIRUN:-mpirun}" - fi - mpi="$mpi -np $mpiprocs" - - if ! $plumed_nompi config -q has mpi; then - echo "NOT_APPLICABLE (MPI NOT INSTALLED)" - return 127 - fi - if [[ "$valgrind" != "env" ]]; then - echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" - return 127 - fi - else - - plumed="$plumed --no-mpi" - - fi - runcommand="$mpi $plumed" echo "running \"$runcommand ${args} > out 2> err\"" #here I need splitting $runcommand ${args} >out 2>err + returnvalue=$? if [[ -s err ]]; then echo "####stderr contains:####" cat err echo "########################" fi + return $returnvalue } check() { @@ -361,11 +341,10 @@ check() { return $exitcode } -#this trick make the pipe exit with failure code of any command +#this settings make the pipe exit with failure code of any command set -o pipefail -{ - - for runner in setup run check; do +{ + for runner in setupAndCheckMPI checkDependencies setup run check; do $runner rt=$? if [[ $rt != 0 ]] ; then @@ -373,6 +352,4 @@ set -o pipefail exit $rt fi done - - -} | tee report.txt \ No newline at end of file +} | tee report.txt From dd5a3d197e3d434b3582887f3d8b6481c044f61b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 8 Aug 2023 16:17:01 +0200 Subject: [PATCH 112/182] copied fixzeroes into run_ctests --- regtest/scripts/run_ctest | 144 +++++++++++++++++++++----------------- 1 file changed, 79 insertions(+), 65 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 06d3381fb9..f78ee078d8 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -1,59 +1,19 @@ #! /usr/bin/env bash -##########This will be deleted for debugging purpose########## -echo pwd: $PWD -############### -if test -n "$PLUMED_PREPEND_PATH"; then - PATH="$PLUMED_PREPEND_PATH:$PATH" -fi - -# this is the executable used for running the tests: -plumed=$1 -shift 1 -# this is the executable used for getting the configuration: -plumed_nompi="$plumed --no-mpi" - -mpi="" -plumed_needs="" -extra_files="" -export valgrind=env - -echo exe:$plumed -for i in "$@"; do - echo "* $i" -done - -while getopts "a:d:e:n:p:s:v:" option; do - echo "option $option : $OPTARG" - case "$option" in - #the directory with the source of the ttest - a) args=${OPTARG} ;; - d) dir=${OPTARG} ;; - e) extra_files=${OPTARG} ;; - n) plumed_needs=${OPTARG} ;; - p) mpiprocs=${OPTARG} ;; - #the plumed root directory - s) sourcedir=${OPTARG} ;; - #activates valgrind - v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; - *) - echo "ERROR: unknown argument" - exit 1 - ;; - esac -done - -echo "++ dir: $dir" -#if these works, there should not be reason to use config for the settings anymore -#but only for the functions plumed_regtest_after and plumed_regtest_before -echo "++ Test type: $type" -echo "++ Arguments: \"$args\"" -echo "++ Processors: $mpiprocs" -echo "++ Extra files: $extra_files" -echo "++ Plumed needs: $plumed_needs" - -setupAndCheckMPI(){ + +fixzeroes () { +file=$1 + +grep -q "\x00" "$file" && exit 0 + +sed "s/-\(0\.0*0 \)/ \1/g; + s/-\(0\.0*0$\)/ \1/g" "$file" > "$file.$$.tmp" +mv "$file.$$.tmp" "$file" + +} + +setupAndCheckMPI() { if ((mpiprocs > 0)); then - + if $plumed_nompi config -q mpiexec; then mpi="$($plumed_nompi config mpiexec)" fi @@ -77,8 +37,8 @@ setupAndCheckMPI(){ fi } -checkDependencies(){ - +checkDependencies() { + for need in $plumed_needs; do echo "Checking for $need" if ! $plumed_nompi config -q has $need; then @@ -121,11 +81,11 @@ setup() { if [ "$valgrind" = valgrind ]; then echo "using valgrind" fi - + rm -fr tmp mkdir tmp cd tmp || return 1 - + cp -f ${dir}/* . 2>/dev/null for file in $extra_files; do @@ -138,7 +98,7 @@ setup() { # this is the executable used for running the tests: echo plumed:$plumed - + root=$($plumed_nompi info --root) if test -z "$root"; then @@ -283,7 +243,7 @@ EOF echo "FAILURE: exit code $exitcode" return 1 fi - + } run() { @@ -309,10 +269,11 @@ check() { if ls *.reference >/dev/null; then for file in *.reference; do new="${file%.reference}" + echo "checking $new" if test -f "$new"; then - ${sourcedir}/regtest/scripts/fixzeroes.sh "$file" + fixzeroes "$file" cp "$new" "$new.zfix" - ${sourcedir}/regtest/scripts/fixzeroes.sh "$new.zfix" + fixzeroes "$new.zfix" DIFFOPT="" # this is to enforce ASCII check # I add this option since sometime on travis some of the diff files are not shown @@ -343,11 +304,64 @@ check() { #this settings make the pipe exit with failure code of any command set -o pipefail -{ - for runner in setupAndCheckMPI checkDependencies setup run check; do +{ + if test -n "$PLUMED_PREPEND_PATH"; then + PATH="$PLUMED_PREPEND_PATH:$PATH" + fi + + # this is the executable used for running the tests: + plumed=$1 + shift 1 + # this is the executable used for getting the configuration: + plumed_nompi="$plumed --no-mpi" + + mpi="" + plumed_needs="" + extra_files="" + export valgrind=env + + ##########This will be deleted for debugging purpose########## + echo pwd: $PWD + echo exe:$plumed + for i in "$@"; do + echo "* $i" + done + ############### + while getopts "a:d:e:n:p:s:v" option; do + ##########This will be deleted for debugging purpose########## + echo "option $option : $OPTARG" + ############### + case "$option" in + #the directory with the source of the ttest + a) args=${OPTARG} ;; + d) dir=${OPTARG} ;; + e) extra_files=${OPTARG} ;; + n) plumed_needs=${OPTARG} ;; + p) mpiprocs=${OPTARG} ;; + #the plumed root directory + s) sourcedir=${OPTARG} ;; + #activates valgrind + v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; + *) + echo "ERROR: unknown argument" + exit 1 + ;; + esac + done + + echo "++ dir: $dir" + #if these works, there should not be reason to use config for the settings anymore + #but only for the functions plumed_regtest_after and plumed_regtest_before + echo "++ Test type: $type" + echo "++ Arguments: \"$args\"" + echo "++ Processors: $mpiprocs" + echo "++ Extra files: $extra_files" + echo "++ Plumed needs: $plumed_needs" + #this runs the different set ups function, the test and the checks and communicate where something is going wrong + for runner in setupAndCheckMPI checkDependencies setup run check; do $runner rt=$? - if [[ $rt != 0 ]] ; then + if [[ $rt != 0 ]]; then echo "CAUSE: $runner exited with $rt" exit $rt fi From 23947b618d146e9c148b98f114af197e92a60b56 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 15:23:31 +0200 Subject: [PATCH 113/182] preparing for the future --- regtest/CMakeLists.txt | 32 +++++++++++++++++++++++++++----- regtest/basic/CMakeLists.txt | 2 +- regtest/scripts/run_ctest | 2 +- 3 files changed, 29 insertions(+), 7 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index bc5b02bc80..cdba9fba26 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -7,22 +7,42 @@ endif() #set (failRegex "FAILURE;ERROR;WARNING") set (failRegex "FAILURE;ERROR") +set(PLUMED_TEST_KNOWN_TYPES + #simplemd + driver + #sum_hills + #make + #plumed + #python +) + function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS") + set(multiValueArgs "EXTRAFILES;NEEDS;MODULES") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" # "${multiValueArgs}" "${ARGN}" ) set(args ${PLUMED_TEST_ARGS}) - set(testname ${PLUMED_TEST_NAME}) + set(testname ${TEST_DIR}-${PLUMED_TEST_NAME}) set(type ${PLUMED_TEST_TYPE}) - message("adding test ${testname}") - message("extra:${PLUMED_TEST_EXTRAFILES}") + message("Test ${testname}::adding test") + message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") + if(NOT PLUMED_TEST_TYPE) + message(FATAL_ERROR "Test ${testname}::Test need TYPE to be indicated") + endif() + + list(FIND PLUMED_TEST_KNOWN_TYPES ${type} TYPE_KNOWN) + if(TYPE_KNOWN EQUAL -1) + message(FATAL_ERROR + "Test ${testname}::Test TYPE \"${type}\" is not in the" + "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") + endif() + if(PLUMED_TEST_MPIPROCS) set(PLUMED_TEST_MPIPROCS "${PLUMED_TEST_MPIPROCS}") set(popt "-p") @@ -47,11 +67,13 @@ function(PLUMED_TEST) ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} + ) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" - SKIP_RETURN_CODE 127) + SKIP_RETURN_CODE 127 + LABELS ${TEST_DIR}) endfunction(PLUMED_TEST) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index 51b96481bf..8815fde64d 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -1,7 +1,7 @@ enable_testing() project(Basic) - +set(TEST_DIR "basic") add_subdirectory(rt15) add_subdirectory(rt40) add_subdirectory(rt40-mpi) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index f78ee078d8..fc04ee15ce 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -343,7 +343,7 @@ set -o pipefail #activates valgrind v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; *) - echo "ERROR: unknown argument" + echo "ERROR: unknown argument \"$option\"" exit 1 ;; esac From 6119d826100bcfbd2103533bb8b8a3a5fe8a5582 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 16:15:39 +0200 Subject: [PATCH 114/182] regtest_before adaptation seems to work --- regtest/basic/CMakeLists.txt | 2 + regtest/basic/rt-fix-226/CMakeLists.txt | 20 +++++++ .../basic/rt-fix-226/plumed_regtest_before | 7 +++ regtest/testConverter.sh | 54 +++++++++++++++++++ 4 files changed, 83 insertions(+) create mode 100644 regtest/basic/rt-fix-226/CMakeLists.txt create mode 100755 regtest/basic/rt-fix-226/plumed_regtest_before create mode 100644 regtest/testConverter.sh diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index 8815fde64d..8b94f9faf6 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -2,6 +2,8 @@ enable_testing() project(Basic) set(TEST_DIR "basic") +#add_subdirectory(rt-chdir) +add_subdirectory(rt-fix-226) add_subdirectory(rt15) add_subdirectory(rt40) add_subdirectory(rt40-mpi) diff --git a/regtest/basic/rt-fix-226/CMakeLists.txt b/regtest/basic/rt-fix-226/CMakeLists.txt new file mode 100644 index 0000000000..7da17c8f57 --- /dev/null +++ b/regtest/basic/rt-fix-226/CMakeLists.txt @@ -0,0 +1,20 @@ +PLUMED_TEST(NAME rt-fix-226 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --length-units=A" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz --length-units=A" + +# this is to avoid storing a huge traj file +# just to have >100k atoms +function plumed_regtest_before(){ + awk 'BEGIN{ + n=100010; + print n + print 0,0,0 + for(i=1;i<=n;i++) print "Ar",i*0.001,i*0.001,i*0.001 + }' > traj.xyz +} + +]] ) diff --git a/regtest/basic/rt-fix-226/plumed_regtest_before b/regtest/basic/rt-fix-226/plumed_regtest_before new file mode 100755 index 0000000000..002fe0f864 --- /dev/null +++ b/regtest/basic/rt-fix-226/plumed_regtest_before @@ -0,0 +1,7 @@ +#! /usr/bin/env bash +awk 'BEGIN{ +n=100010 +print n +print 0,0,0 +for(i=1;i<=n;i++) print "Ar",i*0.001,i*0.001,i*0.001 + }' > traj.xyz diff --git a/regtest/testConverter.sh b/regtest/testConverter.sh new file mode 100644 index 0000000000..094c9d8ee0 --- /dev/null +++ b/regtest/testConverter.sh @@ -0,0 +1,54 @@ +#!/bin/bash +source config + +#type->TYPE +##simplemd +##driver->Done +##sum_hills +##make +##plumed +##python + +#these need to be implemented +#PLUMED_ALLOW_SKIP_ON_TRAVIS +#plumed_language +#PLUMED_NUM_THREADS +#plumed_regtest_before +#plumed_regtest_after +for i in plumed_regtest_before plumed_regtest_after +do +if declare -f $i > /dev/null; then +#displaying the function +{ + echo "#! /usr/bin/env bash" + declare -f $i | head -n-1 | tail -n+3 | sed -e 's/;$//' -e 's/^ //' +} | tee $i +chmod +x "$i" +fi +done +name=${PWD##*/} +echo "" +{ + echo "PLUMED_TEST(NAME ${name} TYPE ${type}" + if [[ $arg ]]; then + echo "ARGS \"${arg}\"" + fi + if [[ $mpiprocs ]]; then + echo "MPIPROCS ${mpiprocs}" + fi + if [[ $plumed_modules ]]; then + echo "MODULES $plumed_modules" + fi + if [[ $plumed_needs ]]; then + echo "NEEDS $plumed_needs" + fi + if [[ $extra_files ]]; then + echo "EXTRAFILES $extra_files" + fi + echo ")" + echo "#the following variable is the original config file" + echo "set(originalConfig [[" + cat config + echo "]] )" +} | tee CMakeLists.txt + From d7bd2214007233a8ef3bc727aa4fa874316c8d48 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 16:18:42 +0200 Subject: [PATCH 115/182] regtest_after adaptation seems to work --- regtest/CMakeLists.txt | 3 ++- regtest/basic/CMakeLists.txt | 1 + regtest/basic/rt19/CMakeLists.txt | 21 +++++++++++++++++++++ regtest/basic/rt19/plumed_regtest_after | 5 +++++ 4 files changed, 29 insertions(+), 1 deletion(-) create mode 100644 regtest/basic/rt19/CMakeLists.txt create mode 100755 regtest/basic/rt19/plumed_regtest_after diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index cdba9fba26..3134aadc34 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -20,7 +20,7 @@ function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS;MODULES") + set(multiValueArgs "EXTRAFILES;NEEDS") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" @@ -66,6 +66,7 @@ function(PLUMED_TEST) ${popt} ${PLUMED_TEST_MPIPROCS} ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} + #${nopt} ${PLUMED_TEST_NEEDS} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index 8b94f9faf6..96d491dac7 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -5,6 +5,7 @@ set(TEST_DIR "basic") #add_subdirectory(rt-chdir) add_subdirectory(rt-fix-226) add_subdirectory(rt15) +add_subdirectory(rt19) add_subdirectory(rt40) add_subdirectory(rt40-mpi) add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/basic/rt19/CMakeLists.txt b/regtest/basic/rt19/CMakeLists.txt new file mode 100644 index 0000000000..04080cfc85 --- /dev/null +++ b/regtest/basic/rt19/CMakeLists.txt @@ -0,0 +1,21 @@ +PLUMED_TEST(NAME rt19 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" +NEEDS zlib +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=zlib +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" +extra_files="../../trajectories/trajectory.xyz" + +function plumed_regtest_after(){ + gunzip COLVAR.gz + gunzip COLVAR.res.gz + gunzip HH.gz + gunzip CC.gz +} + +]] ) diff --git a/regtest/basic/rt19/plumed_regtest_after b/regtest/basic/rt19/plumed_regtest_after new file mode 100755 index 0000000000..f99b04ff64 --- /dev/null +++ b/regtest/basic/rt19/plumed_regtest_after @@ -0,0 +1,5 @@ +#! /usr/bin/env bash +gunzip COLVAR.gz +gunzip COLVAR.res.gz +gunzip HH.gz +gunzip CC.gz From 069e648c44b717d3563ce1ab809d13ce687e05cb Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 16:19:30 +0200 Subject: [PATCH 116/182] forgot to commit the key feature --- regtest/scripts/run_ctest | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index fc04ee15ce..b9c3369f70 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -129,8 +129,8 @@ setup() { export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" export PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" fi - if type -t plumed_regtest_before 1>/dev/null; then - plumed_regtest_before + if [[ -x plumed_regtest_before ]]; then + ./plumed_regtest_before fi echo "*** mpi=${mpi}" @@ -261,8 +261,8 @@ run() { } check() { - if type -t plumed_regtest_after 1>/dev/null; then - plumed_regtest_after + if [[ -x plumed_regtest_after ]]; then + ./plumed_regtest_after fi exitcode=0 From 5f2ac3e26120c119801dca62473cbc809be10204 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 16:58:47 +0200 Subject: [PATCH 117/182] ctest can run the driver tests in the basic dir --- regtest/CMakeLists.txt | 7 +++--- regtest/basic/CMakeLists.txt | 18 ++++++++----- regtest/basic/rt-acc-1/CMakeLists.txt | 9 +++++++ regtest/basic/rt-atomic-units/CMakeLists.txt | 9 +++++++ regtest/basic/rt-backup-grid/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-chdir/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-chdir/plumed_regtest_before | 4 +++ .../basic/rt-close-structure/CMakeLists.txt | 10 ++++++++ .../basic/rt-combine-periodic/CMakeLists.txt | 9 +++++++ regtest/basic/rt-dhenergy/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-dhenergy2/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-dimer-0/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-dimer-1/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-dlp4/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-drift-1/CMakeLists.txt | 7 ++++++ regtest/basic/rt-drift-2/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-drift-3/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-drmsd/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-ermsd/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-ermsd2/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-errormessages/CMakeLists.txt | 8 ++++++ regtest/basic/rt-fametad-1/CMakeLists.txt | 9 +++++++ .../basic/rt-fametad-2-restart/CMakeLists.txt | 9 +++++++ regtest/basic/rt-fix-228/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-fix-229/CMakeLists.txt | 8 ++++++ regtest/basic/rt-fix-235/CMakeLists.txt | 8 ++++++ regtest/basic/rt-fix-371a/CMakeLists.txt | 25 +++++++++++++++++++ .../basic/rt-fix-371a/plumed_regtest_after | 2 ++ .../basic/rt-fix-371a/plumed_regtest_before | 7 ++++++ regtest/basic/rt-fix-371b/CMakeLists.txt | 8 ++++++ regtest/basic/rt-fix-371c/CMakeLists.txt | 8 ++++++ regtest/basic/rt-fix-420a/CMakeLists.txt | 9 +++++++ regtest/basic/rt-generalpath/CMakeLists.txt | 8 ++++++ regtest/basic/rt-ghbfix/CMakeLists.txt | 20 +++++++++++++++ regtest/basic/rt-ghbfix/plumed_regtest_before | 9 +++++++ regtest/basic/rt-ghost-1/CMakeLists.txt | 8 ++++++ regtest/basic/rt-ghost-2/CMakeLists.txt | 8 ++++++ regtest/basic/rt-hrex-0/CMakeLists.txt | 9 +++++++ regtest/basic/rt-hrex-1/CMakeLists.txt | 9 +++++++ regtest/basic/rt-hrex-2/CMakeLists.txt | 9 +++++++ regtest/basic/rt-hrex-3/CMakeLists.txt | 9 +++++++ regtest/basic/rt-hrex-4/CMakeLists.txt | 9 +++++++ regtest/basic/rt-lepton-asmjit/CMakeLists.txt | 23 +++++++++++++++++ .../rt-lepton-asmjit/plumed_regtest_before | 8 ++++++ regtest/basic/rt-lepton/CMakeLists.txt | 21 ++++++++++++++++ regtest/basic/rt-lepton/plumed_regtest_before | 8 ++++++ regtest/basic/rt-make-0/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-1/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-2/CMakeLists.txt | 8 ++++++ regtest/basic/rt-make-3/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-4/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-7/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-8/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-9/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-c-c++/CMakeLists.txt | 7 ++++++ regtest/basic/rt-make-c11/CMakeLists.txt | 10 ++++++++ .../basic/rt-make-exceptions/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-make-extracv/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-files/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-fortran/CMakeLists.txt | 17 +++++++++++++ .../rt-make-fortran/plumed_regtest_after | 2 ++ .../rt-make-fortran/plumed_regtest_before | 2 ++ .../basic/rt-make-fortran08/CMakeLists.txt | 14 +++++++++++ .../rt-make-fortran08/plumed_regtest_after | 2 ++ regtest/basic/rt-make-mw/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-namd/CMakeLists.txt | 6 +++++ regtest/basic/rt-make-threads/CMakeLists.txt | 8 ++++++ regtest/basic/rt-make-wrappers/CMakeLists.txt | 6 +++++ regtest/basic/rt-maxent-1/CMakeLists.txt | 8 ++++++ regtest/basic/rt-maxent-2/CMakeLists.txt | 8 ++++++ regtest/basic/rt-maxent-3/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-maxent-4/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-maxent-5/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-metad-numder/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-molfile-1/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-molfile-2/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-molfile-3/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-molfile-4/CMakeLists.txt | 8 ++++++ regtest/basic/rt-molfile-5/CMakeLists.txt | 8 ++++++ regtest/basic/rt-molfile-6/CMakeLists.txt | 8 ++++++ regtest/basic/rt-molinfo/CMakeLists.txt | 8 ++++++ .../rt-moving-restraint-pbc/CMakeLists.txt | 9 +++++++ regtest/basic/rt-mpi0/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi1/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi10/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-mpi2/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi2sync/CMakeLists.txt | 14 +++++++++++ regtest/basic/rt-mpi3/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi4/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi6/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi6b/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi6c/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-mpi6d/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi7/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-mpi7b/CMakeLists.txt | 17 +++++++++++++ regtest/basic/rt-mpi7b/plumed_regtest_after | 2 ++ regtest/basic/rt-mpi8/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-mpi9/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-multi-1/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-multirmsd/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-newline/CMakeLists.txt | 11 ++++++++ regtest/basic/rt-numder/CMakeLists.txt | 9 +++++++ regtest/basic/rt-numder2/CMakeLists.txt | 9 +++++++ .../basic/rt-pbmetadpf1-mpi/CMakeLists.txt | 12 +++++++++ regtest/basic/rt-pbmetadpf1/CMakeLists.txt | 10 ++++++++ regtest/basic/rt-pesmd/CMakeLists.txt | 8 ++++++ regtest/basic/rt-pesmd2/CMakeLists.txt | 8 ++++++ regtest/basic/rt-pesmd3/CMakeLists.txt | 8 ++++++ regtest/basic/rt-plumed-mpi/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt-plumed-mpi2/CMakeLists.txt | 14 +++++++++++ regtest/basic/rt-plumed/CMakeLists.txt | 16 ++++++++++++ regtest/basic/rt-plumed/plumed_regtest_before | 2 ++ .../basic/rt-projectiononaxis/CMakeLists.txt | 8 ++++++ regtest/basic/rt-simplemd0/CMakeLists.txt | 7 ++++++ regtest/basic/rt-simplemd1/CMakeLists.txt | 7 ++++++ regtest/basic/rt-simplemd2/CMakeLists.txt | 7 ++++++ .../rt-sum-hills-overflow/CMakeLists.txt | 9 +++++++ regtest/basic/rt-tg1/CMakeLists.txt | 8 ++++++ regtest/basic/rt-torsion/CMakeLists.txt | 9 +++++++ regtest/basic/rt-ttmetad0/CMakeLists.txt | 9 +++++++ regtest/basic/rt-ttmetad1/CMakeLists.txt | 9 +++++++ regtest/basic/rt-ttmetad2/CMakeLists.txt | 9 +++++++ regtest/basic/rt-vimsyntax/CMakeLists.txt | 9 +++++++ regtest/basic/rt-xdrfile-1/CMakeLists.txt | 8 ++++++ regtest/basic/rt-xdrfile-2/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt0/CMakeLists.txt | 11 ++++++++ regtest/basic/rt1-init-step/CMakeLists.txt | 12 +++++++++ regtest/basic/rt1/CMakeLists.txt | 12 +++++++++ regtest/basic/rt10-mpi/CMakeLists.txt | 15 +++++++++++ regtest/basic/rt10-restart/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt10/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt11-mpi/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt11/CMakeLists.txt | 11 ++++++++ regtest/basic/rt11b/CMakeLists.txt | 11 ++++++++ regtest/basic/rt11c/CMakeLists.txt | 11 ++++++++ regtest/basic/rt11d/CMakeLists.txt | 11 ++++++++ regtest/basic/rt11e/CMakeLists.txt | 11 ++++++++ regtest/basic/rt12/CMakeLists.txt | 11 ++++++++ regtest/basic/rt13/CMakeLists.txt | 11 ++++++++ regtest/basic/rt14/CMakeLists.txt | 11 ++++++++ regtest/basic/rt15/CMakeLists.txt | 21 ++++++++-------- regtest/basic/rt16/CMakeLists.txt | 11 ++++++++ regtest/basic/rt16b/CMakeLists.txt | 11 ++++++++ regtest/basic/rt16c/CMakeLists.txt | 11 ++++++++ regtest/basic/rt17/CMakeLists.txt | 11 ++++++++ regtest/basic/rt18/CMakeLists.txt | 11 ++++++++ regtest/basic/rt19-mpi/CMakeLists.txt | 20 +++++++++++++++ regtest/basic/rt19-mpi/plumed_regtest_after | 2 ++ regtest/basic/rt2/CMakeLists.txt | 11 ++++++++ regtest/basic/rt20/CMakeLists.txt | 9 +++++++ regtest/basic/rt20b/CMakeLists.txt | 9 +++++++ regtest/basic/rt21/CMakeLists.txt | 8 ++++++ regtest/basic/rt23/CMakeLists.txt | 9 +++++++ regtest/basic/rt24/CMakeLists.txt | 8 ++++++ regtest/basic/rt25/CMakeLists.txt | 10 ++++++++ regtest/basic/rt26/CMakeLists.txt | 10 ++++++++ regtest/basic/rt27/CMakeLists.txt | 10 ++++++++ regtest/basic/rt28/CMakeLists.txt | 8 ++++++ regtest/basic/rt3/CMakeLists.txt | 11 ++++++++ regtest/basic/rt30/CMakeLists.txt | 8 ++++++ regtest/basic/rt31/CMakeLists.txt | 8 ++++++ regtest/basic/rt32/CMakeLists.txt | 8 ++++++ regtest/basic/rt32b/CMakeLists.txt | 24 ++++++++++++++++++ regtest/basic/rt34/CMakeLists.txt | 11 ++++++++ regtest/basic/rt35/CMakeLists.txt | 11 ++++++++ regtest/basic/rt36/CMakeLists.txt | 11 ++++++++ regtest/basic/rt37/CMakeLists.txt | 10 ++++++++ regtest/basic/rt38/CMakeLists.txt | 10 ++++++++ regtest/basic/rt39-mpi/CMakeLists.txt | 12 +++++++++ regtest/basic/rt39/CMakeLists.txt | 10 ++++++++ regtest/basic/rt4/CMakeLists.txt | 11 ++++++++ regtest/basic/rt40-mpi/CMakeLists.txt | 19 ++++++-------- regtest/basic/rt40/CMakeLists.txt | 14 ++++++----- regtest/basic/rt41/CMakeLists.txt | 14 ++++++----- regtest/basic/rt42-matheval/CMakeLists.txt | 9 +++++++ regtest/basic/rt42/CMakeLists.txt | 15 ++++++----- regtest/basic/rt42b/CMakeLists.txt | 9 +++++++ regtest/basic/rt42c/CMakeLists.txt | 9 +++++++ regtest/basic/rt42d/CMakeLists.txt | 9 +++++++ regtest/basic/rt43/CMakeLists.txt | 11 ++++++++ regtest/basic/rt44/CMakeLists.txt | 11 ++++++++ regtest/basic/rt44b/CMakeLists.txt | 8 ++++++ regtest/basic/rt46/CMakeLists.txt | 11 ++++++++ regtest/basic/rt47/CMakeLists.txt | 9 +++++++ regtest/basic/rt48/CMakeLists.txt | 11 ++++++++ regtest/basic/rt49/CMakeLists.txt | 11 ++++++++ regtest/basic/rt5/CMakeLists.txt | 11 ++++++++ regtest/basic/rt50/CMakeLists.txt | 11 ++++++++ regtest/basic/rt51/CMakeLists.txt | 11 ++++++++ regtest/basic/rt52/CMakeLists.txt | 11 ++++++++ regtest/basic/rt54-xdrfile/CMakeLists.txt | 10 ++++++++ regtest/basic/rt54/CMakeLists.txt | 8 ++++++ regtest/basic/rt55/CMakeLists.txt | 9 +++++++ regtest/basic/rt56/CMakeLists.txt | 10 ++++++++ regtest/basic/rt57/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt58/CMakeLists.txt | 10 ++++++++ regtest/basic/rt59/CMakeLists.txt | 10 ++++++++ regtest/basic/rt6/CMakeLists.txt | 11 ++++++++ regtest/basic/rt60-cregex/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt61-cregex/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt62-cregex/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt63-mpi/CMakeLists.txt | 10 ++++++++ regtest/basic/rt63/CMakeLists.txt | 8 ++++++ regtest/basic/rt63b/CMakeLists.txt | 8 ++++++ regtest/basic/rt63c-mpi/CMakeLists.txt | 10 ++++++++ regtest/basic/rt63c/CMakeLists.txt | 8 ++++++ regtest/basic/rt63d/CMakeLists.txt | 8 ++++++ regtest/basic/rt63e/CMakeLists.txt | 8 ++++++ regtest/basic/rt64-pca/CMakeLists.txt | 11 ++++++++ regtest/basic/rt65-mpi/CMakeLists.txt | 10 ++++++++ regtest/basic/rt65-rmsd2/CMakeLists.txt | 9 +++++++ regtest/basic/rt65/CMakeLists.txt | 8 ++++++ regtest/basic/rt66/CMakeLists.txt | 9 +++++++ regtest/basic/rt66b/CMakeLists.txt | 9 +++++++ regtest/basic/rt66dna/CMakeLists.txt | 10 ++++++++ regtest/basic/rt67-mpi/CMakeLists.txt | 11 ++++++++ regtest/basic/rt67/CMakeLists.txt | 9 +++++++ regtest/basic/rt68/CMakeLists.txt | 9 +++++++ regtest/basic/rt7/CMakeLists.txt | 11 ++++++++ regtest/basic/rt70/CMakeLists.txt | 8 ++++++ regtest/basic/rt71/CMakeLists.txt | 8 ++++++ regtest/basic/rt71b/CMakeLists.txt | 8 ++++++ regtest/basic/rt71c/CMakeLists.txt | 8 ++++++ regtest/basic/rt72/CMakeLists.txt | 8 ++++++ regtest/basic/rt73/CMakeLists.txt | 11 ++++++++ regtest/basic/rt74/CMakeLists.txt | 11 ++++++++ regtest/basic/rt76/CMakeLists.txt | 11 ++++++++ regtest/basic/rt77-mpi/CMakeLists.txt | 11 ++++++++ regtest/basic/rt77/CMakeLists.txt | 9 +++++++ regtest/basic/rt78-mpi/CMakeLists.txt | 11 ++++++++ regtest/basic/rt8/CMakeLists.txt | 11 ++++++++ regtest/basic/rt80/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt81/CMakeLists.txt | 13 ++++++++++ regtest/basic/rt9/CMakeLists.txt | 11 ++++++++ 234 files changed, 2326 insertions(+), 49 deletions(-) create mode 100644 regtest/basic/rt-acc-1/CMakeLists.txt create mode 100644 regtest/basic/rt-atomic-units/CMakeLists.txt create mode 100644 regtest/basic/rt-backup-grid/CMakeLists.txt create mode 100644 regtest/basic/rt-chdir/CMakeLists.txt create mode 100755 regtest/basic/rt-chdir/plumed_regtest_before create mode 100644 regtest/basic/rt-close-structure/CMakeLists.txt create mode 100644 regtest/basic/rt-combine-periodic/CMakeLists.txt create mode 100644 regtest/basic/rt-dhenergy/CMakeLists.txt create mode 100644 regtest/basic/rt-dhenergy2/CMakeLists.txt create mode 100644 regtest/basic/rt-dimer-0/CMakeLists.txt create mode 100644 regtest/basic/rt-dimer-1/CMakeLists.txt create mode 100644 regtest/basic/rt-dlp4/CMakeLists.txt create mode 100644 regtest/basic/rt-drift-1/CMakeLists.txt create mode 100644 regtest/basic/rt-drift-2/CMakeLists.txt create mode 100644 regtest/basic/rt-drift-3/CMakeLists.txt create mode 100644 regtest/basic/rt-drmsd/CMakeLists.txt create mode 100644 regtest/basic/rt-ermsd/CMakeLists.txt create mode 100644 regtest/basic/rt-ermsd2/CMakeLists.txt create mode 100644 regtest/basic/rt-errormessages/CMakeLists.txt create mode 100644 regtest/basic/rt-fametad-1/CMakeLists.txt create mode 100644 regtest/basic/rt-fametad-2-restart/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-228/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-229/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-235/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-371a/CMakeLists.txt create mode 100755 regtest/basic/rt-fix-371a/plumed_regtest_after create mode 100755 regtest/basic/rt-fix-371a/plumed_regtest_before create mode 100644 regtest/basic/rt-fix-371b/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-371c/CMakeLists.txt create mode 100644 regtest/basic/rt-fix-420a/CMakeLists.txt create mode 100644 regtest/basic/rt-generalpath/CMakeLists.txt create mode 100644 regtest/basic/rt-ghbfix/CMakeLists.txt create mode 100755 regtest/basic/rt-ghbfix/plumed_regtest_before create mode 100644 regtest/basic/rt-ghost-1/CMakeLists.txt create mode 100644 regtest/basic/rt-ghost-2/CMakeLists.txt create mode 100644 regtest/basic/rt-hrex-0/CMakeLists.txt create mode 100644 regtest/basic/rt-hrex-1/CMakeLists.txt create mode 100644 regtest/basic/rt-hrex-2/CMakeLists.txt create mode 100644 regtest/basic/rt-hrex-3/CMakeLists.txt create mode 100644 regtest/basic/rt-hrex-4/CMakeLists.txt create mode 100644 regtest/basic/rt-lepton-asmjit/CMakeLists.txt create mode 100755 regtest/basic/rt-lepton-asmjit/plumed_regtest_before create mode 100644 regtest/basic/rt-lepton/CMakeLists.txt create mode 100755 regtest/basic/rt-lepton/plumed_regtest_before create mode 100644 regtest/basic/rt-make-0/CMakeLists.txt create mode 100644 regtest/basic/rt-make-1/CMakeLists.txt create mode 100644 regtest/basic/rt-make-2/CMakeLists.txt create mode 100644 regtest/basic/rt-make-3/CMakeLists.txt create mode 100644 regtest/basic/rt-make-4/CMakeLists.txt create mode 100644 regtest/basic/rt-make-7/CMakeLists.txt create mode 100644 regtest/basic/rt-make-8/CMakeLists.txt create mode 100644 regtest/basic/rt-make-9/CMakeLists.txt create mode 100644 regtest/basic/rt-make-c-c++/CMakeLists.txt create mode 100644 regtest/basic/rt-make-c11/CMakeLists.txt create mode 100644 regtest/basic/rt-make-exceptions/CMakeLists.txt create mode 100644 regtest/basic/rt-make-extracv/CMakeLists.txt create mode 100644 regtest/basic/rt-make-files/CMakeLists.txt create mode 100644 regtest/basic/rt-make-fortran/CMakeLists.txt create mode 100755 regtest/basic/rt-make-fortran/plumed_regtest_after create mode 100755 regtest/basic/rt-make-fortran/plumed_regtest_before create mode 100644 regtest/basic/rt-make-fortran08/CMakeLists.txt create mode 100755 regtest/basic/rt-make-fortran08/plumed_regtest_after create mode 100644 regtest/basic/rt-make-mw/CMakeLists.txt create mode 100644 regtest/basic/rt-make-namd/CMakeLists.txt create mode 100644 regtest/basic/rt-make-threads/CMakeLists.txt create mode 100644 regtest/basic/rt-make-wrappers/CMakeLists.txt create mode 100644 regtest/basic/rt-maxent-1/CMakeLists.txt create mode 100644 regtest/basic/rt-maxent-2/CMakeLists.txt create mode 100644 regtest/basic/rt-maxent-3/CMakeLists.txt create mode 100644 regtest/basic/rt-maxent-4/CMakeLists.txt create mode 100644 regtest/basic/rt-maxent-5/CMakeLists.txt create mode 100644 regtest/basic/rt-metad-numder/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-1/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-2/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-3/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-4/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-5/CMakeLists.txt create mode 100644 regtest/basic/rt-molfile-6/CMakeLists.txt create mode 100644 regtest/basic/rt-molinfo/CMakeLists.txt create mode 100644 regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi0/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi1/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi10/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi2/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi2sync/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi3/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi4/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi6/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi6b/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi6c/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi6d/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi7/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi7b/CMakeLists.txt create mode 100755 regtest/basic/rt-mpi7b/plumed_regtest_after create mode 100644 regtest/basic/rt-mpi8/CMakeLists.txt create mode 100644 regtest/basic/rt-mpi9/CMakeLists.txt create mode 100644 regtest/basic/rt-multi-1/CMakeLists.txt create mode 100644 regtest/basic/rt-multirmsd/CMakeLists.txt create mode 100644 regtest/basic/rt-newline/CMakeLists.txt create mode 100644 regtest/basic/rt-numder/CMakeLists.txt create mode 100644 regtest/basic/rt-numder2/CMakeLists.txt create mode 100644 regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt-pbmetadpf1/CMakeLists.txt create mode 100644 regtest/basic/rt-pesmd/CMakeLists.txt create mode 100644 regtest/basic/rt-pesmd2/CMakeLists.txt create mode 100644 regtest/basic/rt-pesmd3/CMakeLists.txt create mode 100644 regtest/basic/rt-plumed-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt-plumed-mpi2/CMakeLists.txt create mode 100644 regtest/basic/rt-plumed/CMakeLists.txt create mode 100755 regtest/basic/rt-plumed/plumed_regtest_before create mode 100644 regtest/basic/rt-projectiononaxis/CMakeLists.txt create mode 100644 regtest/basic/rt-simplemd0/CMakeLists.txt create mode 100644 regtest/basic/rt-simplemd1/CMakeLists.txt create mode 100644 regtest/basic/rt-simplemd2/CMakeLists.txt create mode 100644 regtest/basic/rt-sum-hills-overflow/CMakeLists.txt create mode 100644 regtest/basic/rt-tg1/CMakeLists.txt create mode 100644 regtest/basic/rt-torsion/CMakeLists.txt create mode 100644 regtest/basic/rt-ttmetad0/CMakeLists.txt create mode 100644 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regtest/basic/rt28/CMakeLists.txt create mode 100644 regtest/basic/rt3/CMakeLists.txt create mode 100644 regtest/basic/rt30/CMakeLists.txt create mode 100644 regtest/basic/rt31/CMakeLists.txt create mode 100644 regtest/basic/rt32/CMakeLists.txt create mode 100644 regtest/basic/rt32b/CMakeLists.txt create mode 100644 regtest/basic/rt34/CMakeLists.txt create mode 100644 regtest/basic/rt35/CMakeLists.txt create mode 100644 regtest/basic/rt36/CMakeLists.txt create mode 100644 regtest/basic/rt37/CMakeLists.txt create mode 100644 regtest/basic/rt38/CMakeLists.txt create mode 100644 regtest/basic/rt39-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt39/CMakeLists.txt create mode 100644 regtest/basic/rt4/CMakeLists.txt create mode 100644 regtest/basic/rt42-matheval/CMakeLists.txt create mode 100644 regtest/basic/rt42b/CMakeLists.txt create mode 100644 regtest/basic/rt42c/CMakeLists.txt create mode 100644 regtest/basic/rt42d/CMakeLists.txt create mode 100644 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create mode 100644 regtest/basic/rt60-cregex/CMakeLists.txt create mode 100644 regtest/basic/rt61-cregex/CMakeLists.txt create mode 100644 regtest/basic/rt62-cregex/CMakeLists.txt create mode 100644 regtest/basic/rt63-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt63/CMakeLists.txt create mode 100644 regtest/basic/rt63b/CMakeLists.txt create mode 100644 regtest/basic/rt63c-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt63c/CMakeLists.txt create mode 100644 regtest/basic/rt63d/CMakeLists.txt create mode 100644 regtest/basic/rt63e/CMakeLists.txt create mode 100644 regtest/basic/rt64-pca/CMakeLists.txt create mode 100644 regtest/basic/rt65-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt65-rmsd2/CMakeLists.txt create mode 100644 regtest/basic/rt65/CMakeLists.txt create mode 100644 regtest/basic/rt66/CMakeLists.txt create mode 100644 regtest/basic/rt66b/CMakeLists.txt create mode 100644 regtest/basic/rt66dna/CMakeLists.txt create mode 100644 regtest/basic/rt67-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt67/CMakeLists.txt create mode 100644 regtest/basic/rt68/CMakeLists.txt create mode 100644 regtest/basic/rt7/CMakeLists.txt create mode 100644 regtest/basic/rt70/CMakeLists.txt create mode 100644 regtest/basic/rt71/CMakeLists.txt create mode 100644 regtest/basic/rt71b/CMakeLists.txt create mode 100644 regtest/basic/rt71c/CMakeLists.txt create mode 100644 regtest/basic/rt72/CMakeLists.txt create mode 100644 regtest/basic/rt73/CMakeLists.txt create mode 100644 regtest/basic/rt74/CMakeLists.txt create mode 100644 regtest/basic/rt76/CMakeLists.txt create mode 100644 regtest/basic/rt77-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt77/CMakeLists.txt create mode 100644 regtest/basic/rt78-mpi/CMakeLists.txt create mode 100644 regtest/basic/rt8/CMakeLists.txt create mode 100644 regtest/basic/rt80/CMakeLists.txt create mode 100644 regtest/basic/rt81/CMakeLists.txt create mode 100644 regtest/basic/rt9/CMakeLists.txt diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 3134aadc34..745fd6d525 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -29,8 +29,7 @@ function(PLUMED_TEST) set(args ${PLUMED_TEST_ARGS}) set(testname ${TEST_DIR}-${PLUMED_TEST_NAME}) set(type ${PLUMED_TEST_TYPE}) - message("Test ${testname}::adding test") - message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") + #message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") if(NOT PLUMED_TEST_TYPE) message(FATAL_ERROR "Test ${testname}::Test need TYPE to be indicated") @@ -38,9 +37,10 @@ function(PLUMED_TEST) list(FIND PLUMED_TEST_KNOWN_TYPES ${type} TYPE_KNOWN) if(TYPE_KNOWN EQUAL -1) - message(FATAL_ERROR + message(WARNING #FATAL_ERROR "Test ${testname}::Test TYPE \"${type}\" is not in the" "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") + return() endif() if(PLUMED_TEST_MPIPROCS) @@ -70,6 +70,7 @@ function(PLUMED_TEST) WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) + message("Test ${testname}::adding test") set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index 96d491dac7..c8c0391ccb 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -2,10 +2,16 @@ enable_testing() project(Basic) set(TEST_DIR "basic") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child}) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() #add_subdirectory(rt-chdir) -add_subdirectory(rt-fix-226) -add_subdirectory(rt15) -add_subdirectory(rt19) -add_subdirectory(rt40) -add_subdirectory(rt40-mpi) -add_subdirectory(rt42) \ No newline at end of file +# add_subdirectory(rt-fix-226) +# add_subdirectory(rt15) +# add_subdirectory(rt19) +# add_subdirectory(rt40) +# add_subdirectory(rt40-mpi) +# add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/basic/rt-acc-1/CMakeLists.txt b/regtest/basic/rt-acc-1/CMakeLists.txt new file mode 100644 index 0000000000..5759fce0ae --- /dev/null +++ b/regtest/basic/rt-acc-1/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-acc-1 TYPE driver +ARGS "--plumed plumed.dat --timestep 1.0 --trajectory-stride 0 --ixtc aladip.xtc" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 1.0 --trajectory-stride 0 --ixtc aladip.xtc" +]] ) diff --git a/regtest/basic/rt-atomic-units/CMakeLists.txt b/regtest/basic/rt-atomic-units/CMakeLists.txt new file mode 100644 index 0000000000..8e0ca32999 --- /dev/null +++ b/regtest/basic/rt-atomic-units/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-atomic-units TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A" +]] ) diff --git a/regtest/basic/rt-backup-grid/CMakeLists.txt b/regtest/basic/rt-backup-grid/CMakeLists.txt new file mode 100644 index 0000000000..d949284953 --- /dev/null +++ b/regtest/basic/rt-backup-grid/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-backup-grid TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-chdir/CMakeLists.txt b/regtest/basic/rt-chdir/CMakeLists.txt new file mode 100644 index 0000000000..1fb17b7482 --- /dev/null +++ b/regtest/basic/rt-chdir/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-chdir TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make + +function plumed_regtest_before() { +mkdir aa +touch aa/xx +touch aa/yy +} + +]] ) diff --git a/regtest/basic/rt-chdir/plumed_regtest_before b/regtest/basic/rt-chdir/plumed_regtest_before new file mode 100755 index 0000000000..3cc6f5f0d6 --- /dev/null +++ b/regtest/basic/rt-chdir/plumed_regtest_before @@ -0,0 +1,4 @@ +#! /usr/bin/env bash +mkdir aa +touch aa/xx +touch aa/yy diff --git a/regtest/basic/rt-close-structure/CMakeLists.txt b/regtest/basic/rt-close-structure/CMakeLists.txt new file mode 100644 index 0000000000..d66e6fc8dd --- /dev/null +++ b/regtest/basic/rt-close-structure/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-close-structure TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " +]] ) diff --git a/regtest/basic/rt-combine-periodic/CMakeLists.txt b/regtest/basic/rt-combine-periodic/CMakeLists.txt new file mode 100644 index 0000000000..ea93451417 --- /dev/null +++ b/regtest/basic/rt-combine-periodic/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-combine-periodic TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/basic/rt-dhenergy/CMakeLists.txt b/regtest/basic/rt-dhenergy/CMakeLists.txt new file mode 100644 index 0000000000..026d9618ef --- /dev/null +++ b/regtest/basic/rt-dhenergy/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-dhenergy TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-dhenergy2/CMakeLists.txt b/regtest/basic/rt-dhenergy2/CMakeLists.txt new file mode 100644 index 0000000000..00c37155e3 --- /dev/null +++ b/regtest/basic/rt-dhenergy2/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-dhenergy2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-dimer-0/CMakeLists.txt b/regtest/basic/rt-dimer-0/CMakeLists.txt new file mode 100644 index 0000000000..65483850f4 --- /dev/null +++ b/regtest/basic/rt-dimer-0/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-dimer-0 TYPE driver +ARGS "--plumed plumed.dat --mf_pdb aladip.pdb" +EXTRAFILES ../../trajectories/dimer/aladip.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_pdb aladip.pdb" +extra_files="../../trajectories/dimer/aladip.pdb" +]] ) diff --git a/regtest/basic/rt-dimer-1/CMakeLists.txt b/regtest/basic/rt-dimer-1/CMakeLists.txt new file mode 100644 index 0000000000..a36db78612 --- /dev/null +++ b/regtest/basic/rt-dimer-1/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-dimer-1 TYPE driver +ARGS "--plumed plumed.dat --mf_pdb aladip_wsol.pdb" +EXTRAFILES ../../trajectories/dimer/aladip_wsol.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_pdb aladip_wsol.pdb" +extra_files="../../trajectories/dimer/aladip_wsol.pdb" +]] ) diff --git a/regtest/basic/rt-dlp4/CMakeLists.txt b/regtest/basic/rt-dlp4/CMakeLists.txt new file mode 100644 index 0000000000..8c5abfc836 --- /dev/null +++ b/regtest/basic/rt-dlp4/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-dlp4 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --idlp4 HISTORY --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/dlp4/HISTORY +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --idlp4 HISTORY --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/dlp4/HISTORY" +]] ) diff --git a/regtest/basic/rt-drift-1/CMakeLists.txt b/regtest/basic/rt-drift-1/CMakeLists.txt new file mode 100644 index 0000000000..3983c47bae --- /dev/null +++ b/regtest/basic/rt-drift-1/CMakeLists.txt @@ -0,0 +1,7 @@ +PLUMED_TEST(NAME rt-drift-1 TYPE simplemd +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd + +]] ) diff --git a/regtest/basic/rt-drift-2/CMakeLists.txt b/regtest/basic/rt-drift-2/CMakeLists.txt new file mode 100644 index 0000000000..e62b4648ff --- /dev/null +++ b/regtest/basic/rt-drift-2/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-drift-2 TYPE driver +ARGS "--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" + +]] ) diff --git a/regtest/basic/rt-drift-3/CMakeLists.txt b/regtest/basic/rt-drift-3/CMakeLists.txt new file mode 100644 index 0000000000..dc8356ef2c --- /dev/null +++ b/regtest/basic/rt-drift-3/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-drift-3 TYPE driver +ARGS "--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-pd yes" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-pd yes" + +]] ) diff --git a/regtest/basic/rt-drmsd/CMakeLists.txt b/regtest/basic/rt-drmsd/CMakeLists.txt new file mode 100644 index 0000000000..fa7d1e4d38 --- /dev/null +++ b/regtest/basic/rt-drmsd/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-drmsd TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-ermsd/CMakeLists.txt b/regtest/basic/rt-ermsd/CMakeLists.txt new file mode 100644 index 0000000000..d39d8165f0 --- /dev/null +++ b/regtest/basic/rt-ermsd/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-ermsd TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +#arg="--plumed plumed.dat --mf_xtc samples.xtc" +#arg="--plumed plumed.dat --igro broken.gro" +#arg="--plumed plumed.dat --igro before.gro" +arg="--plumed plumed.dat --mf_xtc traj.xtc" +]] ) diff --git a/regtest/basic/rt-ermsd2/CMakeLists.txt b/regtest/basic/rt-ermsd2/CMakeLists.txt new file mode 100644 index 0000000000..d545ddca88 --- /dev/null +++ b/regtest/basic/rt-ermsd2/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-ermsd2 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +#arg="--plumed plumed.dat --mf_xtc samples.xtc" +#arg="--plumed plumed.dat --igro broken.gro" +#arg="--plumed plumed.dat --igro before.gro" +arg="--plumed plumed.dat --mf_xtc traj.xtc" +]] ) diff --git a/regtest/basic/rt-errormessages/CMakeLists.txt b/regtest/basic/rt-errormessages/CMakeLists.txt new file mode 100644 index 0000000000..05c2c900fb --- /dev/null +++ b/regtest/basic/rt-errormessages/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-errormessages TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +# this is needed because we are explicitly checking some exception message +export PLUMED_STACK_TRACE=no +]] ) diff --git a/regtest/basic/rt-fametad-1/CMakeLists.txt b/regtest/basic/rt-fametad-1/CMakeLists.txt new file mode 100644 index 0000000000..123adf7eb2 --- /dev/null +++ b/regtest/basic/rt-fametad-1/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-fametad-1 TYPE driver +ARGS "--plumed plumed.dat --noatoms --timestep 1.0" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --noatoms --timestep 1.0" +]] ) diff --git a/regtest/basic/rt-fametad-2-restart/CMakeLists.txt b/regtest/basic/rt-fametad-2-restart/CMakeLists.txt new file mode 100644 index 0000000000..f7e66ebb94 --- /dev/null +++ b/regtest/basic/rt-fametad-2-restart/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-fametad-2-restart TYPE driver +ARGS "--plumed plumed.dat --noatoms --timestep 1.0 --initial-step 101" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --noatoms --timestep 1.0 --initial-step 101" +]] ) diff --git a/regtest/basic/rt-fix-228/CMakeLists.txt b/regtest/basic/rt-fix-228/CMakeLists.txt new file mode 100644 index 0000000000..f1174d2540 --- /dev/null +++ b/regtest/basic/rt-fix-228/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-fix-228 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --multi 2" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --multi 2" +]] ) diff --git a/regtest/basic/rt-fix-229/CMakeLists.txt b/regtest/basic/rt-fix-229/CMakeLists.txt new file mode 100644 index 0000000000..2c2b08cb74 --- /dev/null +++ b/regtest/basic/rt-fix-229/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-fix-229 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt-fix-235/CMakeLists.txt b/regtest/basic/rt-fix-235/CMakeLists.txt new file mode 100644 index 0000000000..44197a6256 --- /dev/null +++ b/regtest/basic/rt-fix-235/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-fix-235 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt-fix-371a/CMakeLists.txt b/regtest/basic/rt-fix-371a/CMakeLists.txt new file mode 100644 index 0000000000..1e190bcdde --- /dev/null +++ b/regtest/basic/rt-fix-371a/CMakeLists.txt @@ -0,0 +1,25 @@ +PLUMED_TEST(NAME rt-fix-371a TYPE plumed +ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pdbrenumber --ipdb in.pdb --opdb out.pdb" + +# this is to avoid storing a huge pdb file +# just to have >100k atoms +function plumed_regtest_before(){ + awk 'BEGIN{ + n=100100; + for(i=1;i<=n;i++) { + printf("ATOM 1 A XXX 2 %8.3f%8.3f%8.3f 1.00 1.00\n",(i%100)*0.01,(int(i/100)%100)*0.01,int(i/100000)%100*0.01); + } + }' > in.pdb +} + +function plumed_regtest_after(){ + tail -n 200 out.pdb > ref.pdb +} + + +]] ) diff --git a/regtest/basic/rt-fix-371a/plumed_regtest_after b/regtest/basic/rt-fix-371a/plumed_regtest_after new file mode 100755 index 0000000000..c332a3a244 --- /dev/null +++ b/regtest/basic/rt-fix-371a/plumed_regtest_after @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +tail -n 200 out.pdb > ref.pdb diff --git a/regtest/basic/rt-fix-371a/plumed_regtest_before b/regtest/basic/rt-fix-371a/plumed_regtest_before new file mode 100755 index 0000000000..65a6776a8a --- /dev/null +++ b/regtest/basic/rt-fix-371a/plumed_regtest_before @@ -0,0 +1,7 @@ +#! /usr/bin/env bash +awk 'BEGIN{ +n=100100 +for(i=1;i<=n;i++) { + printf("ATOM 1 A XXX 2 %8.3f%8.3f%8.3f 1.00 1.00\n",(i%100)*0.01,(int(i/100)%100)*0.01,int(i/100000)%100*0.01) +} + }' > in.pdb diff --git a/regtest/basic/rt-fix-371b/CMakeLists.txt b/regtest/basic/rt-fix-371b/CMakeLists.txt new file mode 100644 index 0000000000..0e6f49a801 --- /dev/null +++ b/regtest/basic/rt-fix-371b/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-fix-371b TYPE plumed +ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb --firstatomnumber 99999" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pdbrenumber --ipdb in.pdb --opdb out.pdb --firstatomnumber 99999" +]] ) diff --git a/regtest/basic/rt-fix-371c/CMakeLists.txt b/regtest/basic/rt-fix-371c/CMakeLists.txt new file mode 100644 index 0000000000..312952ee80 --- /dev/null +++ b/regtest/basic/rt-fix-371c/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-fix-371c TYPE plumed +ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb --atomnumbers numbers.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pdbrenumber --ipdb in.pdb --opdb out.pdb --atomnumbers numbers.dat" +]] ) diff --git a/regtest/basic/rt-fix-420a/CMakeLists.txt b/regtest/basic/rt-fix-420a/CMakeLists.txt new file mode 100644 index 0000000000..e3ec6067e5 --- /dev/null +++ b/regtest/basic/rt-fix-420a/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-fix-420a TYPE sum_hills +ARGS "--hills HILLS --fmt %10.6f --min 0 --max 10 --spacing 0.1" +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test multiple input files +arg="--hills HILLS --fmt %10.6f --min 0 --max 10 --spacing 0.1" +]] ) diff --git a/regtest/basic/rt-generalpath/CMakeLists.txt b/regtest/basic/rt-generalpath/CMakeLists.txt new file mode 100644 index 0000000000..8b7512dc67 --- /dev/null +++ b/regtest/basic/rt-generalpath/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-generalpath TYPE driver +ARGS "--plumed path_test.dat --noatoms --timestep 2" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed path_test.dat --noatoms --timestep 2" +]] ) diff --git a/regtest/basic/rt-ghbfix/CMakeLists.txt b/regtest/basic/rt-ghbfix/CMakeLists.txt new file mode 100644 index 0000000000..ef5221df6b --- /dev/null +++ b/regtest/basic/rt-ghbfix/CMakeLists.txt @@ -0,0 +1,20 @@ +PLUMED_TEST(NAME rt-ghbfix TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver + +arg="--plumed plumed.dat --ixyz traj.xyz" + +function plumed_regtest_before(){ +awk 'BEGIN{ + for(i=1;i<=150;i++) { + print "2" + print "100 100 100" + print "X 0 0 0" + print "X 0 0",i*0.002 + } +}' > traj.xyz +} +]] ) diff --git a/regtest/basic/rt-ghbfix/plumed_regtest_before b/regtest/basic/rt-ghbfix/plumed_regtest_before new file mode 100755 index 0000000000..79624a09e0 --- /dev/null +++ b/regtest/basic/rt-ghbfix/plumed_regtest_before @@ -0,0 +1,9 @@ +#! /usr/bin/env bash +awk 'BEGIN{ + for(i=1;i<=150;i++) { +print "2" +print "100 100 100" +print "X 0 0 0" +print "X 0 0",i*0.002 + } +}' > traj.xyz diff --git a/regtest/basic/rt-ghost-1/CMakeLists.txt b/regtest/basic/rt-ghost-1/CMakeLists.txt new file mode 100644 index 0000000000..83a73c3fc0 --- /dev/null +++ b/regtest/basic/rt-ghost-1/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-ghost-1 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt-ghost-2/CMakeLists.txt b/regtest/basic/rt-ghost-2/CMakeLists.txt new file mode 100644 index 0000000000..930f703e8a --- /dev/null +++ b/regtest/basic/rt-ghost-2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-ghost-2 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt-hrex-0/CMakeLists.txt b/regtest/basic/rt-hrex-0/CMakeLists.txt new file mode 100644 index 0000000000..c62832eb6b --- /dev/null +++ b/regtest/basic/rt-hrex-0/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-hrex-0 TYPE plumed +ARGS "partial_tempering 0.5 < processed.top" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" +]] ) diff --git a/regtest/basic/rt-hrex-1/CMakeLists.txt b/regtest/basic/rt-hrex-1/CMakeLists.txt new file mode 100644 index 0000000000..5d3a36b1df --- /dev/null +++ b/regtest/basic/rt-hrex-1/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-hrex-1 TYPE plumed +ARGS "partial_tempering 0.5 < processed.top" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" +]] ) diff --git a/regtest/basic/rt-hrex-2/CMakeLists.txt b/regtest/basic/rt-hrex-2/CMakeLists.txt new file mode 100644 index 0000000000..9bb44174f0 --- /dev/null +++ b/regtest/basic/rt-hrex-2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-hrex-2 TYPE plumed +ARGS "partial_tempering 0.5 < processed.top" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" +]] ) diff --git a/regtest/basic/rt-hrex-3/CMakeLists.txt b/regtest/basic/rt-hrex-3/CMakeLists.txt new file mode 100644 index 0000000000..37e10e6c54 --- /dev/null +++ b/regtest/basic/rt-hrex-3/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-hrex-3 TYPE plumed +ARGS "partial_tempering 0.5 < processed.top" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" +]] ) diff --git a/regtest/basic/rt-hrex-4/CMakeLists.txt b/regtest/basic/rt-hrex-4/CMakeLists.txt new file mode 100644 index 0000000000..4caf727a9e --- /dev/null +++ b/regtest/basic/rt-hrex-4/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-hrex-4 TYPE plumed +ARGS "partial_tempering 0.5 < processed.top" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="partial_tempering 0.5 < processed.top" +]] ) diff --git a/regtest/basic/rt-lepton-asmjit/CMakeLists.txt b/regtest/basic/rt-lepton-asmjit/CMakeLists.txt new file mode 100644 index 0000000000..15da3d8b2a --- /dev/null +++ b/regtest/basic/rt-lepton-asmjit/CMakeLists.txt @@ -0,0 +1,23 @@ +PLUMED_TEST(NAME rt-lepton-asmjit TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +NEEDS asmjit +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=asmjit +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" + +export PLUMED_USE_ASMJIT=yes + +function plumed_regtest_before(){ +awk 'BEGIN{ + for(i=-50;i<=50;i++) { + print "1" + print "0 0 0" + print "X 0 0",i*0.1 + } +}' > traj.xyz +} +]] ) diff --git a/regtest/basic/rt-lepton-asmjit/plumed_regtest_before b/regtest/basic/rt-lepton-asmjit/plumed_regtest_before new file mode 100755 index 0000000000..0dbf8834f8 --- /dev/null +++ b/regtest/basic/rt-lepton-asmjit/plumed_regtest_before @@ -0,0 +1,8 @@ +#! /usr/bin/env bash +awk 'BEGIN{ + for(i=-50;i<=50;i++) { +print "1" +print "0 0 0" +print "X 0 0",i*0.1 + } +}' > traj.xyz diff --git a/regtest/basic/rt-lepton/CMakeLists.txt b/regtest/basic/rt-lepton/CMakeLists.txt new file mode 100644 index 0000000000..90bffff6ba --- /dev/null +++ b/regtest/basic/rt-lepton/CMakeLists.txt @@ -0,0 +1,21 @@ +PLUMED_TEST(NAME rt-lepton TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" + +export PLUMED_USE_ASMJIT=no + +function plumed_regtest_before(){ +awk 'BEGIN{ + for(i=-50;i<=50;i++) { + print "1" + print "0 0 0" + print "X 0 0",i*0.1 + } +}' > traj.xyz +} +]] ) diff --git a/regtest/basic/rt-lepton/plumed_regtest_before b/regtest/basic/rt-lepton/plumed_regtest_before new file mode 100755 index 0000000000..0dbf8834f8 --- /dev/null +++ b/regtest/basic/rt-lepton/plumed_regtest_before @@ -0,0 +1,8 @@ +#! /usr/bin/env bash +awk 'BEGIN{ + for(i=-50;i<=50;i++) { +print "1" +print "0 0 0" +print "X 0 0",i*0.1 + } +}' > traj.xyz diff --git a/regtest/basic/rt-make-0/CMakeLists.txt b/regtest/basic/rt-make-0/CMakeLists.txt new file mode 100644 index 0000000000..db78212047 --- /dev/null +++ b/regtest/basic/rt-make-0/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-0 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-1/CMakeLists.txt b/regtest/basic/rt-make-1/CMakeLists.txt new file mode 100644 index 0000000000..f9d1f83b5d --- /dev/null +++ b/regtest/basic/rt-make-1/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-1 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-2/CMakeLists.txt b/regtest/basic/rt-make-2/CMakeLists.txt new file mode 100644 index 0000000000..b9f12de03c --- /dev/null +++ b/regtest/basic/rt-make-2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-make-2 TYPE make +MPIPROCS 3 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=3 +type=make +]] ) diff --git a/regtest/basic/rt-make-3/CMakeLists.txt b/regtest/basic/rt-make-3/CMakeLists.txt new file mode 100644 index 0000000000..3aeb635fba --- /dev/null +++ b/regtest/basic/rt-make-3/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-3 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-4/CMakeLists.txt b/regtest/basic/rt-make-4/CMakeLists.txt new file mode 100644 index 0000000000..422c0f5b87 --- /dev/null +++ b/regtest/basic/rt-make-4/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-4 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-7/CMakeLists.txt b/regtest/basic/rt-make-7/CMakeLists.txt new file mode 100644 index 0000000000..94d9778dc3 --- /dev/null +++ b/regtest/basic/rt-make-7/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-7 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-8/CMakeLists.txt b/regtest/basic/rt-make-8/CMakeLists.txt new file mode 100644 index 0000000000..a3e499f396 --- /dev/null +++ b/regtest/basic/rt-make-8/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-8 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-9/CMakeLists.txt b/regtest/basic/rt-make-9/CMakeLists.txt new file mode 100644 index 0000000000..7460c15ea0 --- /dev/null +++ b/regtest/basic/rt-make-9/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-9 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-c-c++/CMakeLists.txt b/regtest/basic/rt-make-c-c++/CMakeLists.txt new file mode 100644 index 0000000000..84d88f30d4 --- /dev/null +++ b/regtest/basic/rt-make-c-c++/CMakeLists.txt @@ -0,0 +1,7 @@ +PLUMED_TEST(NAME rt-make-c-c++ TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +export PLUMED_STACK_TRACE=no +]] ) diff --git a/regtest/basic/rt-make-c11/CMakeLists.txt b/regtest/basic/rt-make-c11/CMakeLists.txt new file mode 100644 index 0000000000..5799e47467 --- /dev/null +++ b/regtest/basic/rt-make-c11/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-make-c11 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +plumed_language=c11 +# this is needed because we are explicitly checking some exception message +export PLUMED_STACK_TRACE=no + +]] ) diff --git a/regtest/basic/rt-make-exceptions/CMakeLists.txt b/regtest/basic/rt-make-exceptions/CMakeLists.txt new file mode 100644 index 0000000000..f00507eca8 --- /dev/null +++ b/regtest/basic/rt-make-exceptions/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-make-exceptions TYPE make +NEEDS dlopen cregex +) +#the following variable is the original config file +set(originalConfig [[ +type=make +plumed_needs="dlopen cregex" +# this is needed because we are explicitly checking some exception message +export PLUMED_STACK_TRACE=no +]] ) diff --git a/regtest/basic/rt-make-extracv/CMakeLists.txt b/regtest/basic/rt-make-extracv/CMakeLists.txt new file mode 100644 index 0000000000..089dca33fb --- /dev/null +++ b/regtest/basic/rt-make-extracv/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-extracv TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-files/CMakeLists.txt b/regtest/basic/rt-make-files/CMakeLists.txt new file mode 100644 index 0000000000..41e88a492a --- /dev/null +++ b/regtest/basic/rt-make-files/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-files TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-fortran/CMakeLists.txt b/regtest/basic/rt-make-fortran/CMakeLists.txt new file mode 100644 index 0000000000..2a9afb82c9 --- /dev/null +++ b/regtest/basic/rt-make-fortran/CMakeLists.txt @@ -0,0 +1,17 @@ +PLUMED_TEST(NAME rt-make-fortran TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +plumed_language=fortran + +function plumed_regtest_before(){ +grep -v "USE PLUMED_MODULE" test1.f90 | sed "s/TEST1/TEST2/" > test2.f90 +} + +function plumed_regtest_after(){ +# this should be empty since _ and __ names are not used +nm test1.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat +} + +]] ) diff --git a/regtest/basic/rt-make-fortran/plumed_regtest_after b/regtest/basic/rt-make-fortran/plumed_regtest_after new file mode 100755 index 0000000000..82267f01cf --- /dev/null +++ b/regtest/basic/rt-make-fortran/plumed_regtest_after @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +nm test1.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat diff --git a/regtest/basic/rt-make-fortran/plumed_regtest_before b/regtest/basic/rt-make-fortran/plumed_regtest_before new file mode 100755 index 0000000000..61f825b73f --- /dev/null +++ b/regtest/basic/rt-make-fortran/plumed_regtest_before @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +grep -v "USE PLUMED_MODULE" test1.f90 | sed "s/TEST1/TEST2/" > test2.f90 diff --git a/regtest/basic/rt-make-fortran08/CMakeLists.txt b/regtest/basic/rt-make-fortran08/CMakeLists.txt new file mode 100644 index 0000000000..60de387aa1 --- /dev/null +++ b/regtest/basic/rt-make-fortran08/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(NAME rt-make-fortran08 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +export PLUMED_STACK_TRACE=no +plumed_language=fortran08 + +function plumed_regtest_after(){ +# this should be empty since _ and __ names are not used +nm *.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat +} + +]] ) diff --git a/regtest/basic/rt-make-fortran08/plumed_regtest_after b/regtest/basic/rt-make-fortran08/plumed_regtest_after new file mode 100755 index 0000000000..e7ea68a655 --- /dev/null +++ b/regtest/basic/rt-make-fortran08/plumed_regtest_after @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +nm *.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat diff --git a/regtest/basic/rt-make-mw/CMakeLists.txt b/regtest/basic/rt-make-mw/CMakeLists.txt new file mode 100644 index 0000000000..78184ced5e --- /dev/null +++ b/regtest/basic/rt-make-mw/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-mw TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-namd/CMakeLists.txt b/regtest/basic/rt-make-namd/CMakeLists.txt new file mode 100644 index 0000000000..547220448d --- /dev/null +++ b/regtest/basic/rt-make-namd/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-namd TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-threads/CMakeLists.txt b/regtest/basic/rt-make-threads/CMakeLists.txt new file mode 100644 index 0000000000..9e94d43e55 --- /dev/null +++ b/regtest/basic/rt-make-threads/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-make-threads TYPE make +NEEDS molfile_plugins +) +#the following variable is the original config file +set(originalConfig [[ +type=make +plumed_needs=molfile_plugins +]] ) diff --git a/regtest/basic/rt-make-wrappers/CMakeLists.txt b/regtest/basic/rt-make-wrappers/CMakeLists.txt new file mode 100644 index 0000000000..69c92b43a4 --- /dev/null +++ b/regtest/basic/rt-make-wrappers/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(NAME rt-make-wrappers TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-maxent-1/CMakeLists.txt b/regtest/basic/rt-maxent-1/CMakeLists.txt new file mode 100644 index 0000000000..17ce8f047b --- /dev/null +++ b/regtest/basic/rt-maxent-1/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-maxent-1 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" +]] ) diff --git a/regtest/basic/rt-maxent-2/CMakeLists.txt b/regtest/basic/rt-maxent-2/CMakeLists.txt new file mode 100644 index 0000000000..272220c86b --- /dev/null +++ b/regtest/basic/rt-maxent-2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-maxent-2 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" +]] ) diff --git a/regtest/basic/rt-maxent-3/CMakeLists.txt b/regtest/basic/rt-maxent-3/CMakeLists.txt new file mode 100644 index 0000000000..28193ff16c --- /dev/null +++ b/regtest/basic/rt-maxent-3/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-maxent-3 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 6 --dump-forces-fmt=%8.4f" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 6 --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/basic/rt-maxent-4/CMakeLists.txt b/regtest/basic/rt-maxent-4/CMakeLists.txt new file mode 100644 index 0000000000..5a749a40df --- /dev/null +++ b/regtest/basic/rt-maxent-4/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-maxent-4 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f --debug-dd yes" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f --debug-dd yes" +]] ) diff --git a/regtest/basic/rt-maxent-5/CMakeLists.txt b/regtest/basic/rt-maxent-5/CMakeLists.txt new file mode 100644 index 0000000000..8845f4ae44 --- /dev/null +++ b/regtest/basic/rt-maxent-5/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-maxent-5 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.2f --debug-dd yes" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.2f --debug-dd yes" +]] ) diff --git a/regtest/basic/rt-metad-numder/CMakeLists.txt b/regtest/basic/rt-metad-numder/CMakeLists.txt new file mode 100644 index 0000000000..0c1dfa50a1 --- /dev/null +++ b/regtest/basic/rt-metad-numder/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-metad-numder TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --debug-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --debug-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-molfile-1/CMakeLists.txt b/regtest/basic/rt-molfile-1/CMakeLists.txt new file mode 100644 index 0000000000..c0d8065edc --- /dev/null +++ b/regtest/basic/rt-molfile-1/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-molfile-1 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%10.6f" +NEEDS molfile_plugins +EXTRAFILES ../../trajectories/molfile_plugin/traj.xtc ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=molfile_plugins +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/molfile_plugin/traj.xtc ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb " +]] ) diff --git a/regtest/basic/rt-molfile-2/CMakeLists.txt b/regtest/basic/rt-molfile-2/CMakeLists.txt new file mode 100644 index 0000000000..005ade8072 --- /dev/null +++ b/regtest/basic/rt-molfile-2/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-molfile-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_dcd traj.dcd --dump-forces forces --dump-forces-fmt=%10.6f" +NEEDS molfile_plugins +EXTRAFILES ../../trajectories/molfile_plugin/traj.dcd ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=molfile_plugins +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_dcd traj.dcd --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/molfile_plugin/traj.dcd ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb " +]] ) diff --git a/regtest/basic/rt-molfile-3/CMakeLists.txt b/regtest/basic/rt-molfile-3/CMakeLists.txt new file mode 100644 index 0000000000..bcdde8ffad --- /dev/null +++ b/regtest/basic/rt-molfile-3/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-molfile-3 TYPE driver +ARGS "--plumed plumed.dat --mf_xtc test.xtc" +NEEDS molfile_plugins +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=molfile_plugins +arg="--plumed plumed.dat --mf_xtc test.xtc" +]] ) diff --git a/regtest/basic/rt-molfile-4/CMakeLists.txt b/regtest/basic/rt-molfile-4/CMakeLists.txt new file mode 100644 index 0000000000..6c0ecff027 --- /dev/null +++ b/regtest/basic/rt-molfile-4/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-molfile-4 TYPE driver +ARGS "--plumed plumed.dat --mf_crd test.crd --natoms 2257" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_crd test.crd --natoms 2257" +]] ) diff --git a/regtest/basic/rt-molfile-5/CMakeLists.txt b/regtest/basic/rt-molfile-5/CMakeLists.txt new file mode 100644 index 0000000000..9acda37b41 --- /dev/null +++ b/regtest/basic/rt-molfile-5/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-molfile-5 TYPE driver +ARGS "--plumed plumed.dat --mf_crdbox test.crd --natoms 9560" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_crdbox test.crd --natoms 9560" +]] ) diff --git a/regtest/basic/rt-molfile-6/CMakeLists.txt b/regtest/basic/rt-molfile-6/CMakeLists.txt new file mode 100644 index 0000000000..b402b698ba --- /dev/null +++ b/regtest/basic/rt-molfile-6/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-molfile-6 TYPE driver +ARGS "--plumed plumed.dat --mf_pdb input.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --mf_pdb input.pdb" +]] ) diff --git a/regtest/basic/rt-molinfo/CMakeLists.txt b/regtest/basic/rt-molinfo/CMakeLists.txt new file mode 100644 index 0000000000..d6456db15b --- /dev/null +++ b/regtest/basic/rt-molinfo/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-molinfo TYPE driver +ARGS "--igro test.gro --plumed plumed.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--igro test.gro --plumed plumed.dat" +]] ) diff --git a/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt b/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt new file mode 100644 index 0000000000..915e3e4318 --- /dev/null +++ b/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-moving-restraint-pbc TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/basic/rt-mpi0/CMakeLists.txt b/regtest/basic/rt-mpi0/CMakeLists.txt new file mode 100644 index 0000000000..f269875253 --- /dev/null +++ b/regtest/basic/rt-mpi0/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi0 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-mpi1/CMakeLists.txt b/regtest/basic/rt-mpi1/CMakeLists.txt new file mode 100644 index 0000000000..ee23fedc4a --- /dev/null +++ b/regtest/basic/rt-mpi1/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi1 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-mpi10/CMakeLists.txt b/regtest/basic/rt-mpi10/CMakeLists.txt new file mode 100644 index 0000000000..587d708730 --- /dev/null +++ b/regtest/basic/rt-mpi10/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-mpi10 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 6 --debug-grex-log log.grex --initial-step 3" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 6 --debug-grex-log log.grex --initial-step 3" +]] ) diff --git a/regtest/basic/rt-mpi2/CMakeLists.txt b/regtest/basic/rt-mpi2/CMakeLists.txt new file mode 100644 index 0000000000..4fa75cf575 --- /dev/null +++ b/regtest/basic/rt-mpi2/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi2 TYPE driver +ARGS "--debug-dd yes --plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--debug-dd yes --plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-mpi2sync/CMakeLists.txt b/regtest/basic/rt-mpi2sync/CMakeLists.txt new file mode 100644 index 0000000000..c1163d40ca --- /dev/null +++ b/regtest/basic/rt-mpi2sync/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(NAME rt-mpi2sync TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" +extra_files="../../trajectories/trajectory.xyz" +export PLUMED_ASYNC_SHARE=no +]] ) diff --git a/regtest/basic/rt-mpi3/CMakeLists.txt b/regtest/basic/rt-mpi3/CMakeLists.txt new file mode 100644 index 0000000000..8fa4643ee1 --- /dev/null +++ b/regtest/basic/rt-mpi3/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi3 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +]] ) diff --git a/regtest/basic/rt-mpi4/CMakeLists.txt b/regtest/basic/rt-mpi4/CMakeLists.txt new file mode 100644 index 0000000000..8e3dde6085 --- /dev/null +++ b/regtest/basic/rt-mpi4/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi4 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +]] ) diff --git a/regtest/basic/rt-mpi6/CMakeLists.txt b/regtest/basic/rt-mpi6/CMakeLists.txt new file mode 100644 index 0000000000..c8caa626ad --- /dev/null +++ b/regtest/basic/rt-mpi6/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi6 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +# this is to enforce two threads +PLUMED_NUM_THREADS=1 +]] ) diff --git a/regtest/basic/rt-mpi6b/CMakeLists.txt b/regtest/basic/rt-mpi6b/CMakeLists.txt new file mode 100644 index 0000000000..e05a2b9f2c --- /dev/null +++ b/regtest/basic/rt-mpi6b/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi6b TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +MPIPROCS 3 +) +#the following variable is the original config file +set(originalConfig [[ +# this test duplicates test-mpi6 +# but uses 6 mpi procs and 2 threads (default on travis) +mpiprocs=3 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +]] ) diff --git a/regtest/basic/rt-mpi6c/CMakeLists.txt b/regtest/basic/rt-mpi6c/CMakeLists.txt new file mode 100644 index 0000000000..40f3caf6af --- /dev/null +++ b/regtest/basic/rt-mpi6c/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-mpi6c TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +MPIPROCS 3 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=3 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +]] ) diff --git a/regtest/basic/rt-mpi6d/CMakeLists.txt b/regtest/basic/rt-mpi6d/CMakeLists.txt new file mode 100644 index 0000000000..a9030724f4 --- /dev/null +++ b/regtest/basic/rt-mpi6d/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi6d TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +# this is to enforce two threads +PLUMED_NUM_THREADS=1 +]] ) diff --git a/regtest/basic/rt-mpi7/CMakeLists.txt b/regtest/basic/rt-mpi7/CMakeLists.txt new file mode 100644 index 0000000000..bd194c0caa --- /dev/null +++ b/regtest/basic/rt-mpi7/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-mpi7 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +MPIPROCS 3 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=3 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +]] ) diff --git a/regtest/basic/rt-mpi7b/CMakeLists.txt b/regtest/basic/rt-mpi7b/CMakeLists.txt new file mode 100644 index 0000000000..a080fb467a --- /dev/null +++ b/regtest/basic/rt-mpi7b/CMakeLists.txt @@ -0,0 +1,17 @@ +PLUMED_TEST(NAME rt-mpi7b TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +MPIPROCS 3 +NEEDS zlib +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=zlib +mpiprocs=3 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +function plumed_regtest_after(){ + gunzip *.gz +} + +]] ) diff --git a/regtest/basic/rt-mpi7b/plumed_regtest_after b/regtest/basic/rt-mpi7b/plumed_regtest_after new file mode 100755 index 0000000000..1645974d3e --- /dev/null +++ b/regtest/basic/rt-mpi7b/plumed_regtest_after @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +gunzip *.gz diff --git a/regtest/basic/rt-mpi8/CMakeLists.txt b/regtest/basic/rt-mpi8/CMakeLists.txt new file mode 100644 index 0000000000..d808c8cfea --- /dev/null +++ b/regtest/basic/rt-mpi8/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-mpi8 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +]] ) diff --git a/regtest/basic/rt-mpi9/CMakeLists.txt b/regtest/basic/rt-mpi9/CMakeLists.txt new file mode 100644 index 0000000000..a81f807045 --- /dev/null +++ b/regtest/basic/rt-mpi9/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-mpi9 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +MPIPROCS 3 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=3 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" +]] ) diff --git a/regtest/basic/rt-multi-1/CMakeLists.txt b/regtest/basic/rt-multi-1/CMakeLists.txt new file mode 100644 index 0000000000..74156397ab --- /dev/null +++ b/regtest/basic/rt-multi-1/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-multi-1 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --multi 3 --debug-forces ff" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz --multi 3 --debug-forces ff" +]] ) diff --git a/regtest/basic/rt-multirmsd/CMakeLists.txt b/regtest/basic/rt-multirmsd/CMakeLists.txt new file mode 100644 index 0000000000..0a3245f652 --- /dev/null +++ b/regtest/basic/rt-multirmsd/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-multirmsd TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-newline/CMakeLists.txt b/regtest/basic/rt-newline/CMakeLists.txt new file mode 100644 index 0000000000..ea38fa7dc4 --- /dev/null +++ b/regtest/basic/rt-newline/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt-newline TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-numder/CMakeLists.txt b/regtest/basic/rt-numder/CMakeLists.txt new file mode 100644 index 0000000000..255077de8b --- /dev/null +++ b/regtest/basic/rt-numder/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-numder TYPE driver +ARGS "--plumed plumed.dat --igro frame.gro --dump-forces-fmt %8.4f --debug-forces forces.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro frame.gro --dump-forces-fmt %8.4f --debug-forces forces.dat" +]] ) diff --git a/regtest/basic/rt-numder2/CMakeLists.txt b/regtest/basic/rt-numder2/CMakeLists.txt new file mode 100644 index 0000000000..cdfcbabd9e --- /dev/null +++ b/regtest/basic/rt-numder2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-numder2 TYPE driver +ARGS "--plumed plumed.dat --igro frame.gro --pdb masses.pdb --dump-forces-fmt %8.4f --debug-forces forces.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro frame.gro --pdb masses.pdb --dump-forces-fmt %8.4f --debug-forces forces.dat" +]] ) diff --git a/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt b/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt new file mode 100644 index 0000000000..79312ae13a --- /dev/null +++ b/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt-pbmetadpf1-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz"]] ) diff --git a/regtest/basic/rt-pbmetadpf1/CMakeLists.txt b/regtest/basic/rt-pbmetadpf1/CMakeLists.txt new file mode 100644 index 0000000000..15fe3173ab --- /dev/null +++ b/regtest/basic/rt-pbmetadpf1/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt-pbmetadpf1 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz"]] ) diff --git a/regtest/basic/rt-pesmd/CMakeLists.txt b/regtest/basic/rt-pesmd/CMakeLists.txt new file mode 100644 index 0000000000..2a0021affb --- /dev/null +++ b/regtest/basic/rt-pesmd/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-pesmd TYPE plumed +ARGS "pesmd input.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pesmd input.dat" +]] ) diff --git a/regtest/basic/rt-pesmd2/CMakeLists.txt b/regtest/basic/rt-pesmd2/CMakeLists.txt new file mode 100644 index 0000000000..271c5cb53b --- /dev/null +++ b/regtest/basic/rt-pesmd2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-pesmd2 TYPE plumed +ARGS "pesmd input.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pesmd input.dat" +]] ) diff --git a/regtest/basic/rt-pesmd3/CMakeLists.txt b/regtest/basic/rt-pesmd3/CMakeLists.txt new file mode 100644 index 0000000000..04257f1201 --- /dev/null +++ b/regtest/basic/rt-pesmd3/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-pesmd3 TYPE plumed +ARGS "pesmd input.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pesmd input.dat" +]] ) diff --git a/regtest/basic/rt-plumed-mpi/CMakeLists.txt b/regtest/basic/rt-plumed-mpi/CMakeLists.txt new file mode 100644 index 0000000000..1488747b5d --- /dev/null +++ b/regtest/basic/rt-plumed-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-plumed-mpi TYPE driver +ARGS "--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt-plumed-mpi2/CMakeLists.txt b/regtest/basic/rt-plumed-mpi2/CMakeLists.txt new file mode 100644 index 0000000000..21d49d58b4 --- /dev/null +++ b/regtest/basic/rt-plumed-mpi2/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(NAME rt-plumed-mpi2 TYPE driver +ARGS "--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +MPIPROCS 6 +EXTRAFILES ../rt-mpi3/traj* ../rt-mpi3/ff*.reference ../rt-mpi3/deriv*reference +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 + --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" +extra_files="../rt-mpi3/traj* ../rt-mpi3/ff*.reference ../rt-mpi3/deriv*reference" +]] ) diff --git a/regtest/basic/rt-plumed/CMakeLists.txt b/regtest/basic/rt-plumed/CMakeLists.txt new file mode 100644 index 0000000000..747dacadef --- /dev/null +++ b/regtest/basic/rt-plumed/CMakeLists.txt @@ -0,0 +1,16 @@ +PLUMED_TEST(NAME rt-plumed TYPE driver +ARGS "--plumed plumed.dat --ixyz ala12_trajectory.xyz --dump-forces ff --dump-full-virial --mc mc" +NEEDS dlopen +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=dlopen +# this is to test a different name +arg="--plumed plumed.dat --ixyz ala12_trajectory.xyz --dump-forces ff --dump-full-virial --mc mc" + +function plumed_regtest_before(){ + sed "s:@PLUMED_KERNEL@:$PLUMED_KERNEL:" plumed_template.dat > plumed.dat +} + +]] ) diff --git a/regtest/basic/rt-plumed/plumed_regtest_before b/regtest/basic/rt-plumed/plumed_regtest_before new file mode 100755 index 0000000000..966eb26a24 --- /dev/null +++ b/regtest/basic/rt-plumed/plumed_regtest_before @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +sed "s:@PLUMED_KERNEL@:$PLUMED_KERNEL:" plumed_template.dat > plumed.dat diff --git a/regtest/basic/rt-projectiononaxis/CMakeLists.txt b/regtest/basic/rt-projectiononaxis/CMakeLists.txt new file mode 100644 index 0000000000..1681d7135f --- /dev/null +++ b/regtest/basic/rt-projectiononaxis/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-projectiononaxis TYPE driver +ARGS "--plumed projection_test.dat --mf_xtc trial_path.xtc --pdb mc_file.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed projection_test.dat --mf_xtc trial_path.xtc --pdb mc_file.pdb" +]] ) diff --git a/regtest/basic/rt-simplemd0/CMakeLists.txt b/regtest/basic/rt-simplemd0/CMakeLists.txt new file mode 100644 index 0000000000..0e36f628ab --- /dev/null +++ b/regtest/basic/rt-simplemd0/CMakeLists.txt @@ -0,0 +1,7 @@ +PLUMED_TEST(NAME rt-simplemd0 TYPE simplemd +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd + +]] ) diff --git a/regtest/basic/rt-simplemd1/CMakeLists.txt b/regtest/basic/rt-simplemd1/CMakeLists.txt new file mode 100644 index 0000000000..9933af61ef --- /dev/null +++ b/regtest/basic/rt-simplemd1/CMakeLists.txt @@ -0,0 +1,7 @@ +PLUMED_TEST(NAME rt-simplemd1 TYPE simplemd +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd + +]] ) diff --git a/regtest/basic/rt-simplemd2/CMakeLists.txt b/regtest/basic/rt-simplemd2/CMakeLists.txt new file mode 100644 index 0000000000..70b84c4b0f --- /dev/null +++ b/regtest/basic/rt-simplemd2/CMakeLists.txt @@ -0,0 +1,7 @@ +PLUMED_TEST(NAME rt-simplemd2 TYPE simplemd +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd + +]] ) diff --git a/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt b/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt new file mode 100644 index 0000000000..10218896d9 --- /dev/null +++ b/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-sum-hills-overflow TYPE sum_hills +ARGS " --hills HILLS --fmt %12.7f --idw d1 --kt 0.1" +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test a different name +arg=" --hills HILLS --fmt %12.7f --idw d1 --kt 0.1" +]] ) diff --git a/regtest/basic/rt-tg1/CMakeLists.txt b/regtest/basic/rt-tg1/CMakeLists.txt new file mode 100644 index 0000000000..c270d640b3 --- /dev/null +++ b/regtest/basic/rt-tg1/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-tg1 TYPE driver +ARGS "--plumed plumed.dat --length-units A --ixyz tip3.A.xyz --pdb tip3.plumed.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --length-units A --ixyz tip3.A.xyz --pdb tip3.plumed.pdb" +]] ) diff --git a/regtest/basic/rt-torsion/CMakeLists.txt b/regtest/basic/rt-torsion/CMakeLists.txt new file mode 100644 index 0000000000..2da26ae644 --- /dev/null +++ b/regtest/basic/rt-torsion/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-torsion TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt-ttmetad0/CMakeLists.txt b/regtest/basic/rt-ttmetad0/CMakeLists.txt new file mode 100644 index 0000000000..528033e248 --- /dev/null +++ b/regtest/basic/rt-ttmetad0/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-ttmetad0 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +]] ) diff --git a/regtest/basic/rt-ttmetad1/CMakeLists.txt b/regtest/basic/rt-ttmetad1/CMakeLists.txt new file mode 100644 index 0000000000..b475cfb5ad --- /dev/null +++ b/regtest/basic/rt-ttmetad1/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-ttmetad1 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +]] ) diff --git a/regtest/basic/rt-ttmetad2/CMakeLists.txt b/regtest/basic/rt-ttmetad2/CMakeLists.txt new file mode 100644 index 0000000000..a39897f6cb --- /dev/null +++ b/regtest/basic/rt-ttmetad2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-ttmetad2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +]] ) diff --git a/regtest/basic/rt-vimsyntax/CMakeLists.txt b/regtest/basic/rt-vimsyntax/CMakeLists.txt new file mode 100644 index 0000000000..4ab7810d72 --- /dev/null +++ b/regtest/basic/rt-vimsyntax/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt-vimsyntax TYPE plumed +ARGS "vim2html --annotate-syntax plumed.dat annotation.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +# this is to test a different name +arg="vim2html --annotate-syntax plumed.dat annotation.dat" +]] ) diff --git a/regtest/basic/rt-xdrfile-1/CMakeLists.txt b/regtest/basic/rt-xdrfile-1/CMakeLists.txt new file mode 100644 index 0000000000..e975d5a2d3 --- /dev/null +++ b/regtest/basic/rt-xdrfile-1/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt-xdrfile-1 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 0 --timestep 0.005 --itrr traj.trr" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 0 --timestep 0.005 --itrr traj.trr" +]] ) diff --git a/regtest/basic/rt-xdrfile-2/CMakeLists.txt b/regtest/basic/rt-xdrfile-2/CMakeLists.txt new file mode 100644 index 0000000000..3ffdcdfee2 --- /dev/null +++ b/regtest/basic/rt-xdrfile-2/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt-xdrfile-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --itrr traj.trr --multi 2" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# here we read two files traj.0.trr and traj.1.trr +# the two trajectories have atoms in a different order so as to check that +# each processor is writing on the correct output files +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --itrr traj.trr --multi 2" +]] ) diff --git a/regtest/basic/rt0/CMakeLists.txt b/regtest/basic/rt0/CMakeLists.txt new file mode 100644 index 0000000000..b486b73d7a --- /dev/null +++ b/regtest/basic/rt0/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt0 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt1-init-step/CMakeLists.txt b/regtest/basic/rt1-init-step/CMakeLists.txt new file mode 100644 index 0000000000..ef9104ab4e --- /dev/null +++ b/regtest/basic/rt1-init-step/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt1-init-step TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --initial-step 10" +) +#the following variable is the original config file +set(originalConfig [[ +# this is a stupid test to verify that virial is computed properly +# notice that in the second conformation (fcc) one atom is slightly shifted +# to avoid problems with the numerical derivatives (it is exactly at the border between +# two images) +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --initial-step 10" +]] ) diff --git a/regtest/basic/rt1/CMakeLists.txt b/regtest/basic/rt1/CMakeLists.txt new file mode 100644 index 0000000000..c407cc8b7e --- /dev/null +++ b/regtest/basic/rt1/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt1 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +# this is a stupid test to verify that virial is computed properly +# notice that in the second conformation (fcc) one atom is slightly shifted +# to avoid problems with the numerical derivatives (it is exactly at the border between +# two images) +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/basic/rt10-mpi/CMakeLists.txt b/regtest/basic/rt10-mpi/CMakeLists.txt new file mode 100644 index 0000000000..b7c8ebd805 --- /dev/null +++ b/regtest/basic/rt10-mpi/CMakeLists.txt @@ -0,0 +1,15 @@ +PLUMED_TEST(NAME rt10-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +MPIPROCS 2 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt10-restart/CMakeLists.txt b/regtest/basic/rt10-restart/CMakeLists.txt new file mode 100644 index 0000000000..f350300644 --- /dev/null +++ b/regtest/basic/rt10-restart/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt10-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt10/CMakeLists.txt b/regtest/basic/rt10/CMakeLists.txt new file mode 100644 index 0000000000..86ed181a7e --- /dev/null +++ b/regtest/basic/rt10/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt10 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc + --box 5.0388,5.0388,5.0388" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc + --box 5.0388,5.0388,5.0388" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11-mpi/CMakeLists.txt b/regtest/basic/rt11-mpi/CMakeLists.txt new file mode 100644 index 0000000000..0ba7418c0f --- /dev/null +++ b/regtest/basic/rt11-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt11-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11/CMakeLists.txt b/regtest/basic/rt11/CMakeLists.txt new file mode 100644 index 0000000000..3a2c4927d4 --- /dev/null +++ b/regtest/basic/rt11/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt11 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11b/CMakeLists.txt b/regtest/basic/rt11b/CMakeLists.txt new file mode 100644 index 0000000000..4ba8bb6963 --- /dev/null +++ b/regtest/basic/rt11b/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt11b TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11c/CMakeLists.txt b/regtest/basic/rt11c/CMakeLists.txt new file mode 100644 index 0000000000..587381ff20 --- /dev/null +++ b/regtest/basic/rt11c/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt11c TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11d/CMakeLists.txt b/regtest/basic/rt11d/CMakeLists.txt new file mode 100644 index 0000000000..c77bdb8a24 --- /dev/null +++ b/regtest/basic/rt11d/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt11d TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt11e/CMakeLists.txt b/regtest/basic/rt11e/CMakeLists.txt new file mode 100644 index 0000000000..fac30fcb4f --- /dev/null +++ b/regtest/basic/rt11e/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt11e TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +]] ) diff --git a/regtest/basic/rt12/CMakeLists.txt b/regtest/basic/rt12/CMakeLists.txt new file mode 100644 index 0000000000..2eeedba45a --- /dev/null +++ b/regtest/basic/rt12/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt12 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt13/CMakeLists.txt b/regtest/basic/rt13/CMakeLists.txt new file mode 100644 index 0000000000..a5f83c7199 --- /dev/null +++ b/regtest/basic/rt13/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt13 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt14/CMakeLists.txt b/regtest/basic/rt14/CMakeLists.txt new file mode 100644 index 0000000000..ee25df8289 --- /dev/null +++ b/regtest/basic/rt14/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt14 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt15/CMakeLists.txt b/regtest/basic/rt15/CMakeLists.txt index 97c3a15713..beafd28416 100644 --- a/regtest/basic/rt15/CMakeLists.txt +++ b/regtest/basic/rt15/CMakeLists.txt @@ -1,11 +1,10 @@ -enable_testing() - -set(type "driver") -set (plmdarg --plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz) -set(plumed_needs "dlopen") - - -PLUMED_TEST(NAME rt15 - TYPE driver - ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" - NEEDS "dlopen") +PLUMED_TEST(NAME rt15 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +NEEDS dlopen +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs="dlopen" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt16/CMakeLists.txt b/regtest/basic/rt16/CMakeLists.txt new file mode 100644 index 0000000000..4650ce7b5a --- /dev/null +++ b/regtest/basic/rt16/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt16 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt16b/CMakeLists.txt b/regtest/basic/rt16b/CMakeLists.txt new file mode 100644 index 0000000000..3ecef415ee --- /dev/null +++ b/regtest/basic/rt16b/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt16b TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt16c/CMakeLists.txt b/regtest/basic/rt16c/CMakeLists.txt new file mode 100644 index 0000000000..a0b892220d --- /dev/null +++ b/regtest/basic/rt16c/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt16c TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --pdb test.pdb --charge-units=10 --mass-units=2" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this will multiply charges and masses by 10 and 2 +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --pdb test.pdb --charge-units=10 --mass-units=2" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt17/CMakeLists.txt b/regtest/basic/rt17/CMakeLists.txt new file mode 100644 index 0000000000..684b942b53 --- /dev/null +++ b/regtest/basic/rt17/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt17 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt18/CMakeLists.txt b/regtest/basic/rt18/CMakeLists.txt new file mode 100644 index 0000000000..f0ecb23677 --- /dev/null +++ b/regtest/basic/rt18/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt18 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt19-mpi/CMakeLists.txt b/regtest/basic/rt19-mpi/CMakeLists.txt new file mode 100644 index 0000000000..aaad307fc1 --- /dev/null +++ b/regtest/basic/rt19-mpi/CMakeLists.txt @@ -0,0 +1,20 @@ +PLUMED_TEST(NAME rt19-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +NEEDS zlib +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +plumed_needs=zlib +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +extra_files="../../trajectories/trajectory.xyz" + +function plumed_regtest_after(){ + gunzip *.gz +} + +]] ) diff --git a/regtest/basic/rt19-mpi/plumed_regtest_after b/regtest/basic/rt19-mpi/plumed_regtest_after new file mode 100755 index 0000000000..1645974d3e --- /dev/null +++ b/regtest/basic/rt19-mpi/plumed_regtest_after @@ -0,0 +1,2 @@ +#! /usr/bin/env bash +gunzip *.gz diff --git a/regtest/basic/rt2/CMakeLists.txt b/regtest/basic/rt2/CMakeLists.txt new file mode 100644 index 0000000000..c19f718244 --- /dev/null +++ b/regtest/basic/rt2/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt20/CMakeLists.txt b/regtest/basic/rt20/CMakeLists.txt new file mode 100644 index 0000000000..42cfd3a28d --- /dev/null +++ b/regtest/basic/rt20/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt20 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt20b/CMakeLists.txt b/regtest/basic/rt20b/CMakeLists.txt new file mode 100644 index 0000000000..7f9d08f5f0 --- /dev/null +++ b/regtest/basic/rt20b/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt20b TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt21/CMakeLists.txt b/regtest/basic/rt21/CMakeLists.txt new file mode 100644 index 0000000000..18332ee508 --- /dev/null +++ b/regtest/basic/rt21/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt21 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt23/CMakeLists.txt b/regtest/basic/rt23/CMakeLists.txt new file mode 100644 index 0000000000..325c9b35de --- /dev/null +++ b/regtest/basic/rt23/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt23 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt24/CMakeLists.txt b/regtest/basic/rt24/CMakeLists.txt new file mode 100644 index 0000000000..16098e0f02 --- /dev/null +++ b/regtest/basic/rt24/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt24 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt25/CMakeLists.txt b/regtest/basic/rt25/CMakeLists.txt new file mode 100644 index 0000000000..6bf6e03a6b --- /dev/null +++ b/regtest/basic/rt25/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt25 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt26/CMakeLists.txt b/regtest/basic/rt26/CMakeLists.txt new file mode 100644 index 0000000000..a6940f39fa --- /dev/null +++ b/regtest/basic/rt26/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt26 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt27/CMakeLists.txt b/regtest/basic/rt27/CMakeLists.txt new file mode 100644 index 0000000000..ac4d4830f7 --- /dev/null +++ b/regtest/basic/rt27/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt27 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt28/CMakeLists.txt b/regtest/basic/rt28/CMakeLists.txt new file mode 100644 index 0000000000..197af1f941 --- /dev/null +++ b/regtest/basic/rt28/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt28 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt3/CMakeLists.txt b/regtest/basic/rt3/CMakeLists.txt new file mode 100644 index 0000000000..c381ea336e --- /dev/null +++ b/regtest/basic/rt3/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt3 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt30/CMakeLists.txt b/regtest/basic/rt30/CMakeLists.txt new file mode 100644 index 0000000000..d3f56bfa99 --- /dev/null +++ b/regtest/basic/rt30/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt30 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt31/CMakeLists.txt b/regtest/basic/rt31/CMakeLists.txt new file mode 100644 index 0000000000..bb0e2deddc --- /dev/null +++ b/regtest/basic/rt31/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt31 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt32/CMakeLists.txt b/regtest/basic/rt32/CMakeLists.txt new file mode 100644 index 0000000000..76458c0ec0 --- /dev/null +++ b/regtest/basic/rt32/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt32 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt32b/CMakeLists.txt b/regtest/basic/rt32b/CMakeLists.txt new file mode 100644 index 0000000000..b9464f8594 --- /dev/null +++ b/regtest/basic/rt32b/CMakeLists.txt @@ -0,0 +1,24 @@ +PLUMED_TEST(NAME rt32b TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" + +function plumed_custom_skip() { + if test -n "$PLUMED_PYTHON_SELECT" ; then + export PLUMED_PYTHON_BIN="$PLUMED_PYTHON_SELECT" + return 1 + fi + for python_bin in python python2.7 python3.6 python3.7 ; do + if $python_bin -c "import MDAnalysis; import mdtraj" 2>/dev/null ; then + if [ $python_bin != python ] ; then + export PLUMED_PYTHON_BIN=$python_bin + fi + return 1 + fi + done + return 0 +} +]] ) diff --git a/regtest/basic/rt34/CMakeLists.txt b/regtest/basic/rt34/CMakeLists.txt new file mode 100644 index 0000000000..05668bab0c --- /dev/null +++ b/regtest/basic/rt34/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt34 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt35/CMakeLists.txt b/regtest/basic/rt35/CMakeLists.txt new file mode 100644 index 0000000000..780ec1b5dd --- /dev/null +++ b/regtest/basic/rt35/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt35 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat " + +]] ) diff --git a/regtest/basic/rt36/CMakeLists.txt b/regtest/basic/rt36/CMakeLists.txt new file mode 100644 index 0000000000..728e0bb9a4 --- /dev/null +++ b/regtest/basic/rt36/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt36 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt37/CMakeLists.txt b/regtest/basic/rt37/CMakeLists.txt new file mode 100644 index 0000000000..568ce246b2 --- /dev/null +++ b/regtest/basic/rt37/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt37 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat " +]] ) diff --git a/regtest/basic/rt38/CMakeLists.txt b/regtest/basic/rt38/CMakeLists.txt new file mode 100644 index 0000000000..1fe99ed06f --- /dev/null +++ b/regtest/basic/rt38/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt38 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat " +]] ) diff --git a/regtest/basic/rt39-mpi/CMakeLists.txt b/regtest/basic/rt39-mpi/CMakeLists.txt new file mode 100644 index 0000000000..e6f4bde08d --- /dev/null +++ b/regtest/basic/rt39-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(NAME rt39-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb " +]] ) diff --git a/regtest/basic/rt39/CMakeLists.txt b/regtest/basic/rt39/CMakeLists.txt new file mode 100644 index 0000000000..03dd3957e6 --- /dev/null +++ b/regtest/basic/rt39/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt39 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt4/CMakeLists.txt b/regtest/basic/rt4/CMakeLists.txt new file mode 100644 index 0000000000..b9ce1c5f15 --- /dev/null +++ b/regtest/basic/rt4/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt4 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt40-mpi/CMakeLists.txt b/regtest/basic/rt40-mpi/CMakeLists.txt index 9a28e02092..503a1ca444 100644 --- a/regtest/basic/rt40-mpi/CMakeLists.txt +++ b/regtest/basic/rt40-mpi/CMakeLists.txt @@ -1,15 +1,12 @@ -enable_testing() - -set(type "driver") -set (plmdarg --plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f) -# mpiprocs=2 -# type=driver -# arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" -# extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " - - PLUMED_TEST(NAME rt40-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 -EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb ) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " +]] ) diff --git a/regtest/basic/rt40/CMakeLists.txt b/regtest/basic/rt40/CMakeLists.txt index c6e49096fe..bce6fab5a2 100644 --- a/regtest/basic/rt40/CMakeLists.txt +++ b/regtest/basic/rt40/CMakeLists.txt @@ -1,6 +1,8 @@ -enable_testing() - -set(type "driver") -set (plmdarg --plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f) - -PLUMED_TEST(NAME rt40 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f") +PLUMED_TEST(NAME rt40 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/basic/rt41/CMakeLists.txt b/regtest/basic/rt41/CMakeLists.txt index cf19cb3e08..9e00146140 100644 --- a/regtest/basic/rt41/CMakeLists.txt +++ b/regtest/basic/rt41/CMakeLists.txt @@ -1,6 +1,8 @@ -enable_testing() - -set(type "driver") -set (plmdarg --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial) - -PLUMEDTEST(rt42 "driver --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial") +PLUMED_TEST(NAME rt41 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --noatoms" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --noatoms" +]] ) diff --git a/regtest/basic/rt42-matheval/CMakeLists.txt b/regtest/basic/rt42-matheval/CMakeLists.txt new file mode 100644 index 0000000000..78c5a7b970 --- /dev/null +++ b/regtest/basic/rt42-matheval/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt42-matheval TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt42/CMakeLists.txt b/regtest/basic/rt42/CMakeLists.txt index f9c3462213..e810fd54a6 100644 --- a/regtest/basic/rt42/CMakeLists.txt +++ b/regtest/basic/rt42/CMakeLists.txt @@ -1,6 +1,9 @@ -enable_testing() - -set(type "driver") -set (plmdarg --plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial) - -PLUMED_TEST(NAME rt42 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial") +PLUMED_TEST(NAME rt42 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt42b/CMakeLists.txt b/regtest/basic/rt42b/CMakeLists.txt new file mode 100644 index 0000000000..723fb95844 --- /dev/null +++ b/regtest/basic/rt42b/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt42b TYPE driver +ARGS "--plumed plumed.dat --igro trajectory.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro trajectory.gro" +]] ) diff --git a/regtest/basic/rt42c/CMakeLists.txt b/regtest/basic/rt42c/CMakeLists.txt new file mode 100644 index 0000000000..ff06c0188d --- /dev/null +++ b/regtest/basic/rt42c/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt42c TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt42d/CMakeLists.txt b/regtest/basic/rt42d/CMakeLists.txt new file mode 100644 index 0000000000..5da4930c44 --- /dev/null +++ b/regtest/basic/rt42d/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt42d TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt43/CMakeLists.txt b/regtest/basic/rt43/CMakeLists.txt new file mode 100644 index 0000000000..d1fa557deb --- /dev/null +++ b/regtest/basic/rt43/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt43 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt44/CMakeLists.txt b/regtest/basic/rt44/CMakeLists.txt new file mode 100644 index 0000000000..919d767942 --- /dev/null +++ b/regtest/basic/rt44/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt44 TYPE sum_hills +ARGS " --min -pi,pi --max -pi,pi --bin 99,99 --hills HILLS_t1 --fmt %12.7f" +EXTRAFILES ../../trajectories/HILLS_t1 +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test a different name +arg=" --min -pi,pi --max -pi,pi --bin 99,99 --hills HILLS_t1 --fmt %12.7f" +extra_files="../../trajectories/HILLS_t1" +]] ) diff --git a/regtest/basic/rt44b/CMakeLists.txt b/regtest/basic/rt44b/CMakeLists.txt new file mode 100644 index 0000000000..bb9af5134a --- /dev/null +++ b/regtest/basic/rt44b/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt44b TYPE sum_hills +ARGS " --min -pi,-pi --max pi,pi --bin 20,20 --hills HILLS --fmt %12.7f" +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +arg=" --min -pi,-pi --max pi,pi --bin 20,20 --hills HILLS --fmt %12.7f" +]] ) diff --git a/regtest/basic/rt46/CMakeLists.txt b/regtest/basic/rt46/CMakeLists.txt new file mode 100644 index 0000000000..dbc72607a5 --- /dev/null +++ b/regtest/basic/rt46/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt46 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz amyloid.xyz --dump-forces ff" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz amyloid.xyz --dump-forces ff" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt47/CMakeLists.txt b/regtest/basic/rt47/CMakeLists.txt new file mode 100644 index 0000000000..9ed26e0ad5 --- /dev/null +++ b/regtest/basic/rt47/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt47 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" +]] ) diff --git a/regtest/basic/rt48/CMakeLists.txt b/regtest/basic/rt48/CMakeLists.txt new file mode 100644 index 0000000000..9cb48a9473 --- /dev/null +++ b/regtest/basic/rt48/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt48 TYPE sum_hills +ARGS " --min -pi,pi --max -pi,pi --bin 49,49 --hills HILLS_t1a,HILLS_t1b --fmt %8.3f " +EXTRAFILES ../../trajectories/HILLS_t1a ../../trajectories/HILLS_t1b +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test multiple input files +arg=" --min -pi,pi --max -pi,pi --bin 49,49 --hills HILLS_t1a,HILLS_t1b --fmt %8.3f " +extra_files="../../trajectories/HILLS_t1a ../../trajectories/HILLS_t1b" +]] ) diff --git a/regtest/basic/rt49/CMakeLists.txt b/regtest/basic/rt49/CMakeLists.txt new file mode 100644 index 0000000000..74bd0b5ffa --- /dev/null +++ b/regtest/basic/rt49/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt49 TYPE sum_hills +ARGS " --hills HILLS_t1 --fmt %8.3f " +EXTRAFILES ../../trajectories/HILLS_t1 +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test automatic sizing +arg=" --hills HILLS_t1 --fmt %8.3f " +extra_files="../../trajectories/HILLS_t1 " +]] ) diff --git a/regtest/basic/rt5/CMakeLists.txt b/regtest/basic/rt5/CMakeLists.txt new file mode 100644 index 0000000000..e19fe41d74 --- /dev/null +++ b/regtest/basic/rt5/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt5 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt50/CMakeLists.txt b/regtest/basic/rt50/CMakeLists.txt new file mode 100644 index 0000000000..45d15cb704 --- /dev/null +++ b/regtest/basic/rt50/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt50 TYPE sum_hills +ARGS " --idw t1 --kt 0.6 --stride 300 --hills HILLS_t1 --fmt %8.3f " +EXTRAFILES ../../trajectories/HILLS_t1 +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test integration and formatting +arg=" --idw t1 --kt 0.6 --stride 300 --hills HILLS_t1 --fmt %8.3f " +extra_files="../../trajectories/HILLS_t1 " +]] ) diff --git a/regtest/basic/rt51/CMakeLists.txt b/regtest/basic/rt51/CMakeLists.txt new file mode 100644 index 0000000000..acdd5be25f --- /dev/null +++ b/regtest/basic/rt51/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt51 TYPE sum_hills +ARGS " --kt 0.6 --sigma 0.2,0.2 --bin 30,30 --histo HILLS_t1 --fmt %8.3f --outhisto correction.dat" +EXTRAFILES ../../trajectories/HILLS_t1 +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test the histogram correction +arg=" --kt 0.6 --sigma 0.2,0.2 --bin 30,30 --histo HILLS_t1 --fmt %8.3f --outhisto correction.dat" +extra_files="../../trajectories/HILLS_t1 " +]] ) diff --git a/regtest/basic/rt52/CMakeLists.txt b/regtest/basic/rt52/CMakeLists.txt new file mode 100644 index 0000000000..68a675cd19 --- /dev/null +++ b/regtest/basic/rt52/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt52 TYPE sum_hills +ARGS " --negbias --bin 30,30 --hills HILLS_t2 --fmt %8.3f " +EXTRAFILES ../../trajectories/HILLS_t2 +) +#the following variable is the original config file +set(originalConfig [[ +type=sum_hills +# this is to test the welltempered negbias +arg=" --negbias --bin 30,30 --hills HILLS_t2 --fmt %8.3f " +extra_files="../../trajectories/HILLS_t2 " +]] ) diff --git a/regtest/basic/rt54-xdrfile/CMakeLists.txt b/regtest/basic/rt54-xdrfile/CMakeLists.txt new file mode 100644 index 0000000000..b6646e4812 --- /dev/null +++ b/regtest/basic/rt54-xdrfile/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt54-xdrfile TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixtc traj.xtc" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# notice that this traj.xtc file is not properly read by molfile (mf_xtc) +# since it contains a generic cell +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixtc traj.xtc" +]] ) diff --git a/regtest/basic/rt54/CMakeLists.txt b/regtest/basic/rt54/CMakeLists.txt new file mode 100644 index 0000000000..9328981ea4 --- /dev/null +++ b/regtest/basic/rt54/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt54 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro" +]] ) diff --git a/regtest/basic/rt55/CMakeLists.txt b/regtest/basic/rt55/CMakeLists.txt new file mode 100644 index 0000000000..85bdb35b79 --- /dev/null +++ b/regtest/basic/rt55/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt55 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt56/CMakeLists.txt b/regtest/basic/rt56/CMakeLists.txt new file mode 100644 index 0000000000..c5fa7577f7 --- /dev/null +++ b/regtest/basic/rt56/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt56 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt57/CMakeLists.txt b/regtest/basic/rt57/CMakeLists.txt new file mode 100644 index 0000000000..8ae2c1bab2 --- /dev/null +++ b/regtest/basic/rt57/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt57 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro broken.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# traj broken.gro has been obtained doing: +# f: FIXEDATOM AT=0,0,0 +# WRAPAROUND ATOMS=1-24 AROUND=f +# DUMPATOMS ATOMS=1-24 FILE=broken.gro +# in order to test pbc reconstruction in PATHMSD +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro broken.gro" +]] ) diff --git a/regtest/basic/rt58/CMakeLists.txt b/regtest/basic/rt58/CMakeLists.txt new file mode 100644 index 0000000000..a622cb14e0 --- /dev/null +++ b/regtest/basic/rt58/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt58 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_5dec.gro " +EXTRAFILES ../../trajectories/grofiles/traj_5dec.gro ../../trajectories/grofiles/sugar.dat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_5dec.gro " +extra_files="../../trajectories/grofiles/traj_5dec.gro ../../trajectories/grofiles/sugar.dat " +]] ) diff --git a/regtest/basic/rt59/CMakeLists.txt b/regtest/basic/rt59/CMakeLists.txt new file mode 100644 index 0000000000..3c5aaf9118 --- /dev/null +++ b/regtest/basic/rt59/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt59 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_10dec.gro " +EXTRAFILES ../../trajectories/grofiles/traj_10dec.gro ../../trajectories/grofiles/sugar.dat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_10dec.gro " +extra_files="../../trajectories/grofiles/traj_10dec.gro ../../trajectories/grofiles/sugar.dat " +]] ) diff --git a/regtest/basic/rt6/CMakeLists.txt b/regtest/basic/rt6/CMakeLists.txt new file mode 100644 index 0000000000..7d3c7a03e8 --- /dev/null +++ b/regtest/basic/rt6/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt6 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt60-cregex/CMakeLists.txt b/regtest/basic/rt60-cregex/CMakeLists.txt new file mode 100644 index 0000000000..ec19dc286e --- /dev/null +++ b/regtest/basic/rt60-cregex/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt60-cregex TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +NEEDS cregex +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt61-cregex/CMakeLists.txt b/regtest/basic/rt61-cregex/CMakeLists.txt new file mode 100644 index 0000000000..d4d23c783b --- /dev/null +++ b/regtest/basic/rt61-cregex/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt61-cregex TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +NEEDS cregex +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt62-cregex/CMakeLists.txt b/regtest/basic/rt62-cregex/CMakeLists.txt new file mode 100644 index 0000000000..ecebab60b3 --- /dev/null +++ b/regtest/basic/rt62-cregex/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt62-cregex TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +NEEDS cregex +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/rt63-mpi/CMakeLists.txt b/regtest/basic/rt63-mpi/CMakeLists.txt new file mode 100644 index 0000000000..4277f4fcf3 --- /dev/null +++ b/regtest/basic/rt63-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt63-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --debug-dd yes" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +mpiprocs=2 +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --debug-dd yes" +]] ) diff --git a/regtest/basic/rt63/CMakeLists.txt b/regtest/basic/rt63/CMakeLists.txt new file mode 100644 index 0000000000..b08dac7e95 --- /dev/null +++ b/regtest/basic/rt63/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt63 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" +]] ) diff --git a/regtest/basic/rt63b/CMakeLists.txt b/regtest/basic/rt63b/CMakeLists.txt new file mode 100644 index 0000000000..554a2ea021 --- /dev/null +++ b/regtest/basic/rt63b/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt63b TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" +]] ) diff --git a/regtest/basic/rt63c-mpi/CMakeLists.txt b/regtest/basic/rt63c-mpi/CMakeLists.txt new file mode 100644 index 0000000000..cd391e00ac --- /dev/null +++ b/regtest/basic/rt63c-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt63c-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd yes" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +mpiprocs=2 +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd yes" +]] ) diff --git a/regtest/basic/rt63c/CMakeLists.txt b/regtest/basic/rt63c/CMakeLists.txt new file mode 100644 index 0000000000..da56968d9d --- /dev/null +++ b/regtest/basic/rt63c/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt63c TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" +]] ) diff --git a/regtest/basic/rt63d/CMakeLists.txt b/regtest/basic/rt63d/CMakeLists.txt new file mode 100644 index 0000000000..ccd67a889b --- /dev/null +++ b/regtest/basic/rt63d/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt63d TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%9.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%9.6f" +]] ) diff --git a/regtest/basic/rt63e/CMakeLists.txt b/regtest/basic/rt63e/CMakeLists.txt new file mode 100644 index 0000000000..384672f51d --- /dev/null +++ b/regtest/basic/rt63e/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt63e TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz traj.xyz --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz traj.xyz --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" +]] ) diff --git a/regtest/basic/rt64-pca/CMakeLists.txt b/regtest/basic/rt64-pca/CMakeLists.txt new file mode 100644 index 0000000000..d513d83be0 --- /dev/null +++ b/regtest/basic/rt64-pca/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt64-pca TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/pca/eigenvec.pdb ../../trajectories/pca/average.pdb ../../trajectories/pca/eigenvec1.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/pca/eigenvec.pdb ../../trajectories/pca/average.pdb ../../trajectories/pca/eigenvec1.pdb" +]] ) diff --git a/regtest/basic/rt65-mpi/CMakeLists.txt b/regtest/basic/rt65-mpi/CMakeLists.txt new file mode 100644 index 0000000000..52c1f0b72d --- /dev/null +++ b/regtest/basic/rt65-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt65-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces ff" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces ff" +]] ) diff --git a/regtest/basic/rt65-rmsd2/CMakeLists.txt b/regtest/basic/rt65-rmsd2/CMakeLists.txt new file mode 100644 index 0000000000..5730b3c53f --- /dev/null +++ b/regtest/basic/rt65-rmsd2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt65-rmsd2 TYPE make +EXTRAFILES ../../trajectories/rmsd/1GB1_mdl1.pdb ../../trajectories/rmsd/1GB1_mdl2.pdb ../../trajectories/rmsd/1GB1_mdl1_rototranslated.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=make +extra_files="../../trajectories/rmsd/1GB1_mdl1.pdb ../../trajectories/rmsd/1GB1_mdl2.pdb ../../trajectories/rmsd/1GB1_mdl1_rototranslated.pdb" +#arg=" 0 1 2 " +]] ) diff --git a/regtest/basic/rt65/CMakeLists.txt b/regtest/basic/rt65/CMakeLists.txt new file mode 100644 index 0000000000..3a15d34f2c --- /dev/null +++ b/regtest/basic/rt65/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt65 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt66/CMakeLists.txt b/regtest/basic/rt66/CMakeLists.txt new file mode 100644 index 0000000000..72e23874a5 --- /dev/null +++ b/regtest/basic/rt66/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt66 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt66b/CMakeLists.txt b/regtest/basic/rt66b/CMakeLists.txt new file mode 100644 index 0000000000..7e6cc016d9 --- /dev/null +++ b/regtest/basic/rt66b/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt66b TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt66dna/CMakeLists.txt b/regtest/basic/rt66dna/CMakeLists.txt new file mode 100644 index 0000000000..cba1b31868 --- /dev/null +++ b/regtest/basic/rt66dna/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(NAME rt66dna TYPE driver +ARGS "--igro 1bna.gro" +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +arg="--igro 1bna.gro" +]] ) diff --git a/regtest/basic/rt67-mpi/CMakeLists.txt b/regtest/basic/rt67-mpi/CMakeLists.txt new file mode 100644 index 0000000000..db0f911a67 --- /dev/null +++ b/regtest/basic/rt67-mpi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt67-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" +]] ) diff --git a/regtest/basic/rt67/CMakeLists.txt b/regtest/basic/rt67/CMakeLists.txt new file mode 100644 index 0000000000..34cdeae32a --- /dev/null +++ b/regtest/basic/rt67/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt67 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --kt 2.494339" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --kt 2.494339" +]] ) diff --git a/regtest/basic/rt68/CMakeLists.txt b/regtest/basic/rt68/CMakeLists.txt new file mode 100644 index 0000000000..63a1cda151 --- /dev/null +++ b/regtest/basic/rt68/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt68 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/basic/rt7/CMakeLists.txt b/regtest/basic/rt7/CMakeLists.txt new file mode 100644 index 0000000000..2097104ba8 --- /dev/null +++ b/regtest/basic/rt7/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt7 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt70/CMakeLists.txt b/regtest/basic/rt70/CMakeLists.txt new file mode 100644 index 0000000000..5e9f079518 --- /dev/null +++ b/regtest/basic/rt70/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt70 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/basic/rt71/CMakeLists.txt b/regtest/basic/rt71/CMakeLists.txt new file mode 100644 index 0000000000..8ccae3bede --- /dev/null +++ b/regtest/basic/rt71/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt71 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt71b/CMakeLists.txt b/regtest/basic/rt71b/CMakeLists.txt new file mode 100644 index 0000000000..5d6f0411f2 --- /dev/null +++ b/regtest/basic/rt71b/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt71b TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" +]] ) diff --git a/regtest/basic/rt71c/CMakeLists.txt b/regtest/basic/rt71c/CMakeLists.txt new file mode 100644 index 0000000000..0802a6edd4 --- /dev/null +++ b/regtest/basic/rt71c/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt71c TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial --debug-forces debugforces" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial --debug-forces debugforces" +]] ) diff --git a/regtest/basic/rt72/CMakeLists.txt b/regtest/basic/rt72/CMakeLists.txt new file mode 100644 index 0000000000..7c7e53dc3b --- /dev/null +++ b/regtest/basic/rt72/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(NAME rt72 TYPE driver +ARGS "--plumed plumed.dat --igro trpcage.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --igro trpcage.gro" +]] ) diff --git a/regtest/basic/rt73/CMakeLists.txt b/regtest/basic/rt73/CMakeLists.txt new file mode 100644 index 0000000000..d79683a67f --- /dev/null +++ b/regtest/basic/rt73/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt73 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt74/CMakeLists.txt b/regtest/basic/rt74/CMakeLists.txt new file mode 100644 index 0000000000..b8826dfaf1 --- /dev/null +++ b/regtest/basic/rt74/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt74 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt76/CMakeLists.txt b/regtest/basic/rt76/CMakeLists.txt new file mode 100644 index 0000000000..a9627a118b --- /dev/null +++ b/regtest/basic/rt76/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt76 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1000000000 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 1000000000 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt77-mpi/CMakeLists.txt b/regtest/basic/rt77-mpi/CMakeLists.txt new file mode 100644 index 0000000000..80e40bdb22 --- /dev/null +++ b/regtest/basic/rt77-mpi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt77-mpi TYPE driver +ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" +]] ) diff --git a/regtest/basic/rt77/CMakeLists.txt b/regtest/basic/rt77/CMakeLists.txt new file mode 100644 index 0000000000..5ff149e189 --- /dev/null +++ b/regtest/basic/rt77/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(NAME rt77 TYPE driver +ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" +]] ) diff --git a/regtest/basic/rt78-mpi/CMakeLists.txt b/regtest/basic/rt78-mpi/CMakeLists.txt new file mode 100644 index 0000000000..fc48b7efe2 --- /dev/null +++ b/regtest/basic/rt78-mpi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt78-mpi TYPE driver +ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.1f" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.1f" +]] ) diff --git a/regtest/basic/rt8/CMakeLists.txt b/regtest/basic/rt8/CMakeLists.txt new file mode 100644 index 0000000000..367da36a3b --- /dev/null +++ b/regtest/basic/rt8/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt8 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt80/CMakeLists.txt b/regtest/basic/rt80/CMakeLists.txt new file mode 100644 index 0000000000..e475317114 --- /dev/null +++ b/regtest/basic/rt80/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt80 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f + --box 5.0388,5.0388,5.0388" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/basic/rt81/CMakeLists.txt b/regtest/basic/rt81/CMakeLists.txt new file mode 100644 index 0000000000..29d0aef3a5 --- /dev/null +++ b/regtest/basic/rt81/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(NAME rt81 TYPE driver +ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +# this is to test a different name +arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" +# this is to enforce two threads +PLUMED_NUM_THREADS=1 +]] ) diff --git a/regtest/basic/rt9/CMakeLists.txt b/regtest/basic/rt9/CMakeLists.txt new file mode 100644 index 0000000000..9b64188dbf --- /dev/null +++ b/regtest/basic/rt9/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(NAME rt9 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) From 0f3e31a5b855412d19c93dd47d5ea0c4be217540 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 16:59:47 +0200 Subject: [PATCH 118/182] added the possibility to set up Labels for the tests --- regtest/CMakeLists.txt | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 745fd6d525..e52fcbcbd3 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -20,7 +20,7 @@ function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS") + set(multiValueArgs "EXTRAFILES;NEEDS;LABELS") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" @@ -72,10 +72,12 @@ function(PLUMED_TEST) ) message("Test ${testname}::adding test") + LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR}) +message(${PLUMED_TEST_LABELS}) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" SKIP_RETURN_CODE 127 - LABELS ${TEST_DIR}) + LABELS "${PLUMED_TEST_LABELS}") endfunction(PLUMED_TEST) From cecdae00faf74cd680dcba994be994949dd75c88 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 17:06:09 +0200 Subject: [PATCH 119/182] added the possibility to set up Labels for the tests --- regtest/CMakeLists.txt | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 745fd6d525..0d73a036c6 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -20,7 +20,7 @@ function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS") + set(multiValueArgs "EXTRAFILES;NEEDS;LABELS") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" @@ -72,10 +72,11 @@ function(PLUMED_TEST) ) message("Test ${testname}::adding test") + LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR}) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" SKIP_RETURN_CODE 127 - LABELS ${TEST_DIR}) + LABELS "${PLUMED_TEST_LABELS}") endfunction(PLUMED_TEST) From 3fa72df5296906d84a06cbc366123655896fe095 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 9 Aug 2023 17:39:52 +0200 Subject: [PATCH 120/182] small corrections --- regtest/CMakeLists.txt | 11 +++++++++-- regtest/scripts/run_ctest | 16 ++++++++++------ 2 files changed, 19 insertions(+), 8 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 0d73a036c6..22482b20ae 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -20,7 +20,7 @@ function(PLUMED_TEST) #I will then separate the different test types in driver, compile ecc... set(options "") set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS;LABELS") + set(multiValueArgs "EXTRAFILES;NEEDS;LABELS;MODULES") cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) # cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" @@ -58,6 +58,12 @@ function(PLUMED_TEST) set (nopt "-n") endif() + if(PLUMED_TEST_MODULES) + list(JOIN PLUMED_TEST_MODULES " " t) + set (PLUMED_TEST_MODULES ${t}) + set (mopt "-n") + endif() + add_test(NAME ${testname} COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest $ -a "${type} ${args}" @@ -66,13 +72,14 @@ function(PLUMED_TEST) ${popt} ${PLUMED_TEST_MPIPROCS} ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} - #${nopt} ${PLUMED_TEST_NEEDS} + ${mopt} ${PLUMED_TEST_MODULES} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) message("Test ${testname}::adding test") LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR}) + set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" SKIP_RETURN_CODE 127 diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index b9c3369f70..d027646fe7 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -266,7 +266,7 @@ check() { fi exitcode=0 - if ls *.reference >/dev/null; then + if ls ./*.reference >/dev/null; then for file in *.reference; do new="${file%.reference}" echo "checking $new" @@ -288,14 +288,12 @@ check() { echo "$out" } else - echo FAILURE - echo FILE $new does not exist + echo "FAILURE: FILE $new does not exist" exitcode=1 fi done else - echo WARNING - echo no file has been checked + echo "WARNING: no file has been checked" exitcode=2 fi @@ -303,6 +301,8 @@ check() { } #this settings make the pipe exit with failure code of any command +#so the program exits with the exit state of the scripta and not the +#one of tee set -o pipefail { if test -n "$PLUMED_PREPEND_PATH"; then @@ -316,8 +316,11 @@ set -o pipefail plumed_nompi="$plumed --no-mpi" mpi="" + args="" + plumed_modules="" plumed_needs="" extra_files="" + export valgrind=env ##########This will be deleted for debugging purpose########## @@ -327,7 +330,7 @@ set -o pipefail echo "* $i" done ############### - while getopts "a:d:e:n:p:s:v" option; do + while getopts "a:d:e:m:n:p:s:v" option; do ##########This will be deleted for debugging purpose########## echo "option $option : $OPTARG" ############### @@ -336,6 +339,7 @@ set -o pipefail a) args=${OPTARG} ;; d) dir=${OPTARG} ;; e) extra_files=${OPTARG} ;; + m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; #the plumed root directory From 9de41bcbf2df4241c20edd93bdff5e689e8c8873 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 11 Aug 2023 11:19:01 +0200 Subject: [PATCH 121/182] Added a new CLtool: config Squashed commit of the following: commit 4846be16e847ef11841f6f2449fa101aa28a6196 Author: Daniele Rapetti Date: Fri Aug 11 10:50:40 2023 +0200 more sane approach to config has commit d743cc3538baaa98efec01e1d8aecde138bf48fa Author: Daniele Rapetti Date: Fri Aug 11 10:34:03 2023 +0200 more sane approach to config module commit bf34d60c86ff9177afae0ba074e640e227e020fd Author: Daniele Rapetti Date: Thu Aug 10 17:40:36 2023 +0200 now the new config works with python and mpiexec commit 2572b4f6f226c44c520fabc5c0efa99239d5b7cd Author: Daniele Rapetti Date: Thu Aug 10 16:51:14 2023 +0200 the new plumed config now shows the options commit 2a78af8d303046285761b7e09892fbad63e256de Author: Daniele Rapetti Date: Thu Aug 10 12:52:53 2023 +0200 added the config cltool --- src/cltools/CLConfig.cpp | 183 +++++++++++++++++++++++++++++++++++++ src/cltools/CMakeLists.txt | 1 + src/config/Config.h | 11 +++ src/config/Config.inc.in | 42 +++++++++ src/lib/CMakeLists.txt | 47 +++++++++- 5 files changed, 283 insertions(+), 1 deletion(-) create mode 100644 src/cltools/CLConfig.cpp diff --git a/src/cltools/CLConfig.cpp b/src/cltools/CLConfig.cpp new file mode 100644 index 0000000000..abff606aeb --- /dev/null +++ b/src/cltools/CLConfig.cpp @@ -0,0 +1,183 @@ +/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Copyright (c) 2023 The plumed team + (see the PEOPLE file at the root of the distribution for a list of names) + + See http://www.plumed.org for more information. + + This file is part of plumed, version 2. + + plumed is free software: you can redistribute it and/or modify + it under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + plumed is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public License + along with plumed. If not, see . ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ +#include "CLTool.h" +#include "core/CLToolRegister.h" +#include "tools/Tools.h" +#include "config/Config.h" +#include +#include + +namespace PLMD { +namespace cltools { +//+PLUMEDOC TOOLS config +/* +This tool allows you to obtain information about your plumed intallation + +You can specify the information you require using the following command line +arguments + +\par Examples + +The following command returns 0 if the module core is installed. +\verbatim +plumed config has core +\endverbatim + +*/ +//+ENDPLUMEDOC + +class CLConfig: + public CLTool { +public: + static void registerKeywords( Keywords& keys ); + explicit CLConfig(const CLToolOptions& co ); + int main(FILE* in, FILE*out,Communicator& pc) override; + std::string description()const override { + return "provide informations about the compiled plumed configuration"; + } +}; + +PLUMED_REGISTER_CLTOOL(CLConfig,"config") + +void CLConfig::registerKeywords( Keywords& keys ) { + CLTool::registerKeywords( keys ); + keys.addFlag("-q",false,"don't write anything, just return true of false"); + keys.addFlag("--quiet",false,"don't write anything, just return true of false"); + //keys.addFlag("show",false,"dump a full configuration file"); + keys.add("optional","has", //[word1 [word2]..] + "check if plumed has the specified features"); + keys.add("optional","module", //[word1 [word2]..] + "check if plumed has the specified module enabled"); + keys.addFlag("python_bin",false,"write the path to the python bin and return " + "if plumed has been conmpiled with it"); + keys.addFlag("mpiexec",false,"write the path to the mpiexec bin and return if" + " plumed has been conmpiled with it"); + + //keys.addFlag("makefile_conf",false,"dumps the Makefile.conf file"); + +} + +CLConfig::CLConfig(const CLToolOptions& co ): + CLTool(co) +{ + inputdata=commandline; +} +int CLConfig::main(FILE* in, FILE*out,Communicator& pc) { + + bool quiet, q; + parseFlag("-q",q); + parseFlag("--quiet",quiet); + quiet|=q; + //parseFlag("-q/--quiet",quiet); + bool python_binMode; + parseFlag("python_bin",python_binMode); + bool mpiexecMode; + parseFlag("mpiexec",mpiexecMode); + std::string moduleCheck; + parse("module",moduleCheck); + bool moduleMode=moduleCheck.length()>0; + std::string featureCheck; + parse("has",featureCheck); + bool featureMode=featureCheck.length()>0; + if(moduleMode) { + switch (config::plumedHasModule(moduleCheck)) { + case config::presence::always : [[falltrough]]; + case config::presence::on : { + if (!quiet) { + std::fprintf(out,"%s on\n",moduleCheck.c_str()); + } + return 0; + } + break; + case config::presence::off: { + if (!quiet) { + std::fprintf(out,"%s off\n",moduleCheck.c_str()); + } + return 1; + } + break; + case config::presence::notFound : { + if (!quiet) { + std::fprintf(out,"%s not found\n",moduleCheck.c_str()); + } + return 1; + } + break; + } + } + + if(featureMode) { + switch (config::plumedHasFeature(featureCheck)) { + case config::presence::always : [[falltrough]];//this should not happen + case config::presence::on : { + if (!quiet) { + std::fprintf(out,"%s on\n",featureCheck.c_str()); + } + return 0; + } + break; + case config::presence::off: { + if (!quiet) { + std::fprintf(out,"%s off\n",featureCheck.c_str()); + } + return 1; + } + break; + case config::presence::notFound : { + if (!quiet) { + std::fprintf(out,"%s not found\n",featureCheck.c_str()); + } + return 1; + } + break; + } + } + + if (python_binMode) { + auto t=config::getPythonBin(); + if (!quiet) { + std::fprintf(out,"%s\n",t.c_str()); + } + if(t.length() > 0 && t != "Python_EXECUTABLE-NOTFOUND") { + return 0; + } + return 1; + } + if (mpiexecMode) { + auto t=config::getMPI_EXEC(); + if (!quiet) { + std::fprintf(out,"%s\n",t.c_str()); + } + if(t.length() > 0 && t != "MPIEXEC_EXECUTABLE-NOTFOUND") { + return 0; + } + return 1; + } + return 1; + // bool show; + // parseFlag("show",show); + // bool makefile_conf; + // parseFlag("makefile_conf",makefile_conf); + +} +} // namespace cltools +} // namespace PLMD \ No newline at end of file diff --git a/src/cltools/CMakeLists.txt b/src/cltools/CMakeLists.txt index 5f865f76d6..6c9a85ba2e 100644 --- a/src/cltools/CMakeLists.txt +++ b/src/cltools/CMakeLists.txt @@ -4,6 +4,7 @@ set (module_name "cltools") DECLAREPLUMEDMODULE(${module_name} ON SOURCES +CLConfig.cpp CLTool.cpp Completion.cpp Driver.cpp diff --git a/src/config/Config.h b/src/config/Config.h index c5d3a319b7..e18cf65a09 100644 --- a/src/config/Config.h +++ b/src/config/Config.h @@ -107,6 +107,17 @@ bool hasExternalMolfile(); bool hasZlib(); + +//stringviwe will be used with c++17 +enum class presence {always, on, off,notFound}; +//bool plumedHasFeature(std::string_view); +presence plumedHasFeature(std::string); +//bool plumedHasModule(std::string_view); +presence plumedHasModule(std::string); +presence plumedHasModuleDefault(std::string); +///returns the MPI executable, if plumed has been compiled with MPI +std::string getMPI_EXEC(); +std::string getPythonBin(); } } diff --git a/src/config/Config.inc.in b/src/config/Config.inc.in index 484679d1c2..d70674f0c5 100644 --- a/src/config/Config.inc.in +++ b/src/config/Config.inc.in @@ -24,6 +24,7 @@ #include "version.h" #include #include +#include namespace PLMD { namespace config { @@ -44,6 +45,14 @@ bool isInstalled() { return @ISINSTALLED@; } +std::string getMPI_EXEC(){ + return "@MPIEXEC_EXECUTABLE@"; +} + +std::string getPythonBin(){ + return "@Python_EXECUTABLE@"; +} + std::string getPlumedRoot() { char *env = std::getenv("PLUMED_ROOT"); std::string ss; @@ -177,7 +186,40 @@ std::string getCompilationTime() { return __TIME__; } +std::unordered_map plumedFeatures{ +#include "Config_Features.inc" +}; + +presence plumedHasFeature(std::string featureName){ + if (plumedFeatures.count(featureName)>0){ + return plumedFeatures[featureName]; + } + return presence::notFound; +} + +struct plumedModuleStatus{ + presence isPresent; + presence defaultStatus; +}; + +std::unordered_map plumedModules{ +#include "Config_Modules.inc" +}; +//#include "Config_lib.inc" +presence plumedHasModule(std::string moduleName){ + if (plumedModules.count(moduleName)>0){ + return plumedModules[moduleName].isPresent; + } + return presence::notFound; } +presence plumedHasModuleDefault(std::string moduleName){ + if (plumedModules.count(moduleName)>0){ + return plumedModules[moduleName].defaultStatus; + } + return presence::notFound; } +} //namespace config +} // namespace PLMD + diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 117bc0330e..e4b55e8bf4 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -98,7 +98,7 @@ __PLUMED_HAS_RTLD_DEFAULT __PLUMED_HAS_SUBPROCESS __PLUMED_HAS_ZLIB) macro(CHECKHASDEFINES module) - message("CHECKHASDEFINES ${module}") + #message("CHECKHASDEFINES ${module}") if(TARGET ${module}) get_target_property(module_has ${module} COMPILE_DEFINITIONS) foreach(def ${module_has}) @@ -191,6 +191,51 @@ mpiexec @MPIEXEC_EXECUTABLE_name@ ]] ) +set(listHASFeatures) + +foreach(t ${PLUMED_HAS_wip}) + string(REGEX REPLACE "__PLUMED_HAS_" "" t ${t}) + string(TOLOWER ${t} t) + LIST(APPEND listHASFeatures "{\"${t}\",presence::on}") +endforeach(t ${PLUMED_HAS_wip}) + +foreach(t ${PLUMED_HAS_not}) + string(REGEX REPLACE "__PLUMED_HAS_" "" t ${t}) + string(TOLOWER ${t} t) + LIST(APPEND listHASFeatures "{\"${t}\", presence::off}") +endforeach(t ${PLUMED_HAS_wip}) +list(SORT listHASFeatures) +list(JOIN listHASFeatures ",\n" listHASFeatures) + +file(CONFIGURE OUTPUT ../config/Config_Features.inc + CONTENT [[ +@listHASFeatures@ +]] +) + +set(listHASModules) +#reconstrunct the module for the Config_lib.inc +foreach(dir ${module_dirs}) + if(${module_default_${dir}} STREQUAL "always") + set (default "always") + set (status "always") + else() + set (status "${module_${dir}}") + set (default "${module_default_${dir}}") + endif() + set (temp "{\"${dir}\", {presence::${status}, presence::${default}}}") + string(TOLOWER ${temp} temp) + list(APPEND listHASModules ${temp}) +endforeach(dir ${module_dirs}) +#message("${listHASModules}") +list(JOIN listHASModules ",\n" listHASModules) + +file(CONFIGURE OUTPUT ../config/Config_Modules.inc + CONTENT [[ +@listHASModules@ +]] +) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/config.txt DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/src/config PERMISSIONS From 10a7d9aaa882cc8bb245aa58e7e25ddd5b6342ae Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 11 Aug 2023 12:22:05 +0200 Subject: [PATCH 122/182] added the plumed_custom_skip to the test converter --- regtest/basic/rt32b/CMakeLists.txt | 1 + regtest/basic/rt32b/plumed_custom_skip | 15 +++++++++++++++ regtest/scripts/run_ctest | 4 ++-- regtest/testConverter.sh | 20 +++++++++----------- 4 files changed, 27 insertions(+), 13 deletions(-) create mode 100755 regtest/basic/rt32b/plumed_custom_skip diff --git a/regtest/basic/rt32b/CMakeLists.txt b/regtest/basic/rt32b/CMakeLists.txt index b9464f8594..ab60b4fe7d 100644 --- a/regtest/basic/rt32b/CMakeLists.txt +++ b/regtest/basic/rt32b/CMakeLists.txt @@ -1,5 +1,6 @@ PLUMED_TEST(NAME rt32b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +LABELS python ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt32b/plumed_custom_skip b/regtest/basic/rt32b/plumed_custom_skip new file mode 100755 index 0000000000..aedf65aa90 --- /dev/null +++ b/regtest/basic/rt32b/plumed_custom_skip @@ -0,0 +1,15 @@ +#! /usr/bin/env bash +if test -n "$PLUMED_PYTHON_SELECT"; then + export PLUMED_PYTHON_BIN="$PLUMED_PYTHON_SELECT" + exit 1 +fi +for python_bin in python python2.7 python3.6 python3.7 +do + if $python_bin -c "import MDAnalysis; import mdtraj" 2> /dev/null; then + if [ $python_bin != python ]; then + export PLUMED_PYTHON_BIN=$python_bin + fi + exit 1 + fi +done +exit 0 diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index d027646fe7..e135dc0ed6 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -107,8 +107,8 @@ setup() { exit 1 fi - if type -t plumed_custom_skip 1>/dev/null; then - if plumed_custom_skip; then + if [[ -x plumed_custom_skip ]]; then + if ./plumed_custom_skip; then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then echo "NOT_APPLIABLE (plumed_custom_skip)" diff --git a/regtest/testConverter.sh b/regtest/testConverter.sh index 094c9d8ee0..deddd626f2 100644 --- a/regtest/testConverter.sh +++ b/regtest/testConverter.sh @@ -15,16 +15,15 @@ source config #PLUMED_NUM_THREADS #plumed_regtest_before #plumed_regtest_after -for i in plumed_regtest_before plumed_regtest_after -do -if declare -f $i > /dev/null; then -#displaying the function -{ - echo "#! /usr/bin/env bash" - declare -f $i | head -n-1 | tail -n+3 | sed -e 's/;$//' -e 's/^ //' -} | tee $i -chmod +x "$i" -fi +for i in plumed_regtest_before plumed_regtest_after plumed_custom_skip; do + if declare -f $i >/dev/null; then + #displaying the function + { + echo "#! /usr/bin/env bash" + declare -f $i | head -n-1 | tail -n+3 | sed -e 's/;$//' -e 's/^ //' -e 's/return/exit/' + } | tee $i + chmod +x "$i" + fi done name=${PWD##*/} echo "" @@ -51,4 +50,3 @@ echo "" cat config echo "]] )" } | tee CMakeLists.txt - From 48482ca0507dec05dd4c18fe4ea51f00acca562d Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 11 Aug 2023 16:50:04 +0200 Subject: [PATCH 123/182] Set up the base for exporting plumed --- CMakeLists.txt | 15 ++++++-- src/CMakeLists.txt | 58 +++++++++++++++++++++++-------- src/cmake/plumedCMakeMacros.cmake | 11 +----- src/config/CMakeLists.txt | 3 +- src/lib/CMakeLists.txt | 21 +++++++++++ src/lib/PlumedConfig.cmake.in | 11 ++++++ src/main/CMakeLists.txt | 11 ++++-- src/wrapper/CMakeLists.txt | 4 +-- 8 files changed, 101 insertions(+), 33 deletions(-) create mode 100644 src/lib/PlumedConfig.cmake.in diff --git a/CMakeLists.txt b/CMakeLists.txt index 6d34cf9042..605cc714ad 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -34,13 +34,24 @@ include(GNUInstallDirs) #this forces CMAKE_INSTALL_LIBDIR to be lib and not lib64 set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") #set(CMAKE_INSTALL_DOCDIR ${CMAKE_INSTALL_DATAROOTDIR}/doc/${program_name}) +set(DIRS_INCLUDE_INSTALL ${CMAKE_INSTALL_INCLUDEDIR}/plumed + CACHE PATH "Location of header files" ) +#set(LIB_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/lib +set(DIRS_LIB_INSTALL ${CMAKE_INSTALL_LIBDIR} + CACHE PATH "Location of library files" ) +set(DIRS_BIN_INSTALL ${CMAKE_INSTALL_BINDIR} + CACHE PATH "Location of executables" ) +set(DIRS_EXTRA_INSTALL ${CMAKE_INSTALL_LIBDIR}/plumed + CACHE PATH "Location of executables" ) +set(DIRS_CMAKE_INSTALL ${CMAKE_INSTALL_LIBDIR}/cmake/plumed + CACHE PATH "Location of executables" ) add_subdirectory(src) add_subdirectory(scripts) add_subdirectory(fortran) -enable_testing() -add_subdirectory(regtest) +#enable_testing() +#add_subdirectory(regtest) #add_subdirectory(vim) install(DIRECTORY patches diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 8930fb7cf2..2f4ae86c44 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -294,14 +294,42 @@ target_link_libraries(archiveplumedKernel PUBLIC ) #add_library(libplumedStatic OBJECT ${KernelTargets}) #target_link_libraries(libplumedStatic INTERFACE ${modulesForKernel}) +install (TARGETS PlumedDynamicWrapper PlumedStaticWrapper + EXPORT Plumed2WRAPPERS + ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} + LIBRARY DESTINATION ${DIRS_LIB_INSTALL} +) + install (TARGETS archiveplumedKernel sharedplumedKernel - ARCHIVE DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} - LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR} - ) + EXPORT Plumed2KERNELS + ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} + LIBRARY DESTINATION ${DIRS_LIB_INSTALL} +) add_subdirectory(main) add_subdirectory(lib) +install(EXPORT Plumed2WRAPPERS + FILE Plumed2WRAPPERS.cmake + NAMESPACE Plumed2:: + DESTINATION ${DIRS_CMAKE_INSTALL} +) +install(EXPORT Plumed2MODULES + FILE Plumed2MODULES.cmake + NAMESPACE Plumed2:: + DESTINATION ${DIRS_CMAKE_INSTALL} +) +install(EXPORT Plumed2KERNELS + FILE Plumed2KERNELS.cmake + NAMESPACE Plumed2:: + DESTINATION ${DIRS_CMAKE_INSTALL} +) +install(EXPORT Plumed2EXEC + FILE Plumed2EXEC.cmake + NAMESPACE Plumed2:: + DESTINATION ${DIRS_CMAKE_INSTALL} +) + #print_target_property(cltools COMPILE_DEFINITIONS) #print_target_property(molfile COMPILE_DEFINITIONS) @@ -390,18 +418,18 @@ target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) target_link_libraries(LinkStatic archiveplumedKernel PlumedStaticWrapper) target_link_libraries(LinkRuntime PlumedDynamicWrapper) -print_target_property(cltools COMPILE_DEFINITIONS) - -foreach(opt STATIC_LIBRARY_OPTIONS - INTERFACE_LINK_OPTIONS LINK_OPTIONS - INTERFACE_LINK_FLAGS LINK_FLAGS - INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS - INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS - INTERFACE_LINK_LIBRARIES LINK_LIBRARIES - INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES - ) -print_target_property(blas "${opt}" ) -endforeach() +include(CMakePrintHelpers) +cmake_print_properties(TARGETS cltools plumed_bin + PROPERTIES COMPILE_DEFINITIONS) + +cmake_print_properties(TARGETS blas PROPERTIES STATIC_LIBRARY_OPTIONS +INTERFACE_LINK_OPTIONS LINK_OPTIONS +INTERFACE_LINK_FLAGS LINK_FLAGS +INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS +INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS +INTERFACE_LINK_LIBRARIES LINK_LIBRARIES +INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES ) + message("PLUMED_LIBS: ${PLUMED_LIBS}") message("PLUMED_DYNAMIC_LIBS: ${PLUMED_DYNAMIC_LIBS}") diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index 7bb8a5edf4..f657515787 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -62,6 +62,7 @@ macro(DECLAREPLUMEDMODULE module_name default_status) PROPERTY PUBLIC_HEADER ${DECLAREPLUMEDMODULE_EXTRA_HEADERS}) endif() install (TARGETS ${module_name} + EXPORT Plumed2MODULES PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/plumed/${module_name} ) @@ -95,13 +96,3 @@ function(CONFIGSETTINGS module_name settingFlag) endif() endif(${settingFlag}) endfunction(CONFIGSETTINGS) - -function(print_target_property target_name property) - get_target_property(my${property} ${target_name} ${property}) - if (my${property}) - message("-- ${target_name} <${property}>: ${my${property}}") - else() - message("-- ${target_name} <${property}>:") - endif() - unset(my${property}) -endfunction(print_target_property) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 760e23fe7f..880a047f3d 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -382,7 +382,8 @@ add_custom_command(OUTPUT Makefile.conf.xxd set_property(TARGET Config APPEND PROPERTY PUBLIC_HEADER ${CMAKE_CURRENT_BINARY_DIR}/version.h Config.h) -install (TARGETS Config +install (TARGETS Config config + EXPORT Plumed2MODULES PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/config ) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 117bc0330e..0a1e76c0e4 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -257,3 +257,24 @@ foreach(type runtime shared static) CONTENT ${Plumed_inc} ) endforeach(type runtime shared static) + +include(CMakePackageConfigHelpers) + +configure_package_config_file( + PlumedConfig.cmake.in + Plumed2Config.cmake + INSTALL_DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/cmake/Plumed + PATH_VARS DIRS_INCLUDE_INSTALL + DIRS_LIB_INSTALL + DIRS_BIN_INSTALL + +) +write_basic_package_version_file(Plumed2ConfigVersion.cmake + VERSION ${PLUMED_VERSION_MAJOR}.${PLUMED_VERSION_MINOR}.${PLUMED_VERSION_PATCH} + #COMPATIBILITY + COMPATIBILITY SameMinorVersion +) + +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake + ${CMAKE_CURRENT_BINARY_DIR}/PlumedConfigVersion.cmake + DESTINATION ${LIB_INSTALL_DIR}/plumed/cmake ) \ No newline at end of file diff --git a/src/lib/PlumedConfig.cmake.in b/src/lib/PlumedConfig.cmake.in new file mode 100644 index 0000000000..72516f6404 --- /dev/null +++ b/src/lib/PlumedConfig.cmake.in @@ -0,0 +1,11 @@ +set(Plumed2_VERSION @PLUMED_VERSION_MAJOR@.@PLUMED_VERSION_MINOR@.@PLUMED_VERSION_PATCH@) + +@PACKAGE_INIT@ + +set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") +set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") +set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") + + + +check_required_components(Plumed2) \ No newline at end of file diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 3164015f46..857ba95bff 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -5,6 +5,7 @@ set(module_${module_name} ON CACHE INTERNAL "always active core module ${module_ #dynamically linked plumed #$(PLUMED_MAIN_SHARED): $(OBJ_MAIN) $(OBJ_WRAPPER) $(PLUMED_KERNEL) add_executable(plumed_bin main.cpp)#OBJ_MAIN +add_executable(Plumed2::plumed_bin ALIAS plumed_bin) target_link_libraries(plumed_bin PUBLIC sharedplumedKernel #PLUMED_KERNEL PlumedStaticWrapper #OBJ_WRAPPER @@ -17,6 +18,7 @@ target_include_directories(plumed_bin PRIVATE ${PLUMED_SRC}) #statically linked plumed #$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) add_executable(plumed_bin_static main.cpp) #$(OBJ_MAIN) +add_executable(Plumed2::plumed_bin_static ALIAS plumed_bin_static) target_link_libraries(plumed_bin_static PUBLIC PlumedStaticWrapper #$(OBJ_WRAPPER) archiveplumedKernel @@ -31,6 +33,7 @@ target_include_directories(plumed_bin_static PRIVATE ${PLUMED_SRC}) #runtime linked plumed #$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) add_executable(plumed_bin_runtime main.cpp) +add_executable(Plumed2::plumed_bin_runtime ALIAS plumed_bin_runtime) target_link_libraries(plumed_bin_runtime PUBLIC PlumedDynamicWrapper #OBJ_DYNAMIC_WRAPPER @@ -40,13 +43,15 @@ set_target_properties(plumed_bin_runtime ) target_include_directories(plumed_bin_runtime PRIVATE ${PLUMED_SRC}) -install (TARGETS plumed_bin +install (TARGETS plumed_bin +EXPORT Plumed2EXEC RUNTIME -DESTINATION ${CMAKE_INSTALL_BINDIR}) +DESTINATION ${DIRS_BIN_INSTALL}) install (TARGETS plumed_bin_runtime +EXPORT Plumed2EXEC RUNTIME -DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) +DESTINATION ${DIRS_EXTRA_INSTALL}) #consider adding install manifest: #install(CODE "string(REPLACE \";\" \"\\n\" MY_CMAKE_INSTALL_MANIFEST_CONTENT \"\$\{CMAKE_INSTALL_MANIFEST_FILES\}\")\n\ diff --git a/src/wrapper/CMakeLists.txt b/src/wrapper/CMakeLists.txt index 686d6b5aa3..c4f32c6ce4 100644 --- a/src/wrapper/CMakeLists.txt +++ b/src/wrapper/CMakeLists.txt @@ -5,12 +5,12 @@ add_library(PlumedStaticWrapper OBJECT PlumedStatic.cpp) add_library(PlumedDynamicWrapper OBJECT Plumed.c) foreach(lib PlumedStaticWrapper PlumedDynamicWrapper) target_link_libraries(${lib} PUBLIC config) - set_property(TARGET ${lib} APPEND PROPERTY PUBLIC_HEADER "Plumed.h") + set_property(TARGET ${lib} APPEND PROPERTY PUBLIC_HEADER "${CMAKE_CURRENT_SOURCE_DIR}/Plumed.h") endforeach(lib PlumedStaticWrapper PlumedDynamicWrapper) install (TARGETS PlumedDynamicWrapper PUBLIC_HEADER -DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${program_name}/${module_name} +DESTINATION ${DIRS_INCLUDE_INSTALL}/${module_name} ) #add here the lib so and the lib static for Plumed.so and PlumedKernel.so From 3ab38681e7c437b063ca5a8380a2dfa0b260d336 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 11 Aug 2023 17:44:18 +0200 Subject: [PATCH 124/182] The exported targets compiles correctly a new so --- src/CMakeLists.txt | 8 ++++---- src/config/CMakeLists.txt | 4 ++++ src/lib/CMakeLists.txt | 2 +- src/lib/PlumedConfig.cmake.in | 16 +++++++++++++--- 4 files changed, 22 insertions(+), 8 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 2f4ae86c44..ada3515358 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -309,13 +309,13 @@ install (TARGETS archiveplumedKernel sharedplumedKernel add_subdirectory(main) add_subdirectory(lib) -install(EXPORT Plumed2WRAPPERS - FILE Plumed2WRAPPERS.cmake +install(EXPORT Plumed2MODULES + FILE Plumed2MODULES.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) -install(EXPORT Plumed2MODULES - FILE Plumed2MODULES.cmake +install(EXPORT Plumed2WRAPPERS + FILE Plumed2WRAPPERS.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 880a047f3d..f4d98edea6 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -368,6 +368,10 @@ target_link_libraries(Config PUBLIC config) target_include_directories(Config PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) +target_include_directories(Config PUBLIC + $ + ) + configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 0a1e76c0e4..407136cb7d 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -277,4 +277,4 @@ write_basic_package_version_file(Plumed2ConfigVersion.cmake install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake ${CMAKE_CURRENT_BINARY_DIR}/PlumedConfigVersion.cmake - DESTINATION ${LIB_INSTALL_DIR}/plumed/cmake ) \ No newline at end of file + DESTINATION ${DIRS_CMAKE_INSTALL}) \ No newline at end of file diff --git a/src/lib/PlumedConfig.cmake.in b/src/lib/PlumedConfig.cmake.in index 72516f6404..9983ec6838 100644 --- a/src/lib/PlumedConfig.cmake.in +++ b/src/lib/PlumedConfig.cmake.in @@ -2,10 +2,20 @@ set(Plumed2_VERSION @PLUMED_VERSION_MAJOR@.@PLUMED_VERSION_MINOR@.@PLUMED_VERSIO @PACKAGE_INIT@ + +include("${CMAKE_CURRENT_LIST_DIR}/Plumed2MODULES.cmake") +include("${CMAKE_CURRENT_LIST_DIR}/Plumed2WRAPPERS.cmake") +include("${CMAKE_CURRENT_LIST_DIR}/Plumed2KERNELS.cmake") +include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") + +include(CMakeFindDependencyMacro) + +foreach(dep MPI GSL ZLIB Backtrace Boost OpenMP PkgConfig) + find_dependency(${dep}) +endforeach() + set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") - - -check_required_components(Plumed2) \ No newline at end of file +check_required_components(Plumed2) From f1f11f99726591a3308db2537810a11819522e4b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 16 Aug 2023 12:07:22 +0200 Subject: [PATCH 125/182] set up a more roubst wayt to pass the lib dependencies --- src/CMakeLists.txt | 2 +- src/config/CMakeLists.txt | 21 +++++++++++++++++++++ src/lib/CMakeLists.txt | 21 +++++++++++++++++++++ src/lib/PlumedConfig.cmake.in | 9 +++------ 4 files changed, 46 insertions(+), 7 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index ada3515358..67767eb81e 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -422,7 +422,7 @@ include(CMakePrintHelpers) cmake_print_properties(TARGETS cltools plumed_bin PROPERTIES COMPILE_DEFINITIONS) -cmake_print_properties(TARGETS blas PROPERTIES STATIC_LIBRARY_OPTIONS +cmake_print_properties(TARGETS blas config PROPERTIES STATIC_LIBRARY_OPTIONS INTERFACE_LINK_OPTIONS LINK_OPTIONS INTERFACE_LINK_FLAGS LINK_FLAGS INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index f4d98edea6..c2cbda00d1 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -37,15 +37,31 @@ add_library(config INTERFACE) ################################################################################ # options and external libraries # ################################################################################ +macro(PlumedLibsCheck Name) + #this sets a check for installed libraries that will be used in the package + #installing procedure + unset(${Name}_PLMD_FOUND CACHE) + unset(${Name}_PLMD_VERSION CACHE) + if(${Name}_FOUND) + set(${Name}_PLMD_FOUND ON CACHE INTERNAL "") + set(${Name}_PLMD_VERSION ${${Name}_VERSION} CACHE INTERNAL "") + mark_as_advanced(${Name}_PLMD_FOUND ${Name}_PLMD_VERSION) + endif() +endmacro(PlumedLibsCheck) find_package(PkgConfig REQUIRED) +PlumedLibsCheck(PkgConfig) include(CheckSourceCompiles) include(CheckSourceRuns) include(CheckCXXSymbolExists) include(CMakePushCheckState) # --enable-mpi enable search for mpi, default: yes option(enable_mpi "enable search for mpi" ON) + if(enable_mpi) + find_package(MPI) + PlumedLibsCheck(MPI) + CONFIGSETTINGS(config MPI_CXX_FOUND LINK_LIBRARIES MPI::MPI_CXX COMPILE_DEFINITIONS __PLUMED_HAS_MPI @@ -103,6 +119,7 @@ endif(enable_fftw) option(enable_gsl "enable search for gsl" ON) if(enable_gsl) find_package(GSL) + PlumedLibsCheck(GSL) CONFIGSETTINGS(config GSL_FOUND LINK_LIBRARIES GSL::gsl GSL::gslcblas COMPILE_DEFINITIONS __PLUMED_HAS_GSL @@ -113,6 +130,8 @@ endif(enable_gsl) option(enable_zlib "enable search for zlib" ON) if(enable_zlib) find_package(ZLIB) + PlumedLibsCheck(ZLIB) + CONFIGSETTINGS(config ZLIB_FOUND LINK_LIBRARIES ZLIB::ZLIB COMPILE_DEFINITIONS __PLUMED_HAS_ZLIB @@ -204,6 +223,7 @@ endif(enable_popen) option(enable_execinfo "enable search for execinfo" ON) if(enable_execinfo) find_package(Backtrace) + PlumedLibsCheck(Backtrace) CONFIGSETTINGS(config Backtrace_FOUND COMPILE_DEFINITIONS __PLUMED_HAS_EXECINFO LINK_LIBRARIES "${Backtrace_LIBRARY}" @@ -338,6 +358,7 @@ endif(enable_bsymbolic) option(enable_openmp "enable search for openmp" ON) if(enable_openmp) find_package(OpenMP) + PlumedLibsCheck(OpenMP) CONFIGSETTINGS(config OpenMP_CXX_FOUND LINK_LIBRARIES OpenMP::OpenMP_CXX PLUMED_DYNAMIC_LIBS ${OpenMP_CXX_FLAGS} diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 407136cb7d..b0a5975683 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -260,6 +260,27 @@ endforeach(type runtime shared static) include(CMakePackageConfigHelpers) +set (EXTERNAL_PACKAGES) +foreach(dep MPI GSL ZLIB Backtrace OpenMP PkgConfig) + if(${${dep}_PLMD_FOUND}) + list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep} ${${dep}_PLMD_VERSION})") + endif() +endforeach() +#todo: boost serialization and boost graph + +get_target_property(configDEFS config +INTERFACE_COMPILE_DEFINITIONS) +message("configDEFS ${configDEFS}") +if("__PLUMED_HAS_BOOST_GRAPH=1" IN_LIST configDEFS) + list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS graph)") +endif() +if("__PLUMED_HAS_BOOST_SERIALIZATION=1" IN_LIST configDEFS) + list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS serialization)") +endif() + + +list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) + configure_package_config_file( PlumedConfig.cmake.in Plumed2Config.cmake diff --git a/src/lib/PlumedConfig.cmake.in b/src/lib/PlumedConfig.cmake.in index 9983ec6838..2d8b651ca4 100644 --- a/src/lib/PlumedConfig.cmake.in +++ b/src/lib/PlumedConfig.cmake.in @@ -2,18 +2,15 @@ set(Plumed2_VERSION @PLUMED_VERSION_MAJOR@.@PLUMED_VERSION_MINOR@.@PLUMED_VERSIO @PACKAGE_INIT@ +include(CMakeFindDependencyMacro) + +@EXTERNAL_PACKAGES@ include("${CMAKE_CURRENT_LIST_DIR}/Plumed2MODULES.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2WRAPPERS.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2KERNELS.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") -include(CMakeFindDependencyMacro) - -foreach(dep MPI GSL ZLIB Backtrace Boost OpenMP PkgConfig) - find_dependency(${dep}) -endforeach() - set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") From 594057327d960d8462dc859e1e7dbf7569db86d1 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 17 Aug 2023 12:16:15 +0200 Subject: [PATCH 126/182] blas and lapack code now is more readable --- src/blas/CMakeLists.txt | 29 +++++++++++++---------------- src/lapack/CMakeLists.txt | 21 ++++++++++----------- 2 files changed, 23 insertions(+), 27 deletions(-) diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index ebc1056504..745550605d 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -1,8 +1,7 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "blas") -string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src -option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) +option(useExternal_BLAS "enable search for external BLAS, default ON" ON) DECLAREPLUMEDMODULE(${module_name} "always" SOURCES @@ -12,16 +11,13 @@ def_external.h def_internal.h real.h ) -#ADDMODULENEEDS(${module_name} -# -#) #include(FortranCInterface) -if (useExternal_${externalLib}) - find_package(${externalLib}) -endif (useExternal_${externalLib}) +if (useExternal_BLAS) + find_package(BLAS) +endif (useExternal_BLAS) -if (${externalLib}_FOUND) +if (BLAS_FOUND) target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_EXTERNAL_BLAS=1) @@ -53,27 +49,28 @@ if (${externalLib}_FOUND) ) unset(CMAKE_REQUIRED_LIBRARIES) - if(noUnderscodeBlas AND NOT UnderscodeBlas) + if(noUnderscodeBlas) target_compile_definitions(${module_name} PUBLIC F77_NO_UNDERSCORE) elseif(NOT noUnderscodeBlas AND NOT UnderscodeBlas) message(WARNING "both srtog_ and srtog are not linkable") - elseif(noUnderscodeBlas AND UnderscodeBlas) - message(WARNING "both srtog_ and srtog are linkable") + # elseif(noUnderscodeBlas AND UnderscodeBlas) + # message(WARNING "both srtog_ and srtog are linkable") + # if both can be linked, use the underscore version endif(noUnderscodeBlas AND NOT UnderscodeBlas) target_link_libraries(${module_name} PUBLIC - ${externalLib}::${externalLib}) + BLAS::BLAS) list(APPEND PLUMED_DYNAMIC_LIBS ${BLAS_LIBRARIES}) list(APPEND PLUMED_LD_FLAGS ${BLAS_LINKER_FLAGS}) else() - set(${externalLib}_FOUND OFF) -endif (${externalLib}_FOUND) + set(BLAS_FOUND OFF) +endif (BLAS_FOUND) -set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) +set (BLAS_FOUND BLAS_FOUND PARENT_SCOPE) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) diff --git a/src/lapack/CMakeLists.txt b/src/lapack/CMakeLists.txt index 208b204668..c80a193c77 100644 --- a/src/lapack/CMakeLists.txt +++ b/src/lapack/CMakeLists.txt @@ -1,13 +1,12 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "lapack") -string(TOUPPER ${module_name} externalLib) #Note that the macros here require this directory added as a subdir of plumed/src -option(useExternal_${externalLib} "enable search for external ${externalLib}, default ON" ON) +option(useExternal_LAPACK "enable search for external LAPACK, default ON" ON) DECLAREPLUMEDMODULE(${module_name} "always" SOURCES lapack.cpp - EXTRA_HEADERS +EXTRA_HEADERS def_external.h def_internal.h real.h @@ -18,24 +17,24 @@ DEPENDS blas ) -if (useExternal_${externalLib} AND ${BLAS_FOUND}) - find_package(${externalLib}) -endif (useExternal_${externalLib} AND ${BLAS_FOUND}) +if (useExternal_LAPACK AND ${BLAS_FOUND}) + find_package(LAPACK) +endif (useExternal_LAPACK AND ${BLAS_FOUND}) -if (${externalLib}_FOUND) +if (LAPACK_FOUND) target_compile_definitions(${module_name} PUBLIC __PLUMED_HAS_EXTERNAL_LAPACK=1) target_compile_options(${module_name} PRIVATE ${LAPACK_LINKER_FLAGS}) target_link_libraries(${module_name} PUBLIC - ${externalLib}::${externalLib}) + LAPACK::LAPACK) list(APPEND PLUMED_DYNAMIC_LIBS ${LAPACK_LIBRARIES}) list(APPEND PLUMED_LD_FLAGS ${LAPACK_LINKER_FLAGS}) else() - set(${externalLib}_FOUND OFF) -endif (${externalLib}_FOUND) -set (${externalLib}_FOUND ${externalLib}_FOUND PARENT_SCOPE) + set(LAPACK_FOUND OFF) +endif (LAPACK_FOUND) +set (LAPACK_FOUND LAPACK_FOUND PARENT_SCOPE) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) From 5c36dada51f09e2426d88fd62880771db044ecb2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 18 Aug 2023 10:36:33 +0200 Subject: [PATCH 127/182] some CMakeLists polishing --- CMakeLists.txt | 11 ++++++++- src/CMakeLists.txt | 49 ++++++++++++++------------------------- src/blas/CMakeLists.txt | 2 +- src/config/CMakeLists.txt | 10 ++++---- src/lib/CMakeLists.txt | 29 ++++++++++++----------- 5 files changed, 49 insertions(+), 52 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 605cc714ad..e05596d744 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -26,7 +26,7 @@ set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithD #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes #set(CMAKE_SKIP_INSTALL_RULES YES) -option(risk_accepted "CMake is experimental use at your own risk" OFF) +option(risk_accepted "CMake is experimental use at your own risk" ON) if(NOT risk_accepted) message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") endif(NOT risk_accepted) @@ -44,8 +44,17 @@ set(DIRS_BIN_INSTALL ${CMAKE_INSTALL_BINDIR} set(DIRS_EXTRA_INSTALL ${CMAKE_INSTALL_LIBDIR}/plumed CACHE PATH "Location of executables" ) set(DIRS_CMAKE_INSTALL ${CMAKE_INSTALL_LIBDIR}/cmake/plumed + CACHE PATH "Location of executables" ) +option(CMAKE_EXPORT_COMPILE_COMMANDS "Enable/Disable output of compile commands during generation." ON) +################################################################################ +#One can also use -DCMAKE_EXPORT_COMPILE_COMMANDS=ON in that case, such that we +#have all the commands in the file compile_commands.json without actually +#building the sources. +#-DCMAKE_EXPORT_COMPILE_COMMANDS=ON +#thanks https://stackoverflow.com/questions/2670121/using-cmake-with-gnu-make-how-can-i-see-the-exact-commands#comment112625585_2673355 +################################################################################ add_subdirectory(src) add_subdirectory(scripts) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 67767eb81e..9f85723c81 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -309,6 +309,7 @@ install (TARGETS archiveplumedKernel sharedplumedKernel add_subdirectory(main) add_subdirectory(lib) +#This install the .cmake files needed to get the various plumed targets with find_package(Plumed2) install(EXPORT Plumed2MODULES FILE Plumed2MODULES.cmake NAMESPACE Plumed2:: @@ -330,14 +331,6 @@ install(EXPORT Plumed2EXEC DESTINATION ${DIRS_CMAKE_INSTALL} ) -#print_target_property(cltools COMPILE_DEFINITIONS) -#print_target_property(molfile COMPILE_DEFINITIONS) - -# foreach(module_name blas lapack) -# print_target_property(${module_name} COMPILE_OPTIONS) -# print_target_property(${module_name} COMPILE_DEFINITIONS) -# print_target_property(${module_name} INTERFACE_COMPILE_DEFINITIONS) -# endforeach() ################################################################################ #One can also use -DCMAKE_EXPORT_COMPILE_COMMANDS=ON in that case, such that we #have all the commands in the file compile_commands.json without actually @@ -346,7 +339,7 @@ install(EXPORT Plumed2EXEC #thanks https://stackoverflow.com/questions/2670121/using-cmake-with-gnu-make-how-can-i-see-the-exact-commands#comment112625585_2673355 ################################################################################ -file(CONFIGURE OUTPUT sourceme.sh +file(CONFIGURE OUTPUT ${CMAKE_BINARY_DIR}/sourceme.sh CONTENT [[export PATH="@CMAKE_BINARY_DIR@/src/main/:$PATH" export LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LIBRARY_PATH" export LD_LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LD_LIBRARY_PATH" @@ -373,8 +366,6 @@ set (TODO [[ ]]) - - set( CMAKE_ECHO_LINK_EXECUTABLE " -E echo \"Flags: \"" @@ -391,27 +382,23 @@ set(CMAKE_ECHO_COMPILE_OBJECT file(WRITE null.echo "") - - - #add_executable(LinkLine "") foreach(linkelper Shared Static Runtime) -add_executable(Link${linkelper} - null.echo -) - -set_target_properties( - Link${linkelper} - PROPERTIES - LINKER_LANGUAGE ECHO - SUFFIX ".txt" -) -add_custom_command( - TARGET Link${linkelper} - POST_BUILD - # COMMAND ${CMAKE_COMMAND} -E copy $ PackageCfg/$ - COMMAND ${CMAKE_COMMAND} -E echo $ PackageCfg/$ -) + add_executable(Link${linkelper} + null.echo + ) + set_target_properties( + Link${linkelper} + PROPERTIES + LINKER_LANGUAGE ECHO + SUFFIX ".txt" + ) + add_custom_command( + TARGET Link${linkelper} + POST_BUILD + # COMMAND ${CMAKE_COMMAND} -E copy $ PackageCfg/$ + COMMAND ${CMAKE_COMMAND} -E echo $ PackageCfg/$ + ) endforeach(linkelper ) target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) @@ -430,11 +417,9 @@ INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS INTERFACE_LINK_LIBRARIES LINK_LIBRARIES INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES ) - message("PLUMED_LIBS: ${PLUMED_LIBS}") message("PLUMED_DYNAMIC_LIBS: ${PLUMED_DYNAMIC_LIBS}") message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") message("CMAKE_SHARED_LINKER_FLAGS: ${CMAKE_SHARED_LINKER_FLAGS}") #LIST(REMOVE_DUPLICATES PLUMED_LD_FLAGS) #message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") - diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index 745550605d..df2fedf037 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -58,7 +58,7 @@ if (BLAS_FOUND) # elseif(noUnderscodeBlas AND UnderscodeBlas) # message(WARNING "both srtog_ and srtog are linkable") # if both can be linked, use the underscore version - endif(noUnderscodeBlas AND NOT UnderscodeBlas) + endif(noUnderscodeBlas) target_link_libraries(${module_name} PUBLIC diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index c2cbda00d1..53820dad15 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -40,12 +40,10 @@ add_library(config INTERFACE) macro(PlumedLibsCheck Name) #this sets a check for installed libraries that will be used in the package #installing procedure - unset(${Name}_PLMD_FOUND CACHE) - unset(${Name}_PLMD_VERSION CACHE) if(${Name}_FOUND) - set(${Name}_PLMD_FOUND ON CACHE INTERNAL "") - set(${Name}_PLMD_VERSION ${${Name}_VERSION} CACHE INTERNAL "") - mark_as_advanced(${Name}_PLMD_FOUND ${Name}_PLMD_VERSION) + set(${Name}_FOUND ON PARENT_SCOPE) + set(${Name}_VERSION ${${Name}_VERSION} PARENT_SCOPE) + mark_as_advanced(${Name}_FOUND ${Name}_VERSION) endif() endmacro(PlumedLibsCheck) find_package(PkgConfig REQUIRED) @@ -289,6 +287,7 @@ if(enable_boost_graph) find_package(Boost COMPONENTS graph ) + PlumedLibsCheck(Boost_GRAPH) CONFIGSETTINGS(config Boost_GRAPH_FOUND LINK_LIBRARIES Boost::graph COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_GRAPH @@ -302,6 +301,7 @@ if(enable_boost_serialization) find_package(Boost COMPONENTS serialization ) + PlumedLibsCheck(Boost_SERIALIZATION) CONFIGSETTINGS(config Boost_SERIALIZATION_FOUND LINK_LIBRARIES Boost::serialization COMPILE_DEFINITIONS __PLUMED_HAS_BOOST_SERIALIZATION diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index b0a5975683..87d3ec84de 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -261,23 +261,26 @@ endforeach(type runtime shared static) include(CMakePackageConfigHelpers) set (EXTERNAL_PACKAGES) -foreach(dep MPI GSL ZLIB Backtrace OpenMP PkgConfig) - if(${${dep}_PLMD_FOUND}) - list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep} ${${dep}_PLMD_VERSION})") +#when package are found in src/config the ${dep}_FOUND is made PARENT_SCOPE avaiable +foreach(dep PkgConfig OpenMP MPI GSL ZLIB Backtrace) + if(${${dep}_FOUND}) + list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep} ${${dep}_VERSION})") endif() endforeach() -#todo: boost serialization and boost graph -get_target_property(configDEFS config -INTERFACE_COMPILE_DEFINITIONS) -message("configDEFS ${configDEFS}") -if("__PLUMED_HAS_BOOST_GRAPH=1" IN_LIST configDEFS) - list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS graph)") +#this adds the dependecies to Boost if they are present +set(BoostCompontents) +if(Boost_GRAPH_FOUND) + list(APPEND BoostCompontents "graph") endif() -if("__PLUMED_HAS_BOOST_SERIALIZATION=1" IN_LIST configDEFS) - list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS serialization)") +if(Boost_SERIALIZATION_FOUND) + list(APPEND BoostCompontents "serialization") endif() +if(BoostCompontents) + list(JOIN BoostCompontents " " BoostCompontents) + list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS ${BoostCompontents})") +endif() list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) @@ -288,8 +291,8 @@ configure_package_config_file( PATH_VARS DIRS_INCLUDE_INSTALL DIRS_LIB_INSTALL DIRS_BIN_INSTALL - ) + write_basic_package_version_file(Plumed2ConfigVersion.cmake VERSION ${PLUMED_VERSION_MAJOR}.${PLUMED_VERSION_MINOR}.${PLUMED_VERSION_PATCH} #COMPATIBILITY @@ -298,4 +301,4 @@ write_basic_package_version_file(Plumed2ConfigVersion.cmake install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake ${CMAKE_CURRENT_BINARY_DIR}/PlumedConfigVersion.cmake - DESTINATION ${DIRS_CMAKE_INSTALL}) \ No newline at end of file + DESTINATION ${DIRS_CMAKE_INSTALL}) From 3e8f7ea99b3a30fc8b314f7958bb0a8582ec1adb Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 18 Aug 2023 11:56:38 +0200 Subject: [PATCH 128/182] created the add_plumed_plugin for cmake dependencies --- src/CMakeLists.txt | 2 ++ src/cmake/CMakeLists.txt | 3 +++ src/cmake/FindMolfilePlugins.cmake | 2 +- src/cmake/PlumedUserMacros.cmake | 22 ++++++++++++++++++++++ src/config/CMakeLists.txt | 1 + src/lib/CMakeLists.txt | 10 +++++++++- src/lib/PlumedConfig.cmake.in | 3 +++ 7 files changed, 41 insertions(+), 2 deletions(-) create mode 100644 src/cmake/CMakeLists.txt create mode 100644 src/cmake/PlumedUserMacros.cmake diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9f85723c81..79f64caa19 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -306,6 +306,8 @@ install (TARGETS archiveplumedKernel sharedplumedKernel LIBRARY DESTINATION ${DIRS_LIB_INSTALL} ) +#in the cmake subdir there are the macro for creatin a new plumed plugin +add_subdirectory(cmake) add_subdirectory(main) add_subdirectory(lib) diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt new file mode 100644 index 0000000000..57c9cc47c9 --- /dev/null +++ b/src/cmake/CMakeLists.txt @@ -0,0 +1,3 @@ +install(FILES PlumedUserMacros.cmake + DESTINATION ${DIRS_CMAKE_INSTALL} +) diff --git a/src/cmake/FindMolfilePlugins.cmake b/src/cmake/FindMolfilePlugins.cmake index 69694ee04f..6adfe9553b 100644 --- a/src/cmake/FindMolfilePlugins.cmake +++ b/src/cmake/FindMolfilePlugins.cmake @@ -117,4 +117,4 @@ endif() mark_as_advanced( MolfilePlugins_INCLUDE_DIR MolfilePlugins_LIBRARY -) \ No newline at end of file +) diff --git a/src/cmake/PlumedUserMacros.cmake b/src/cmake/PlumedUserMacros.cmake new file mode 100644 index 0000000000..aad3c7b042 --- /dev/null +++ b/src/cmake/PlumedUserMacros.cmake @@ -0,0 +1,22 @@ + +macro(add_plumed_plugin plugin_name) + #use: DECLAREPLUMEDMODULE( + #SOURCES listOfSources + #) + #Please write the source files explicitly + #This creates a target library called that is linked to + #Plumed2::Config and has will produce a .so or .dylib + #You can add extra libraries by using the standard target_link_libraries() + + set(options "") + set(oneValueArgs "") + set(multiValueArgs SOURCES) + cmake_parse_arguments(PLUMEDPLUGIN "${options}" "${oneValueArgs}" + "${multiValueArgs}" "${ARGN}" ) + + add_library(${plugin_name} SHARED ${PLUMEDPLUGIN_SOURCES}) + target_link_libraries(${plugin_name} PUBLIC + Plumed2::Config + ) + set_target_properties(${plugin_name} PROPERTIES PREFIX "") +endmacro(add_plumed_plugin) \ No newline at end of file diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 53820dad15..8e8661d7c3 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -107,6 +107,7 @@ if(enable_fftw) #consider to make this more elegant: see lammps or eigen or use # https://github.com/egpbos/findFFTW pkg_search_module(FFTW fftw3 IMPORTED_TARGET) + PlumedLibsCheck(FFTW) CONFIGSETTINGS(config FFTW_FOUND LINK_LIBRARIES PkgConfig::FFTW COMPILE_DEFINITIONS __PLUMED_HAS_FFTW diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 87d3ec84de..fa0ac506b8 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -263,11 +263,19 @@ include(CMakePackageConfigHelpers) set (EXTERNAL_PACKAGES) #when package are found in src/config the ${dep}_FOUND is made PARENT_SCOPE avaiable foreach(dep PkgConfig OpenMP MPI GSL ZLIB Backtrace) - if(${${dep}_FOUND}) + if(${dep}_FOUND) list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep} ${${dep}_VERSION})") endif() endforeach() +if(PkgConfig_FOUND) + #foreach(dep FFTW) + if(FFTW_FOUND) + list(APPEND EXTERNAL_PACKAGES "pkg_search_module(FFTW fftw3 IMPORTED_TARGET)") + endif() + #endforeach() +endif() + #this adds the dependecies to Boost if they are present set(BoostCompontents) if(Boost_GRAPH_FOUND) diff --git a/src/lib/PlumedConfig.cmake.in b/src/lib/PlumedConfig.cmake.in index 2d8b651ca4..2d99a2cd0d 100644 --- a/src/lib/PlumedConfig.cmake.in +++ b/src/lib/PlumedConfig.cmake.in @@ -11,6 +11,9 @@ include("${CMAKE_CURRENT_LIST_DIR}/Plumed2WRAPPERS.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2KERNELS.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") +#user macros are included in this .cmake +include("${CMAKE_CURRENT_LIST_DIR}/PlumedUserMacros.cmake") + set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") From cd9e60ba225b06ac07d196b25b6907288ef5947b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 18 Aug 2023 11:59:08 +0200 Subject: [PATCH 129/182] updated add_plumed_plugin comment --- src/cmake/PlumedUserMacros.cmake | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/cmake/PlumedUserMacros.cmake b/src/cmake/PlumedUserMacros.cmake index aad3c7b042..2091a982c6 100644 --- a/src/cmake/PlumedUserMacros.cmake +++ b/src/cmake/PlumedUserMacros.cmake @@ -7,6 +7,12 @@ macro(add_plumed_plugin plugin_name) #This creates a target library called that is linked to #Plumed2::Config and has will produce a .so or .dylib #You can add extra libraries by using the standard target_link_libraries() + # this macro is equivalent to + # ```cmake + # add_library( SHARED ) + # target_link_libraries(PUBLIC Plumed2::Config) + # set_target_properties( PROPERTIES PREFIX "") + #``` set(options "") set(oneValueArgs "") From 5d077d3f18c9e18fb9e9c1653142df92b2ff160b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 21 Aug 2023 10:41:32 +0200 Subject: [PATCH 130/182] some more refinements in the pacage.cmake --- src/lib/CMakeLists.txt | 37 +++++++++++++++++++++++++++++-------- 1 file changed, 29 insertions(+), 8 deletions(-) diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index fa0ac506b8..34e3458fb6 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -258,25 +258,44 @@ foreach(type runtime shared static) ) endforeach(type runtime shared static) -include(CMakePackageConfigHelpers) +################################################################################ +##########################Creating PlumedConfig.cmake########################### +################################################################################ +include(CMakePackageConfigHelpers) set (EXTERNAL_PACKAGES) -#when package are found in src/config the ${dep}_FOUND is made PARENT_SCOPE avaiable -foreach(dep PkgConfig OpenMP MPI GSL ZLIB Backtrace) +#when package are found in src/* the ${dep}_FOUND should be made PARENT_SCOPE + +#export eventual helper variables options +foreach(opt + #blas and lapack + MKLROOT BLA_STATIC BLA_VENDOR BLA_F95 BLA_PREFER_PKGCONFIG + #GSL options + GSL_ROOT_DIR + ) + if(${opt}) + list(APPEND EXTERNAL_PACKAGES "set(${opt} ${${opt}})") + endif() +endforeach() + +#these packages are called with find_package(name) without options +foreach(dep BLAS LAPACK OpenMP MPI GSL ZLIB Backtrace) if(${dep}_FOUND) - list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep} ${${dep}_VERSION})") + list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep})") endif() endforeach() if(PkgConfig_FOUND) + list(APPEND EXTERNAL_PACKAGES "\nfind_dependency(PkgConfig)") #foreach(dep FFTW) if(FFTW_FOUND) - list(APPEND EXTERNAL_PACKAGES "pkg_search_module(FFTW fftw3 IMPORTED_TARGET)") + list(APPEND EXTERNAL_PACKAGES + "pkg_search_module(FFTW fftw3 IMPORTED_TARGET)") endif() #endforeach() endif() -#this adds the dependecies to Boost if they are present +#this adds the dependecies to Boost if they are required set(BoostCompontents) if(Boost_GRAPH_FOUND) list(APPEND BoostCompontents "graph") @@ -287,7 +306,8 @@ endif() if(BoostCompontents) list(JOIN BoostCompontents " " BoostCompontents) - list(APPEND EXTERNAL_PACKAGES "find_dependency(Boost COMPONENTS ${BoostCompontents})") + list(APPEND EXTERNAL_PACKAGES + "find_dependency(Boost COMPONENTS ${BoostCompontents})") endif() list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) @@ -295,7 +315,8 @@ list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) configure_package_config_file( PlumedConfig.cmake.in Plumed2Config.cmake - INSTALL_DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/cmake/Plumed + INSTALL_DESTINATION + ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/cmake/Plumed PATH_VARS DIRS_INCLUDE_INSTALL DIRS_LIB_INSTALL DIRS_BIN_INSTALL From fc90be7a8c3595af47edbe4c07f5b0a74bdd2cc2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 21 Aug 2023 12:08:33 +0200 Subject: [PATCH 131/182] cleaning the src List --- src/CMakeLists.txt | 52 +++++++++++++++-------------------------- src/blas/CMakeLists.txt | 2 +- 2 files changed, 20 insertions(+), 34 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 79f64caa19..e45143c305 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -90,17 +90,6 @@ endif(enable_warnings_errors) ################################################################################ #Macro definitions ################################################################################ -MACRO(SUBDIRLIST result curdir) - #This macro is from a lot of posts on stackoverflow - FILE(GLOB children RELATIVE ${curdir} ${curdir}/*) - SET(dirlist "") - FOREACH(child ${children}) - IF(IS_DIRECTORY ${curdir}/${child}) - LIST(APPEND dirlist ${child}) - ENDIF() - ENDFOREACH() - SET(${result} ${dirlist}) -ENDMACRO() # support directory with .cmake files with useful macros list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") include(plumedCMakeMacros) @@ -109,23 +98,24 @@ include(plumedCMakeMacros) #Setting up Modules ################################################################################ -SUBDIRLIST(alldirs ${CMAKE_CURRENT_SOURCE_DIR})# CACHE INTERNAL FORCE) +#getting the list of direcotries in src/ +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +SET(alldirs "") +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child}) + LIST(APPEND alldirs ${child}) + ENDIF() +ENDFOREACH() + set(module_dirs ${alldirs})# CACHE INTERNAL FORCE) #directories that do not contain modules set(utildirs lib include maketools cmake) -#these are the diretory to compile that do not have a module.type inside set(execDirs config wrapper) #removed main #these are directory with codes that may be external set(mayBeExternal blas lapack molfile) list(REMOVE_ITEM module_dirs main ${utildirs} ${execDirs}) -#this is needed for making "allmodules_activate" work -#set(toggabledirs ${module_dirs}) -#set(mayBeExternal_toggable ${mayBeExternal}) -#set(alwaysOnDirs core tools lepton blas lapack asmjit) - -#list(REMOVE_ITEM toggabledirs ${alwaysOnDirs}) -#list(REMOVE_ITEM mayBeExternal_toggable ${alwaysOnDirs}) +#the first subdir should is config foreach(dir ${execDirs}) add_subdirectory(${dir}) endforeach(dir ${execDirs}) @@ -133,6 +123,7 @@ endforeach(dir ${execDirs}) foreach(dir ${module_dirs}) add_subdirectory(${dir}) endforeach(dir ${module_dirs}) + if(allmodules_activate) message("All module will be forced ON") foreach(dir ${module_dirs}) @@ -142,7 +133,8 @@ if(allmodules_activate) set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) endif() endforeach(dir ${module_dirs}) - #I set up the "autoshutdown" for this option to make it appear in the gui + #I set up the "autoshutdown" for this option, + #so it is not triggered at each subsequent cmake run set(allmodules_activate OFF CACHE BOOL "Activates all modules" FORCE) endif() @@ -155,7 +147,8 @@ if(allmodules_default) set(module_${dir} ${module_default_${dir}} CACHE BOOL "activate module ${dir}" FORCE) endif() endforeach(dir ${module_dirs}) - #I set up the "autoshutdown" for this option to make it appear in the gui + #I set up the "autoshutdown" for this option, + #so it is not triggered at each subsequent cmake run set(allmodules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) endif() @@ -227,11 +220,6 @@ endif() ################################################################################ -#for debugging purpose -#foreach(dir ${module_dirs} ${execDirs} ${mayBeExternal}) -# message("${dir}: ${module_${dir}}") -#endforeach(dir ${module_dirs} ${execDirs} ${mayBeExternal}) - #check module dependencies foreach(dir ${module_dirs}) if(${module_${dir}}) @@ -241,6 +229,7 @@ foreach(dir ${module_dirs}) if (NOT module_${otherModule}) list(FIND mayBeExternal ${otherModule} isExternal) if(${isExternal}) + #this may be removed? string(TOUPPER ${otherModule} capsName) if(${capsName}_FOUND) continue() @@ -306,29 +295,26 @@ install (TARGETS archiveplumedKernel sharedplumedKernel LIBRARY DESTINATION ${DIRS_LIB_INSTALL} ) -#in the cmake subdir there are the macro for creatin a new plumed plugin +#these subdirectories contains informations for installing plumed add_subdirectory(cmake) -add_subdirectory(main) add_subdirectory(lib) +#the codes for the executable are within the main subdir +add_subdirectory(main) #This install the .cmake files needed to get the various plumed targets with find_package(Plumed2) install(EXPORT Plumed2MODULES - FILE Plumed2MODULES.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) install(EXPORT Plumed2WRAPPERS - FILE Plumed2WRAPPERS.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) install(EXPORT Plumed2KERNELS - FILE Plumed2KERNELS.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) install(EXPORT Plumed2EXEC - FILE Plumed2EXEC.cmake NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} ) diff --git a/src/blas/CMakeLists.txt b/src/blas/CMakeLists.txt index df2fedf037..a39c54ab1d 100644 --- a/src/blas/CMakeLists.txt +++ b/src/blas/CMakeLists.txt @@ -70,7 +70,7 @@ else() set(BLAS_FOUND OFF) endif (BLAS_FOUND) -set (BLAS_FOUND BLAS_FOUND PARENT_SCOPE) +set(BLAS_FOUND BLAS_FOUND PARENT_SCOPE) set(PLUMED_LD_FLAGS ${PLUMED_LD_FLAGS} PARENT_SCOPE) set(PLUMED_DYNAMIC_LIBS ${PLUMED_DYNAMIC_LIBS} PARENT_SCOPE) # print_target_property(${module_name} COMPILE_OPTIONS) From a2022f05aeca47d48ba5470229ab77713a264531 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 21 Aug 2023 16:40:18 +0200 Subject: [PATCH 132/182] now testa can be run as a standalone project changed case in Plumed2 namespace now test can be run standalone --- regtest/CMakeLists.txt | 16 ++++++++++++---- src/main/CMakeLists.txt | 7 ++++--- 2 files changed, 16 insertions(+), 7 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 22482b20ae..0885739342 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -1,9 +1,17 @@ +cmake_minimum_required(VERSION 3.20.2) + +project(Plumed2Tests LANGUAGES CXX) + enable_testing() -if(NOT TARGET PLUMED2::plumed) - find_package(PLUMED2 REQUIRED) +if(NOT TARGET Plumed2::plumed_bin) + find_package(Plumed2 REQUIRED) endif() +set(run_ctest + ${CMAKE_CURRENT_SOURCE_DIR}/scripts/run_ctest +) + #set (failRegex "FAILURE;ERROR;WARNING") set (failRegex "FAILURE;ERROR") @@ -64,8 +72,8 @@ function(PLUMED_TEST) set (mopt "-n") endif() - add_test(NAME ${testname} COMMAND ${CMAKE_SOURCE_DIR}/regtest/scripts/run_ctest - $ + add_test(NAME ${testname} COMMAND ${run_ctest} + $ -a "${type} ${args}" -d ${CMAKE_CURRENT_SOURCE_DIR} -s ${CMAKE_SOURCE_DIR} diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index e94050182a..b5c4737841 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -13,7 +13,8 @@ set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} ) target_include_directories(plumed_bin PRIVATE ${PLUMED_SRC}) -add_executable(PLUMED2::plumed ALIAS plumed_bin) +#this will be used by the regtests +add_executable(Plumed2::plumed_bin ALIAS plumed_bin) #statically linked plumed #$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) add_executable(plumed_bin_static main.cpp) #$(OBJ_MAIN) @@ -27,7 +28,7 @@ set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static ) target_include_directories(plumed_bin_static PRIVATE ${PLUMED_SRC}) -add_executable(PLUMED2::plumed-static ALIAS plumed_bin_static) +add_executable(Plumed2::plumed-static ALIAS plumed_bin_static) #runtime linked plumed #$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) add_executable(plumed_bin_runtime main.cpp) @@ -39,7 +40,7 @@ set_target_properties(plumed_bin_runtime PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-runtime ) target_include_directories(plumed_bin_runtime PRIVATE ${PLUMED_SRC}) -add_executable(PLUMED2::plumed-runtime ALIAS plumed_bin_runtime) +add_executable(Plumed2::plumed-runtime ALIAS plumed_bin_runtime) install (TARGETS plumed_bin RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}) From 5a4f0c364c796ca49da7bb0ae8c7ec8a225d193e Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 22 Aug 2023 10:03:33 +0200 Subject: [PATCH 133/182] Added a comment to the regtest list to inform the user that can be run standalone --- regtest/CMakeLists.txt | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 0885739342..bbb6c58675 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -1,5 +1,7 @@ cmake_minimum_required(VERSION 3.20.2) - +#This cmake project can be prepared on its own for testing another plumed +#cmake installation, remember to add the directory with the Plumed2Config.cmake +#to the CMAKE_PREFIX_PATH project(Plumed2Tests LANGUAGES CXX) enable_testing() From 4437c7ade36320669464e8698f59a6498820c9d4 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 21 Aug 2023 15:41:19 +0200 Subject: [PATCH 134/182] set up a better installation process, a new mklib and now plumed can be run without installing --- CMakeLists.txt | 2 + scripts/CMakeLists.txt | 8 +- scripts/mklib.sh | 53 ++++++--- src/CMakeLists.txt | 138 +++++++++++------------ src/cmake/CMakeLists.txt | 94 ++++++++++++++- src/{lib => cmake}/PlumedConfig.cmake.in | 6 +- src/cmake/plumedCMakeMacros.cmake | 1 - src/config/CMakeLists.txt | 6 +- src/lepton/CMakeLists.txt | 7 ++ src/lib/CMakeLists.txt | 74 ------------ src/main/CMakeLists.txt | 3 - 11 files changed, 216 insertions(+), 176 deletions(-) rename src/{lib => cmake}/PlumedConfig.cmake.in (73%) diff --git a/CMakeLists.txt b/CMakeLists.txt index e05596d744..390cbf6f38 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -65,3 +65,5 @@ add_subdirectory(fortran) install(DIRECTORY patches DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) +#This copy makes plumed work in the builddir +file(COPY patches DESTINATION ${CMAKE_BINARY_DIR}) diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index 72d0fd4d72..b4da815579 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -1,6 +1,6 @@ set(SCRIPTS config.sh -mklib.sh +mklib.sh newcv.sh partial_tempering.sh patch.sh @@ -16,6 +16,12 @@ foreach(script ${SCRIPTS}) OWNER_READ GROUP_READ WORLD_READ OWNER_EXECUTE GROUP_EXECUTE WORLD_EXECUTE ) + #This copy makes plumed work in the builddir + file(COPY ${script} + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + USE_SOURCE_PERMISSIONS + ) + get_filename_component(adaptedScript ${script} NAME_WE) set(adaptedScript plumed-${adaptedScript}) # The logic implemented here should be the same as in config/Config.inc.in diff --git a/scripts/mklib.sh b/scripts/mklib.sh index 17736c464e..40e29fb82d 100755 --- a/scripts/mklib.sh +++ b/scripts/mklib.sh @@ -10,33 +10,52 @@ if [ "$1" = --options ] ; then exit 0 fi -source "$PLUMED_ROOT"/src/config/compile_options.sh - -if [ $# != 1 ] || [[ "$1" != *.cpp ]] ; -then +if [ $# != 1 ] || [[ "$1" != *.cpp ]]; then echo "ERROR" echo "type 'plumed mklib file.cpp'" exit 1 fi - file="$1" -obj="${file%%.cpp}".o -lib="${file%%.cpp}".$soext -if [ ! -f "$file" ] -then +if [ ! -f "$file" ]; then echo "ERROR: I cannot find file $file" exit 1 fi -rm -f "$obj" "$lib" - -if test "$PLUMED_IS_INSTALLED" = yes ; then - eval "$compile" "$obj" "$file" && eval "$link_installed" "$lib" "$obj" -else - eval "$compile" "$obj" "$file" && eval "$link_uninstalled" "$lib" "$obj" +srcDir=$(mktemp -d src.XXXXXXX) +buildDir=$(mktemp -d build.XXXXXXX) +# check if tmp dir was created +if [[ ! "$buildDir" || ! -d "$buildDir" || ! "$srcDir" || ! -d "$srcDir" ]]; then + echo "Could not create temp dir" + exit 1 fi - - +cat << EOF > "${srcDir}/CMakeLists.txt" +cmake_minimum_required(VERSION 3.20) +project(${file%%.cpp}) +find_package(Plumed2 REQUIRED) +add_plumed_plugin(${file%%.cpp} SOURCES ../$file) +install (TARGETS ${file%%.cpp} + LIBRARY DESTINATION ${PWD} +) +EOF + +function cleanup { + rm -rf "$srcDir" + rm -rf "$buildDir" +} +trap cleanup EXIT + +#If CMAKE_PREFIX_PATH has been set up by sourceme this will not be used +cmakePATH=$(dirname "$0") +cmakePATH=$(realpath "$cmakePATH") +#This is expected to be installed in lib/plumed/scripts +#the cmake files are in lib/cmake/plumed +cmakePATH=${cmakePATH}/../../cmake/plumed + +export CMAKE_PREFIX_PATH=${CMAKE_PREFIX_PATH}:${cmakePATH} + +cmake -B "$buildDir" -S "$srcDir" -DCMAKE_BUILD_TYPE:STRING=Release +cmake --build "$buildDir" +cmake --install "$buildDir" diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e45143c305..1a31c6c679 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -13,9 +13,10 @@ string(REPLACE "." "" soextension ${CMAKE_SHARED_LIBRARY_SUFFIX}) set(SOEXT ${soextension} CACHE INTERNAL "The extension of dynamic libraries (so/dylib)") #set_property(CACHE SOEXT PROPERTY STRINGS "so" "dylib") -set (PLUMED_SRC ${CMAKE_CURRENT_SOURCE_DIR}) -set (PLUMED_MAKETOOLS ${PLUMED_SRC}/maketools ) -cmake_path (GET PLUMED_SRC PARENT_PATH PLUMED_MAIN_DIR) +set (PLUMED_SOURCE_SRC ${CMAKE_CURRENT_SOURCE_DIR}) +set (PLUMED_BINARY_SRC ${CMAKE_CURRENT_BINARY_DIR}) +set (PLUMED_MAKETOOLS ${PLUMED_SOURCE_SRC}/maketools ) +cmake_path (GET PLUMED_SOURCE_SRC PARENT_PATH PLUMED_MAIN_DIR) set (PLUMED_SCRIPTS ${PLUMED_MAIN_DIR}/scripts) set (PLUMED_PATCHES ${PLUMED_MAIN_DIR}/patches) @@ -91,7 +92,7 @@ endif(enable_warnings_errors) #Macro definitions ################################################################################ # support directory with .cmake files with useful macros -list(APPEND CMAKE_MODULE_PATH "${PLUMED_SRC}/cmake") +list(APPEND CMAKE_MODULE_PATH "${PLUMED_SOURCE_SRC}/cmake") include(plumedCMakeMacros) ################################################################################ @@ -296,29 +297,13 @@ install (TARGETS archiveplumedKernel sharedplumedKernel ) #these subdirectories contains informations for installing plumed -add_subdirectory(cmake) add_subdirectory(lib) #the codes for the executable are within the main subdir add_subdirectory(main) - -#This install the .cmake files needed to get the various plumed targets with find_package(Plumed2) -install(EXPORT Plumed2MODULES - NAMESPACE Plumed2:: - DESTINATION ${DIRS_CMAKE_INSTALL} -) -install(EXPORT Plumed2WRAPPERS - NAMESPACE Plumed2:: - DESTINATION ${DIRS_CMAKE_INSTALL} -) -install(EXPORT Plumed2KERNELS - NAMESPACE Plumed2:: - DESTINATION ${DIRS_CMAKE_INSTALL} -) -install(EXPORT Plumed2EXEC - NAMESPACE Plumed2:: - DESTINATION ${DIRS_CMAKE_INSTALL} -) - +#this subdirectory contains the informations for accessing the compiled plumed +#without installing it, +#AND installs the user macros for creating a plumed2 plugin (using LOAD FILE=file.cpp) +add_subdirectory(cmake) ################################################################################ #One can also use -DCMAKE_EXPORT_COMPILE_COMMANDS=ON in that case, such that we #have all the commands in the file compile_commands.json without actually @@ -328,12 +313,16 @@ install(EXPORT Plumed2EXEC ################################################################################ file(CONFIGURE OUTPUT ${CMAKE_BINARY_DIR}/sourceme.sh - CONTENT [[export PATH="@CMAKE_BINARY_DIR@/src/main/:$PATH" + CONTENT [[#by sourcing this file you will be able to run plumed from the build directory +export PATH="@CMAKE_BINARY_DIR@/src/main/:$PATH" export LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LIBRARY_PATH" export LD_LIBRARY_PATH="@CMAKE_BINARY_DIR@/src/:$LD_LIBRARY_PATH" export PLUMED_KERNEL="@CMAKE_BINARY_DIR@/src/libplumedKernel.so" export PLUMED_VIMPATH="@CMAKE_SOURCE_DIR@/vim" export PYTHONPATH="@CMAKE_SOURCE_DIR@/python:$PYTHONPATH" +export PYTHONPATH="@CMAKE_SOURCE_DIR@/python:$PYTHONPATH" +export CMAKE_PREFIX_PATH="@CMAKE_BINARY_DIR@/src/cmake:$CMAKE_PREFIX_PATH" +export PLUMED_ROOT="@CMAKE_BINARY_DIR@" ]] #ESCAPE_QUOTES @ONLY @@ -354,56 +343,57 @@ set (TODO [[ ]]) -set( - CMAKE_ECHO_LINK_EXECUTABLE - " -E echo \"Flags: \"" - " -E echo \"LinkFlags: \"" - "echo \"LinkLibraries: \" > " -) -set(CMAKE_ECHO_STANDARD_LIBRARIES ${CMAKE_CXX_STANDARD_LIBRARIES}) -set(CMAKE_ECHO_FLAGS ${CMAKE_CXX_FLAGS}) -set(CMAKE_ECHO_LINK_FLAGS ${CMAKE_CXX_LINK_FLAGS}) -set(CMAKE_ECHO_IMPLICIT_LINK_DIRECTORIES ${CMAKE_CXX_IMPLICIT_LINK_DIRECTORIES}) - -set(CMAKE_ECHO_COMPILE_OBJECT -" -E echo \"\" >> ") - -file(WRITE null.echo "") - -#add_executable(LinkLine "") -foreach(linkelper Shared Static Runtime) - add_executable(Link${linkelper} - null.echo - ) - set_target_properties( - Link${linkelper} - PROPERTIES - LINKER_LANGUAGE ECHO - SUFFIX ".txt" - ) - add_custom_command( - TARGET Link${linkelper} - POST_BUILD - # COMMAND ${CMAKE_COMMAND} -E copy $ PackageCfg/$ - COMMAND ${CMAKE_COMMAND} -E echo $ PackageCfg/$ +if(SHOW_LINKING) + set( + CMAKE_ECHO_LINK_EXECUTABLE + " -E echo \"Flags: \"" + " -E echo \"LinkFlags: \"" + "echo \"LinkLibraries: \" > " ) -endforeach(linkelper ) - -target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) -target_link_libraries(LinkStatic archiveplumedKernel PlumedStaticWrapper) -target_link_libraries(LinkRuntime PlumedDynamicWrapper) - -include(CMakePrintHelpers) -cmake_print_properties(TARGETS cltools plumed_bin - PROPERTIES COMPILE_DEFINITIONS) - -cmake_print_properties(TARGETS blas config PROPERTIES STATIC_LIBRARY_OPTIONS -INTERFACE_LINK_OPTIONS LINK_OPTIONS -INTERFACE_LINK_FLAGS LINK_FLAGS -INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS -INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS -INTERFACE_LINK_LIBRARIES LINK_LIBRARIES -INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES ) + set(CMAKE_ECHO_STANDARD_LIBRARIES ${CMAKE_CXX_STANDARD_LIBRARIES}) + set(CMAKE_ECHO_FLAGS ${CMAKE_CXX_FLAGS}) + set(CMAKE_ECHO_LINK_FLAGS ${CMAKE_CXX_LINK_FLAGS}) + set(CMAKE_ECHO_IMPLICIT_LINK_DIRECTORIES ${CMAKE_CXX_IMPLICIT_LINK_DIRECTORIES}) + + set(CMAKE_ECHO_COMPILE_OBJECT + " -E echo \"\" >> ") + + file(WRITE null.echo "") + + #add_executable(LinkLine "") + foreach(linkelper Shared Static Runtime) + add_executable(Link${linkelper} + null.echo + ) + set_target_properties( + Link${linkelper} + PROPERTIES + LINKER_LANGUAGE ECHO + SUFFIX ".txt" + ) + add_custom_command( + TARGET Link${linkelper} + POST_BUILD + # COMMAND ${CMAKE_COMMAND} -E copy $ PackageCfg/$ + COMMAND ${CMAKE_COMMAND} -E echo $ PackageCfg/$ + ) + endforeach(linkelper ) + + target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) + target_link_libraries(LinkStatic archiveplumedKernel PlumedStaticWrapper) + target_link_libraries(LinkRuntime PlumedDynamicWrapper) +endif(SHOW_LINKING) +# include(CMakePrintHelpers) +# cmake_print_properties(TARGETS cltools plumed_bin +# PROPERTIES COMPILE_DEFINITIONS) + +# cmake_print_properties(TARGETS blas config PROPERTIES STATIC_LIBRARY_OPTIONS +# INTERFACE_LINK_OPTIONS LINK_OPTIONS +# INTERFACE_LINK_FLAGS LINK_FLAGS +# INTERFACE_COMPILE_DEFINITIONS COMPILE_DEFINITIONS +# INTERFACE_COMPILE_OPTIONS COMPILE_OPTIONS +# INTERFACE_LINK_LIBRARIES LINK_LIBRARIES +# INTERFACE_INCLUDE_DIRECTORIES INCLUDE_DIRECTORIES ) message("PLUMED_LIBS: ${PLUMED_LIBS}") message("PLUMED_DYNAMIC_LIBS: ${PLUMED_DYNAMIC_LIBS}") diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt index 57c9cc47c9..0f5155114e 100644 --- a/src/cmake/CMakeLists.txt +++ b/src/cmake/CMakeLists.txt @@ -1,3 +1,93 @@ -install(FILES PlumedUserMacros.cmake - DESTINATION ${DIRS_CMAKE_INSTALL} +################################################################################ +##########################Creating PlumedConfig.cmake########################### +################################################################################ +include(CMakePackageConfigHelpers) +set (EXTERNAL_PACKAGES) +#when package are found in src/* the ${dep}_FOUND should be made PARENT_SCOPE + +#export eventual helper variables options +foreach(opt + #blas and lapack + MKLROOT BLA_STATIC BLA_VENDOR BLA_F95 BLA_PREFER_PKGCONFIG + #GSL options + GSL_ROOT_DIR + ) + if(${opt}) + list(APPEND EXTERNAL_PACKAGES "set(${opt} ${${opt}})") + endif() +endforeach() + +#these packages are called with find_package(name) without options +foreach(dep BLAS LAPACK OpenMP MPI GSL ZLIB Backtrace) + if(${dep}_FOUND) + list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep})") + endif() +endforeach() + +if(PkgConfig_FOUND) + list(APPEND EXTERNAL_PACKAGES "\nfind_dependency(PkgConfig)") + #foreach(dep FFTW) + if(FFTW_FOUND) + list(APPEND EXTERNAL_PACKAGES + "pkg_search_module(FFTW fftw3 IMPORTED_TARGET)") + endif() + #endforeach() +endif() + +#this adds the dependecies to Boost if they are required +set(BoostCompontents) +if(Boost_GRAPH_FOUND) + list(APPEND BoostCompontents "graph") +endif() +if(Boost_SERIALIZATION_FOUND) + list(APPEND BoostCompontents "serialization") +endif() + +if(BoostCompontents) + list(JOIN BoostCompontents " " BoostCompontents) + list(APPEND EXTERNAL_PACKAGES + "find_dependency(Boost COMPONENTS ${BoostCompontents})") +endif() + +list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) + +configure_package_config_file( + PlumedConfig.cmake.in + Plumed2Config.cmake + INSTALL_DESTINATION + ${DIRS_CMAKE_INSTALL} + PATH_VARS DIRS_INCLUDE_INSTALL + DIRS_LIB_INSTALL + DIRS_BIN_INSTALL ) + +################################################################################ +######################Creating Plumed2ConfigVersion.cmake####################### +################################################################################ +write_basic_package_version_file(Plumed2ConfigVersion.cmake + VERSION ${PLUMED_VERSION_MAJOR}.${PLUMED_VERSION_MINOR}.${PLUMED_VERSION_PATCH} + #COMPATIBILITY + COMPATIBILITY SameMinorVersion +) + +install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake + ${CMAKE_CURRENT_BINARY_DIR}/Plumed2ConfigVersion.cmake + PlumedUserMacros.cmake #This installs the macros for the user + DESTINATION ${DIRS_CMAKE_INSTALL} +) + +#this is needed to have PlumedUserMacros.cmake avaiable in the build configuration +file(COPY PlumedUserMacros.cmake + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} +) + +foreach(exportetTargets Plumed2MODULES Plumed2WRAPPERS Plumed2KERNELS Plumed2EXEC) + install(EXPORT ${exportetTargets} + NAMESPACE Plumed2:: + DESTINATION ${DIRS_CMAKE_INSTALL} + ) + export(EXPORT ${exportetTargets} + NAMESPACE Plumed2:: + FILE "${CMAKE_CURRENT_BINARY_DIR}/${exportetTargets}.cmake" + ) +endforeach(exportetTargets ) diff --git a/src/lib/PlumedConfig.cmake.in b/src/cmake/PlumedConfig.cmake.in similarity index 73% rename from src/lib/PlumedConfig.cmake.in rename to src/cmake/PlumedConfig.cmake.in index 2d99a2cd0d..f428f5cd7c 100644 --- a/src/lib/PlumedConfig.cmake.in +++ b/src/cmake/PlumedConfig.cmake.in @@ -14,8 +14,8 @@ include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") #user macros are included in this .cmake include("${CMAKE_CURRENT_LIST_DIR}/PlumedUserMacros.cmake") -set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") -set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") -set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") +#set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") +#set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") +#set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") check_required_components(Plumed2) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index f657515787..d733999c94 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -40,7 +40,6 @@ macro(DECLAREPLUMEDMODULE module_name default_status) if(${module_${module_name}} ) add_library(${module_name} OBJECT ${DECLAREPLUMEDMODULE_SOURCES}) - target_include_directories(${module_name} PRIVATE ${PLUMED_SRC}) list(APPEND modulesForKernel ${module_name}) set(modulesForKernel ${modulesForKernel} PARENT_SCOPE) #add default headers diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 8e8661d7c3..810022ace0 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -390,8 +390,12 @@ target_link_libraries(Config PUBLIC config) target_include_directories(Config PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) -target_include_directories(Config PUBLIC +#the build_interface makes sure that everithing that depends on config can include to anythinf in builded plumed +#the install_interfaces does the same but with the installed plumed +target_include_directories(config INTERFACE $ + $ + $ ) configure_file(Makefile.conf.xxd.compiler.sh.in diff --git a/src/lepton/CMakeLists.txt b/src/lepton/CMakeLists.txt index e580f10310..f00d5fa900 100644 --- a/src/lepton/CMakeLists.txt +++ b/src/lepton/CMakeLists.txt @@ -21,3 +21,10 @@ NEEDS DEPENDS asmjit ) + +if(module_${module_name} ) + #needs some headers from asmjit, but it is not linked to config + target_include_directories(${module_name} + PRIVATE $ + $) +endif() \ No newline at end of file diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 34e3458fb6..117bc0330e 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -257,77 +257,3 @@ foreach(type runtime shared static) CONTENT ${Plumed_inc} ) endforeach(type runtime shared static) - - -################################################################################ -##########################Creating PlumedConfig.cmake########################### -################################################################################ -include(CMakePackageConfigHelpers) -set (EXTERNAL_PACKAGES) -#when package are found in src/* the ${dep}_FOUND should be made PARENT_SCOPE - -#export eventual helper variables options -foreach(opt - #blas and lapack - MKLROOT BLA_STATIC BLA_VENDOR BLA_F95 BLA_PREFER_PKGCONFIG - #GSL options - GSL_ROOT_DIR - ) - if(${opt}) - list(APPEND EXTERNAL_PACKAGES "set(${opt} ${${opt}})") - endif() -endforeach() - -#these packages are called with find_package(name) without options -foreach(dep BLAS LAPACK OpenMP MPI GSL ZLIB Backtrace) - if(${dep}_FOUND) - list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep})") - endif() -endforeach() - -if(PkgConfig_FOUND) - list(APPEND EXTERNAL_PACKAGES "\nfind_dependency(PkgConfig)") - #foreach(dep FFTW) - if(FFTW_FOUND) - list(APPEND EXTERNAL_PACKAGES - "pkg_search_module(FFTW fftw3 IMPORTED_TARGET)") - endif() - #endforeach() -endif() - -#this adds the dependecies to Boost if they are required -set(BoostCompontents) -if(Boost_GRAPH_FOUND) - list(APPEND BoostCompontents "graph") -endif() -if(Boost_SERIALIZATION_FOUND) - list(APPEND BoostCompontents "serialization") -endif() - -if(BoostCompontents) - list(JOIN BoostCompontents " " BoostCompontents) - list(APPEND EXTERNAL_PACKAGES - "find_dependency(Boost COMPONENTS ${BoostCompontents})") -endif() - -list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) - -configure_package_config_file( - PlumedConfig.cmake.in - Plumed2Config.cmake - INSTALL_DESTINATION - ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/cmake/Plumed - PATH_VARS DIRS_INCLUDE_INSTALL - DIRS_LIB_INSTALL - DIRS_BIN_INSTALL -) - -write_basic_package_version_file(Plumed2ConfigVersion.cmake - VERSION ${PLUMED_VERSION_MAJOR}.${PLUMED_VERSION_MINOR}.${PLUMED_VERSION_PATCH} - #COMPATIBILITY - COMPATIBILITY SameMinorVersion -) - -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake - ${CMAKE_CURRENT_BINARY_DIR}/PlumedConfigVersion.cmake - DESTINATION ${DIRS_CMAKE_INSTALL}) diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 857ba95bff..124c1213b2 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -13,7 +13,6 @@ target_link_libraries(plumed_bin PUBLIC set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} ) -target_include_directories(plumed_bin PRIVATE ${PLUMED_SRC}) #statically linked plumed #$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) @@ -28,7 +27,6 @@ target_link_libraries(plumed_bin_static PUBLIC set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static ) -target_include_directories(plumed_bin_static PRIVATE ${PLUMED_SRC}) #runtime linked plumed #$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) @@ -41,7 +39,6 @@ target_link_libraries(plumed_bin_runtime set_target_properties(plumed_bin_runtime PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-runtime ) -target_include_directories(plumed_bin_runtime PRIVATE ${PLUMED_SRC}) install (TARGETS plumed_bin EXPORT Plumed2EXEC From 4ba04375eb3dcb2b2e9a954c389cdc21e39c07d2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 23 Aug 2023 11:33:46 +0200 Subject: [PATCH 135/182] changed the exit code for skip to 125 --- regtest/CMakeLists.txt | 16 +++++--- regtest/scripts/run_ctest | 79 ++++++++++++++++++++++++++++++--------- 2 files changed, 71 insertions(+), 24 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index bbb6c58675..086d575863 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -21,7 +21,7 @@ set(PLUMED_TEST_KNOWN_TYPES #simplemd driver #sum_hills - #make + make #plumed #python ) @@ -47,9 +47,12 @@ function(PLUMED_TEST) list(FIND PLUMED_TEST_KNOWN_TYPES ${type} TYPE_KNOWN) if(TYPE_KNOWN EQUAL -1) - message(WARNING #FATAL_ERROR - "Test ${testname}::Test TYPE \"${type}\" is not in the" - "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") + # message(WARNING #FATAL_ERROR + # "Test ${testname}::Test TYPE \"${type}\" is not in the " + # "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") + return() + endif() + if (NOT ${type} STREQUAL "make") return() endif() @@ -76,7 +79,8 @@ function(PLUMED_TEST) add_test(NAME ${testname} COMMAND ${run_ctest} $ - -a "${type} ${args}" + -t "${type}" + -a "${args}" -d ${CMAKE_CURRENT_SOURCE_DIR} -s ${CMAKE_SOURCE_DIR} ${popt} ${PLUMED_TEST_MPIPROCS} @@ -92,7 +96,7 @@ function(PLUMED_TEST) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" - SKIP_RETURN_CODE 127 + SKIP_RETURN_CODE 125 LABELS "${PLUMED_TEST_LABELS}") endfunction(PLUMED_TEST) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index e135dc0ed6..edc26db66b 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -1,13 +1,13 @@ #! /usr/bin/env bash -fixzeroes () { -file=$1 +fixzeroes() { + file=$1 -grep -q "\x00" "$file" && exit 0 + grep -q "\x00" "$file" && exit 0 -sed "s/-\(0\.0*0 \)/ \1/g; - s/-\(0\.0*0$\)/ \1/g" "$file" > "$file.$$.tmp" -mv "$file.$$.tmp" "$file" + sed "s/-\(0\.0*0 \)/ \1/g; + s/-\(0\.0*0$\)/ \1/g" "$file" >"$file.$$.tmp" + mv "$file.$$.tmp" "$file" } @@ -24,11 +24,11 @@ setupAndCheckMPI() { if ! $plumed_nompi config -q has mpi; then echo "NOT_APPLICABLE (MPI NOT INSTALLED)" - return 127 + return 125 fi if [[ "$valgrind" != "env" ]]; then echo "NOT_APPLICABLE (MPI cannot be used with valgrind)" - return 127 + return 125 fi else @@ -51,7 +51,7 @@ checkDependencies() { else echo "NOT_APPLICABLE ($need NOT ENABLED)" fi - return 127 + return 125 fi done @@ -67,7 +67,7 @@ checkDependencies() { else echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" fi - return 127 + return 125 fi done } @@ -118,7 +118,7 @@ setup() { else echo "NOT_APPLIABLE (plumed_custom_skip)" fi - return 127 + return 125 fi fi @@ -246,9 +246,9 @@ EOF } -run() { +run_driver() { runcommand="$mpi $plumed" - echo "running \"$runcommand ${args} > out 2> err\"" + echo "running \"$runcommand driver ${args} > out 2> err\"" #here I need splitting $runcommand ${args} >out 2>err returnvalue=$? @@ -260,6 +260,47 @@ run() { return $returnvalue } +run_make() { + otherLang="" + files=$(ls ./*.cpp) + # THIS IS A TODO!! + # if make print-fortran | grep "FC=$" 1>/dev/null; then + # echo "NOT_APPLICABLE (FC NOT FOUND)" + # return 2 + # fi + if test "$plumed_language" = fortran || test "$plumed_language" = fortran08; then + otherLang="enable_language (Fortran)" + # if test "$plumed_language" = fortran08; then + # otherLang="enable_language (Fortran)\nset (CMAKE_Fortran_STANDARD 2008)" + # fi + files=$(ls ./*.f90) + elif test "$plumed_language" = c; then + #C + otherLang="enable_language (C)" + files=$(ls ./*.c) + elif test "$plumed_language" = c11; then + #C11 + otherLang="set (CMAKE_CXX_STANDARD 11)" + fi + cat < CMakeLists.txt +cmake_minimum_required(VERSION 3.20) +project(exe-test CXX) +$otherLang +find_package(Plumed2 REQUIRED) +add_executable(exe ${files}) +install (TARGETS exe + RUNTIME DESTINATION ${PWD} +) +EOF + mkdir build + { + cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release + cmake --build ./build + cmake --install ./build + $mpi $valgrind ./exe $arg + } >out 2>err +} + check() { if [[ -x plumed_regtest_after ]]; then ./plumed_regtest_after @@ -301,7 +342,7 @@ check() { } #this settings make the pipe exit with failure code of any command -#so the program exits with the exit state of the scripta and not the +#so the program exits with the exit state of the scripta and not the #one of tee set -o pipefail { @@ -320,7 +361,7 @@ set -o pipefail plumed_modules="" plumed_needs="" extra_files="" - + export valgrind=env ##########This will be deleted for debugging purpose########## @@ -330,7 +371,7 @@ set -o pipefail echo "* $i" done ############### - while getopts "a:d:e:m:n:p:s:v" option; do + while getopts "a:d:e:m:n:p:s:t:v" option; do ##########This will be deleted for debugging purpose########## echo "option $option : $OPTARG" ############### @@ -344,6 +385,7 @@ set -o pipefail p) mpiprocs=${OPTARG} ;; #the plumed root directory s) sourcedir=${OPTARG} ;; + t) type=${OPTARG} ;; #activates valgrind v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; *) @@ -361,10 +403,11 @@ set -o pipefail echo "++ Processors: $mpiprocs" echo "++ Extra files: $extra_files" echo "++ Plumed needs: $plumed_needs" - #this runs the different set ups function, the test and the checks and communicate where something is going wrong - for runner in setupAndCheckMPI checkDependencies setup run check; do + #this runs the different set ups function, the test and the checks and communicate where something is going wrong + for runner in setupAndCheckMPI checkDependencies setup "run_${type}" check; do $runner rt=$? + echo $rt if [[ $rt != 0 ]]; then echo "CAUSE: $runner exited with $rt" exit $rt From a86c6e255998618ae2c341760471add86937f05b Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 23 Aug 2023 15:31:08 +0200 Subject: [PATCH 136/182] created make test , as now works for installed targets --- CMakeLists.txt | 4 ++-- regtest/CMakeLists.txt | 9 ++++++++- regtest/scripts/run_ctest | 24 ++++++++++++++++++------ src/config/CMakeLists.txt | 29 ++++++++++++++++++++++------- 4 files changed, 50 insertions(+), 16 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 390cbf6f38..3831d36323 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -59,8 +59,8 @@ option(CMAKE_EXPORT_COMPILE_COMMANDS "Enable/Disable output of compile commands add_subdirectory(src) add_subdirectory(scripts) add_subdirectory(fortran) -#enable_testing() -#add_subdirectory(regtest) +enable_testing() +add_subdirectory(regtest) #add_subdirectory(vim) install(DIRECTORY patches diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 086d575863..605c348ea4 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -7,7 +7,10 @@ project(Plumed2Tests LANGUAGES CXX) enable_testing() if(NOT TARGET Plumed2::plumed_bin) - find_package(Plumed2 REQUIRED) + find_package(Plumed2 REQUIRED) + #This sets up the environmental variable CMAKE_PREFIX_PATH in run_ctest + #when testing in the build environment + set(STANDALONE_TESTS ON) endif() set(run_ctest @@ -77,6 +80,9 @@ function(PLUMED_TEST) set (mopt "-n") endif() + if(NOT STANDALONE_TESTS) + set(PLUMED_TEST_NOT_STANDALONE "-c ${CMAKE_BINARY_DIR}/src/cmake") + endif() add_test(NAME ${testname} COMMAND ${run_ctest} $ -t "${type}" @@ -87,6 +93,7 @@ function(PLUMED_TEST) ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} ${mopt} ${PLUMED_TEST_MODULES} + ${PLUMED_TEST_NOT_STANDALONE} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index edc26db66b..23062f4c61 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -263,7 +263,7 @@ run_driver() { run_make() { otherLang="" files=$(ls ./*.cpp) - # THIS IS A TODO!! + # THIS IS A TODO? # if make print-fortran | grep "FC=$" 1>/dev/null; then # echo "NOT_APPLICABLE (FC NOT FOUND)" # return 2 @@ -286,17 +286,25 @@ run_make() { cmake_minimum_required(VERSION 3.20) project(exe-test CXX) $otherLang +message("CMAKE_PREFIX_PATH \${CMAKE_PREFIX_PATH}") +message("Plumed2_DIR \${Plumed2_DIR}") find_package(Plumed2 REQUIRED) add_executable(exe ${files}) +target_link_libraries(exe PUBLIC Plumed2::sharedplumedKernel) install (TARGETS exe RUNTIME DESTINATION ${PWD} ) EOF mkdir build { - cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release - cmake --build ./build - cmake --install ./build + if [[ -n ${cmake_env} ]]; then + echo "->${cmake_env}" + Plumed2_DIR=${cmake_env} + export Plumed2_DIR=${Plumed2_DIR} + fi + cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release -DPlumed2_DIR="${Plumed2_DIR}" && \ + cmake --build ./build && \ + cmake --install ./build && \ $mpi $valgrind ./exe $arg } >out 2>err } @@ -361,6 +369,7 @@ set -o pipefail plumed_modules="" plumed_needs="" extra_files="" + cmake_env="" export valgrind=env @@ -371,13 +380,14 @@ set -o pipefail echo "* $i" done ############### - while getopts "a:d:e:m:n:p:s:t:v" option; do + while getopts "a:c:d:e:m:n:p:s:t:v" option; do ##########This will be deleted for debugging purpose########## echo "option $option : $OPTARG" ############### case "$option" in #the directory with the source of the ttest a) args=${OPTARG} ;; + c) cmake_env=${OPTARG} ;; d) dir=${OPTARG} ;; e) extra_files=${OPTARG} ;; m) plumed_modules=${OPTARG} ;; @@ -394,7 +404,7 @@ set -o pipefail ;; esac done - + echo "++ dir: $dir" #if these works, there should not be reason to use config for the settings anymore #but only for the functions plumed_regtest_after and plumed_regtest_before @@ -403,6 +413,8 @@ set -o pipefail echo "++ Processors: $mpiprocs" echo "++ Extra files: $extra_files" echo "++ Plumed needs: $plumed_needs" + + #this runs the different set ups function, the test and the checks and communicate where something is going wrong for runner in setupAndCheckMPI checkDependencies setup "run_${type}" check; do $runner diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 810022ace0..677ee410f4 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -386,18 +386,33 @@ target_compile_definitions(config _REENTRANT=1 ) -target_link_libraries(Config PUBLIC config) -target_include_directories(Config PRIVATE - ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) - #the build_interface makes sure that everithing that depends on config can include to anythinf in builded plumed #the install_interfaces does the same but with the installed plumed target_include_directories(config INTERFACE - $ - $ - $ + $#THESE ARE THE INCLUDE PATH for the make tests and standard code + $#THESE ARE THE INCLUDE PATH for the make tests and standard code (this make possible the use of `#include "plumed/subdir/header.h"`) + $#THESE ARE THE INCLUDE PATH for the make tests and standard code (this make possible the use of `#include "plumed/subdir/header.h"`) + + $#THESE ARE THE INCLUDE PATH for PLUGINS + $#THESE ARE THE INCLUDE PATH for PLUGINS + $#THESE ARE THE INCLUDE PATH for PLUGINS ) +#This makes the `#include "plumed/subdir/header.h"` avaiable in a not instaled plumed +file(MAKE_DIRECTORY + ${CMAKE_BINARY_DIR}/includesource + ${CMAKE_BINARY_DIR}/includebinary) + +file(CREATE_LINK ${PLUMED_SOURCE_SRC} ${CMAKE_BINARY_DIR}/includesource/plumed + SYMBOLIC) +file(CREATE_LINK ${PLUMED_BINARY_SRC} ${CMAKE_BINARY_DIR}/includebinary/plumed + SYMBOLIC) +################################################################################ + +target_link_libraries(Config PUBLIC config) +target_include_directories(Config PRIVATE + ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) + configure_file(Makefile.conf.xxd.compiler.sh.in Makefile.conf.xxd.compiler.sh @ONLY) configure_file(${PLUMED_MAIN_DIR}/Makefile.conf.in From 207206cea41bedef68187289a20822bcc73610e0 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 24 Aug 2023 13:28:58 +0200 Subject: [PATCH 137/182] clarified the paralel between the makefile and the list for liraries and executable --- src/CMakeLists.txt | 75 +++++++++++++++++++++++++++++++---------- src/main/CMakeLists.txt | 33 ++++++++++-------- 2 files changed, 76 insertions(+), 32 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 1a31c6c679..3db2f22232 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -254,43 +254,82 @@ endif(${modulesDependenciesProblems}) ################################################################################ set(KernelTargets "") +#In the original makefile: +#->#OBJ_DYNAMIC_WRAPPER := ../wrapper/Plumed.o (here is target PlumedDynamicWrapper) +#->#OBJ_WRAPPER := ../wrapper/PlumedStatic.o (here is target PlumedStaticWrapper) foreach(activeModule ${modulesForKernel}) list(APPEND KernelTargets $) endforeach(activeModule ${modulesForKernel}) -#these targets build the two libPlumedKernel.so -#building the shared libraries with the collected modules +###############################libplumedKernel.so############################### +#sharedplumedKernel collects all the module objects in a single shared object +#->#PLUMED_KERNEL := $(PLUMED_LIBDIR)lib$(PLUMED_NAME)Kernel.$(SOEXT) +#the old makefile recipe is: +#->#$(PLUMED_KERNEL):$(OBJ_KERNEL) +#-># $(LDSHARED) -o $@ $^ $(SONAME_OPTION),"$(SONAME_INSTALL_PATH)$(notdir $@)" $(DYNAMIC_LIBS) +#Cmake will automatically make the so relocatable on install add_library(sharedplumedKernel SHARED) -set_target_properties(sharedplumedKernel - PROPERTIES - LIBRARY_OUTPUT_NAME ${program_name}Kernel - ) +set_target_properties(sharedplumedKernel PROPERTIES + LIBRARY_OUTPUT_NAME ${program_name}Kernel) target_link_libraries(sharedplumedKernel PUBLIC ${modulesForKernel} # OBJ_KERNEL without config Config #within OBJ_KERNEL ) -add_library(archiveplumedKernel STATIC) -set_target_properties(archiveplumedKernel - PROPERTIES - #LIBRARY_OUTPUT_NAME ${program_name} - ARCHIVE_OUTPUT_NAME ${program_name} - +###############################libplumedWrapper.a############################### +#archiveplumedWrapper contains the dynamic wrapper +#->#PLUMED_WRAPPER_LIB := $(PLUMED_LIBDIR)lib$(PLUMED_NAME)Wrapper.a +#the old makefile recipe is: +#->#$(PLUMED_WRAPPER_LIB): $(OBJ_DYNAMIC_WRAPPER) +#-># $(AR_CR) $@ $^ +add_library(archiveplumedWrapper STATIC) +set_target_properties(archiveplumedWrapper PROPERTIES + ARCHIVE_OUTPUT_NAME ${program_name}Wrapper) +target_link_libraries(archiveplumedWrapper PUBLIC + PlumedDynamicWrapper ) -target_link_libraries(archiveplumedKernel PUBLIC + +###################################libplumed.a################################## +#archiveplumedKernelWithMain contains the kernel objects ready to be statically linked +#it also contains the main function +#->#$(LD_RO) install/kernel.o $(OBJ_KERNEL) +#-># $(LD_RO) install/kernel.o $(OBJ_KERNEL) +#the old makefile recipe is: +#->#install/lib$(program_name).a: install/kernel.o $(OBJ_WRAPPER) +#-># $(AR_CR) $@ $^ +add_library(archiveplumedKernelWithMain STATIC) +set_target_properties(archiveplumedKernelWithMain PROPERTIES + ARCHIVE_OUTPUT_NAME ${program_name}) +target_link_libraries(archiveplumedKernelWithMain PUBLIC ${modulesForKernel} # OBJ_KERNEL without config Config #within OBJ_KERNEL + PlumedStaticWrapper ) -#add_library(libplumedStatic OBJECT ${KernelTargets}) -#target_link_libraries(libplumedStatic INTERFACE ${modulesForKernel}) -install (TARGETS PlumedDynamicWrapper PlumedStaticWrapper + +##################################libplumed.so################################## +#sharedplumedMain contains the main function and need to be linked to the shared +#kernel +#->#PLUMED_SHARED_OBJ := $(PLUMED_LIBDIR)lib$(PLUMED_NAME).$(SOEXT) +#the old makefile recipe is: +#->#$(PLUMED_SHARED_OBJ): $(OBJ_WRAPPER) $(PLUMED_KERNEL) +#-># $(LDSHARED) -o $@ $^ $(SONAME_OPTION),"$(SONAME_INSTALL_PATH)$(notdir $@)" +add_library(sharedplumedMain SHARED) +set_target_properties(sharedplumedMain PROPERTIES + LIBRARY_OUTPUT_NAME ${program_name}) +target_link_libraries(sharedplumedMain PUBLIC + PlumedStaticWrapper #object containging the main + sharedplumedKernel #the shared library with the kernel and the modules +) +##########################end of libraries declaration########################## +#installing the libraries +install (TARGETS archiveplumedWrapper PlumedDynamicWrapper PlumedStaticWrapper EXPORT Plumed2WRAPPERS ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} LIBRARY DESTINATION ${DIRS_LIB_INSTALL} ) -install (TARGETS archiveplumedKernel sharedplumedKernel +install (TARGETS sharedplumedKernel archiveplumedKernelWithMain sharedplumedMain EXPORT Plumed2KERNELS ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} LIBRARY DESTINATION ${DIRS_LIB_INSTALL} @@ -380,7 +419,7 @@ if(SHOW_LINKING) endforeach(linkelper ) target_link_libraries(LinkShared sharedplumedKernel PlumedStaticWrapper) - target_link_libraries(LinkStatic archiveplumedKernel PlumedStaticWrapper) + target_link_libraries(LinkStatic archiveplumedKernelWithMain PlumedStaticWrapper) target_link_libraries(LinkRuntime PlumedDynamicWrapper) endif(SHOW_LINKING) # include(CMakePrintHelpers) diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index c10d1db1f5..0dbfaa832f 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -2,10 +2,15 @@ set(module_name main) set(module_${module_name} ON CACHE INTERNAL "always active core module ${module_name}") +#In the original makefile: +#->#OBJ_DYNAMIC_WRAPPER := ../wrapper/Plumed.o (here is target PlumedDynamicWrapper) +#->#OBJ_WRAPPER := ../wrapper/PlumedStatic.o (here is target PlumedStaticWrapper) + #dynamically linked plumed -#$(PLUMED_MAIN_SHARED): $(OBJ_MAIN) $(OBJ_WRAPPER) $(PLUMED_KERNEL) +#original make recipe: +#->#$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) +#-># $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) $(DYNAMIC_LIBS) add_executable(plumed_bin main.cpp)#OBJ_MAIN -add_executable(Plumed2::plumed_bin ALIAS plumed_bin) target_link_libraries(plumed_bin PUBLIC sharedplumedKernel #PLUMED_KERNEL PlumedStaticWrapper #OBJ_WRAPPER @@ -14,29 +19,24 @@ set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} ) -#this alias is needed for build configuration tests -add_executable(Plumed2::plumed_bin ALIAS plumed_bin) - #statically linked plumed -#$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) +#original make recipe (links the objects, same as the target archiveplumedKernelWithMain): +#->#$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) +#-># $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) $(DYNAMIC_LIBS) add_executable(plumed_bin_static main.cpp) #$(OBJ_MAIN) -add_executable(Plumed2::plumed_bin_static ALIAS plumed_bin_static) target_link_libraries(plumed_bin_static PUBLIC - PlumedStaticWrapper #$(OBJ_WRAPPER) - archiveplumedKernel - #${modulesForKernel} #$(OBJ_KERNEL) - #Config #extra options (are within OBJ_KERNEL in original Makefile) + archiveplumedKernelWithMain ) set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static ) #runtime linked plumed -#$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) +#->#$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) +#-># $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) add_executable(plumed_bin_runtime main.cpp) -add_executable(Plumed2::plumed_bin_runtime ALIAS plumed_bin_runtime) target_link_libraries(plumed_bin_runtime PUBLIC - PlumedDynamicWrapper #OBJ_DYNAMIC_WRAPPER + archiveplumedWrapper #OBJ_DYNAMIC_WRAPPER ) set_target_properties(plumed_bin_runtime PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-runtime @@ -52,6 +52,11 @@ EXPORT Plumed2EXEC RUNTIME DESTINATION ${DIRS_EXTRA_INSTALL}) +#the executable alias are needed for testing in build-configuration +add_executable(Plumed2::plumed_bin ALIAS plumed_bin) +add_executable(Plumed2::plumed_bin_static ALIAS plumed_bin_static) +add_executable(Plumed2::plumed_bin_runtime ALIAS plumed_bin_runtime) + #consider adding install manifest: #install(CODE "string(REPLACE \";\" \"\\n\" MY_CMAKE_INSTALL_MANIFEST_CONTENT \"\$\{CMAKE_INSTALL_MANIFEST_FILES\}\")\n\ # file(WRITE my_install_manifest.txt \"\$\{MY_CMAKE_INSTALL_MANIFEST_CONTENT\}\")") From 5bfed3daebbb459e92062d28a32350afb52eac82 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 24 Aug 2023 17:58:12 +0200 Subject: [PATCH 138/182] Polishing of the lists --- src/CMakeLists.txt | 10 +++------- src/cmake/CMakeLists.txt | 2 +- src/cmake/PlumedConfig.cmake.in | 2 +- src/config/CMakeLists.txt | 5 +++-- src/main/CMakeLists.txt | 12 ++++++------ src/wrapper/CMakeLists.txt | 23 +++++++++++++---------- 6 files changed, 27 insertions(+), 27 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 3db2f22232..9778f660b1 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -323,14 +323,10 @@ target_link_libraries(sharedplumedMain PUBLIC ) ##########################end of libraries declaration########################## #installing the libraries -install (TARGETS archiveplumedWrapper PlumedDynamicWrapper PlumedStaticWrapper - EXPORT Plumed2WRAPPERS - ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} - LIBRARY DESTINATION ${DIRS_LIB_INSTALL} -) -install (TARGETS sharedplumedKernel archiveplumedKernelWithMain sharedplumedMain - EXPORT Plumed2KERNELS +install (TARGETS + sharedplumedKernel archiveplumedKernelWithMain archiveplumedWrapper sharedplumedMain + EXPORT Plumed2LIBS ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} LIBRARY DESTINATION ${DIRS_LIB_INSTALL} ) diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt index 0f5155114e..d5c3b3cb7b 100644 --- a/src/cmake/CMakeLists.txt +++ b/src/cmake/CMakeLists.txt @@ -81,7 +81,7 @@ file(COPY PlumedUserMacros.cmake DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) -foreach(exportetTargets Plumed2MODULES Plumed2WRAPPERS Plumed2KERNELS Plumed2EXEC) +foreach(exportetTargets Plumed2MODULES Plumed2WRAPPERS Plumed2LIBS Plumed2EXEC) install(EXPORT ${exportetTargets} NAMESPACE Plumed2:: DESTINATION ${DIRS_CMAKE_INSTALL} diff --git a/src/cmake/PlumedConfig.cmake.in b/src/cmake/PlumedConfig.cmake.in index f428f5cd7c..6f26f78b32 100644 --- a/src/cmake/PlumedConfig.cmake.in +++ b/src/cmake/PlumedConfig.cmake.in @@ -8,7 +8,7 @@ include(CMakeFindDependencyMacro) include("${CMAKE_CURRENT_LIST_DIR}/Plumed2MODULES.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2WRAPPERS.cmake") -include("${CMAKE_CURRENT_LIST_DIR}/Plumed2KERNELS.cmake") +include("${CMAKE_CURRENT_LIST_DIR}/Plumed2LIBS.cmake") include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") #user macros are included in this .cmake diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt index 677ee410f4..143941b8a8 100644 --- a/src/config/CMakeLists.txt +++ b/src/config/CMakeLists.txt @@ -389,11 +389,12 @@ target_compile_definitions(config #the build_interface makes sure that everithing that depends on config can include to anythinf in builded plumed #the install_interfaces does the same but with the installed plumed target_include_directories(config INTERFACE + # these are relative to ${CMAKE_INSTALL_PREFIX}, in this way config is relocatable after install $#THESE ARE THE INCLUDE PATH for the make tests and standard code + $#THESE ARE THE INCLUDE PATH for PLUGINS + $#THESE ARE THE INCLUDE PATH for the make tests and standard code (this make possible the use of `#include "plumed/subdir/header.h"`) $#THESE ARE THE INCLUDE PATH for the make tests and standard code (this make possible the use of `#include "plumed/subdir/header.h"`) - - $#THESE ARE THE INCLUDE PATH for PLUGINS $#THESE ARE THE INCLUDE PATH for PLUGINS $#THESE ARE THE INCLUDE PATH for PLUGINS ) diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 0dbfaa832f..953f937b8d 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -43,14 +43,14 @@ set_target_properties(plumed_bin_runtime ) install (TARGETS plumed_bin -EXPORT Plumed2EXEC -RUNTIME -DESTINATION ${DIRS_BIN_INSTALL}) + EXPORT Plumed2EXEC + RUNTIME + DESTINATION ${DIRS_BIN_INSTALL}) install (TARGETS plumed_bin_runtime -EXPORT Plumed2EXEC -RUNTIME -DESTINATION ${DIRS_EXTRA_INSTALL}) + EXPORT Plumed2EXEC + RUNTIME + DESTINATION ${DIRS_EXTRA_INSTALL}) #the executable alias are needed for testing in build-configuration add_executable(Plumed2::plumed_bin ALIAS plumed_bin) diff --git a/src/wrapper/CMakeLists.txt b/src/wrapper/CMakeLists.txt index c4f32c6ce4..1db5b18f14 100644 --- a/src/wrapper/CMakeLists.txt +++ b/src/wrapper/CMakeLists.txt @@ -1,18 +1,21 @@ -set(module_name wrapper) #this is not a module, this is set up to make easier the dependency interface -set(module_${module_name} ON CACHE INTERNAL "always active core module ${module_name}") +set(module_wrapper ON CACHE INTERNAL "always active core module wrapper") + add_library(PlumedStaticWrapper OBJECT PlumedStatic.cpp) +target_link_libraries(PlumedStaticWrapper PUBLIC config ) +set_target_properties(PlumedStaticWrapper PROPERTIES PUBLIC_HEADER "Plumed.h") + add_library(PlumedDynamicWrapper OBJECT Plumed.c) -foreach(lib PlumedStaticWrapper PlumedDynamicWrapper) - target_link_libraries(${lib} PUBLIC config) - set_property(TARGET ${lib} APPEND PROPERTY PUBLIC_HEADER "${CMAKE_CURRENT_SOURCE_DIR}/Plumed.h") -endforeach(lib PlumedStaticWrapper PlumedDynamicWrapper) +target_link_libraries(PlumedDynamicWrapper PUBLIC config ) +set_target_properties(PlumedDynamicWrapper PROPERTIES PUBLIC_HEADER "Plumed.h") -install (TARGETS PlumedDynamicWrapper -PUBLIC_HEADER -DESTINATION ${DIRS_INCLUDE_INSTALL}/${module_name} +install (TARGETS PlumedDynamicWrapper PlumedStaticWrapper + EXPORT Plumed2WRAPPERS + ARCHIVE DESTINATION ${DIRS_LIB_INSTALL} + LIBRARY DESTINATION ${DIRS_LIB_INSTALL} + PUBLIC_HEADER DESTINATION ${DIRS_INCLUDE_INSTALL}/wrapper ) #add here the lib so and the lib static for Plumed.so and PlumedKernel.so #find a way to add all the activated libraries here or add them to tha main CMakeList.txt? -#Then cmake should short all the mess for you, hopefully \ No newline at end of file +#Then cmake should short all the mess for you, hopefully From 87097168cae7971c6eec54eaf0db3a9288426421 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Thu, 24 Aug 2023 17:58:45 +0200 Subject: [PATCH 139/182] the make tests seems to work in the build environment --- regtest/CMakeLists.txt | 4 +++- regtest/scripts/run_ctest | 20 ++++++++------------ 2 files changed, 11 insertions(+), 13 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 605c348ea4..b607dbb6bf 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -81,7 +81,8 @@ function(PLUMED_TEST) endif() if(NOT STANDALONE_TESTS) - set(PLUMED_TEST_NOT_STANDALONE "-c ${CMAKE_BINARY_DIR}/src/cmake") + set(PLUMED_TEST_NOT_STANDALONE "-c${CMAKE_BINARY_DIR}/src/cmake") + set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") endif() add_test(NAME ${testname} COMMAND ${run_ctest} $ @@ -94,6 +95,7 @@ function(PLUMED_TEST) ${nopt} ${PLUMED_TEST_NEEDS} ${mopt} ${PLUMED_TEST_MODULES} ${PLUMED_TEST_NOT_STANDALONE} + ${PLUMED_TEST_NOT_STANDALONELIB} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 23062f4c61..f729ec3c17 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -286,23 +286,18 @@ run_make() { cmake_minimum_required(VERSION 3.20) project(exe-test CXX) $otherLang -message("CMAKE_PREFIX_PATH \${CMAKE_PREFIX_PATH}") -message("Plumed2_DIR \${Plumed2_DIR}") find_package(Plumed2 REQUIRED) add_executable(exe ${files}) -target_link_libraries(exe PUBLIC Plumed2::sharedplumedKernel) +target_link_libraries(exe PUBLIC Plumed2::sharedplumedKernel Plumed2::PlumedStaticWrapper) install (TARGETS exe RUNTIME DESTINATION ${PWD} ) EOF mkdir build { - if [[ -n ${cmake_env} ]]; then - echo "->${cmake_env}" - Plumed2_DIR=${cmake_env} - export Plumed2_DIR=${Plumed2_DIR} - fi - cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release -DPlumed2_DIR="${Plumed2_DIR}" && \ + echo "LD_LIBRARY_PATH->${LD_LIBRARY_PATH}" + echo "Plumed2_DIR->${Plumed2_DIR}" + cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && \ cmake --build ./build && \ cmake --install ./build && \ $mpi $valgrind ./exe $arg @@ -369,7 +364,6 @@ set -o pipefail plumed_modules="" plumed_needs="" extra_files="" - cmake_env="" export valgrind=env @@ -380,16 +374,18 @@ set -o pipefail echo "* $i" done ############### - while getopts "a:c:d:e:m:n:p:s:t:v" option; do + while getopts "a:c:d:e:l:m:n:p:s:t:v" option; do ##########This will be deleted for debugging purpose########## echo "option $option : $OPTARG" ############### case "$option" in #the directory with the source of the ttest a) args=${OPTARG} ;; - c) cmake_env=${OPTARG} ;; + c) export Plumed2_DIR=${OPTARG};; d) dir=${OPTARG} ;; e) extra_files=${OPTARG} ;; + #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something + l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}};; m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; From 328d3346f9fbfbdd65e3a79491c5d3bdd3cf101c Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 10:03:10 +0200 Subject: [PATCH 140/182] make ctests now links correcly for c++ and c --- regtest/scripts/run_ctest | 54 +++++++++++++++++---------------------- 1 file changed, 23 insertions(+), 31 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index f729ec3c17..1147414dca 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -262,33 +262,26 @@ run_driver() { run_make() { otherLang="" - files=$(ls ./*.cpp) - # THIS IS A TODO? - # if make print-fortran | grep "FC=$" 1>/dev/null; then - # echo "NOT_APPLICABLE (FC NOT FOUND)" - # return 2 - # fi - if test "$plumed_language" = fortran || test "$plumed_language" = fortran08; then - otherLang="enable_language (Fortran)" - # if test "$plumed_language" = fortran08; then - # otherLang="enable_language (Fortran)\nset (CMAKE_Fortran_STANDARD 2008)" - # fi - files=$(ls ./*.f90) - elif test "$plumed_language" = c; then - #C - otherLang="enable_language (C)" - files=$(ls ./*.c) - elif test "$plumed_language" = c11; then - #C11 - otherLang="set (CMAKE_CXX_STANDARD 11)" + filesC=$(ls ./*.c 2>/dev/null) + filesf90=$(ls ./*.f90 2>/dev/null) + files=$(ls ./*.cpp ./*.f90 ./*.c 2>/dev/null) + if [[ -n ${filesf90} ]]; then + otherLang="${otherLang}enable_language (Fortran)\n" fi - cat < CMakeLists.txt + if [[ -n ${filesC} ]] ; then + otherLang="${otherLang}enable_language (C)\n" + fi + cat <CMakeLists.txt cmake_minimum_required(VERSION 3.20) project(exe-test CXX) -$otherLang +$(echo -e "$otherLang") find_package(Plumed2 REQUIRED) add_executable(exe ${files}) -target_link_libraries(exe PUBLIC Plumed2::sharedplumedKernel Plumed2::PlumedStaticWrapper) +target_link_libraries(exe PUBLIC + #Plumed2::sharedplumedKernel + #Plumed2::PlumedStaticWrapper + Plumed2::sharedplumedMain +) install (TARGETS exe RUNTIME DESTINATION ${PWD} ) @@ -297,10 +290,10 @@ EOF { echo "LD_LIBRARY_PATH->${LD_LIBRARY_PATH}" echo "Plumed2_DIR->${Plumed2_DIR}" - cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && \ - cmake --build ./build && \ - cmake --install ./build && \ - $mpi $valgrind ./exe $arg + cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && + cmake --build ./build && + cmake --install ./build && + $mpi $valgrind ./exe $arg } >out 2>err } @@ -381,11 +374,11 @@ set -o pipefail case "$option" in #the directory with the source of the ttest a) args=${OPTARG} ;; - c) export Plumed2_DIR=${OPTARG};; + c) export Plumed2_DIR=${OPTARG} ;; d) dir=${OPTARG} ;; e) extra_files=${OPTARG} ;; #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something - l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}};; + l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} ;; m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; @@ -400,7 +393,7 @@ set -o pipefail ;; esac done - + echo "++ dir: $dir" #if these works, there should not be reason to use config for the settings anymore #but only for the functions plumed_regtest_after and plumed_regtest_before @@ -409,8 +402,7 @@ set -o pipefail echo "++ Processors: $mpiprocs" echo "++ Extra files: $extra_files" echo "++ Plumed needs: $plumed_needs" - - + #this runs the different set ups function, the test and the checks and communicate where something is going wrong for runner in setupAndCheckMPI checkDependencies setup "run_${type}" check; do $runner From 42ffe1e69c7decb0b834ce01e38ca373adb4c783 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 14:06:36 +0200 Subject: [PATCH 141/182] run_ctest: file in fixzeroes is now local --- regtest/scripts/run_ctest | 56 ++++++++++++++++++++++++++++----------- 1 file changed, 41 insertions(+), 15 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 1147414dca..16c3e07d15 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -1,7 +1,7 @@ #! /usr/bin/env bash fixzeroes() { - file=$1 + local file=$1 grep -q "\x00" "$file" && exit 0 @@ -89,11 +89,18 @@ setup() { cp -f ${dir}/* . 2>/dev/null for file in $extra_files; do - cp -f ${dir}/$file . + #one of the following will fail is fhe file is not present + if [[ -f ${dir}/$file ]]; then + #relative path + cp -fv "${dir}/$file" . + else + #absolute path + cp -fv "$file" . + fi done echo "++ Test type: $type" - echo "++ Arguments: $arg" + echo "++ Arguments: $args" echo "++ Processors: $mpiprocs" # this is the executable used for running the tests: @@ -123,12 +130,14 @@ setup() { fi if $plumed_nompi --is-installed; then - export PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" - export PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" + PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" + PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" else - export PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" - export PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" + PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" + PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" fi + export PLUMED_KERNEL + export PLUMED_LIB if [[ -x plumed_regtest_before ]]; then ./plumed_regtest_before fi @@ -149,10 +158,10 @@ other() { $mpi $valgrind $plumed simplemd out 2>err ;; driver) - $mpi $valgrind $plumed driver $arg >out 2>err + $mpi $valgrind $plumed driver $args >out 2>err ;; sum_hills) - $mpi $valgrind $plumed sum_hills $arg >out 2>err + $mpi $valgrind $plumed sum_hills $args >out 2>err ;; make) $plumed_nompi --is-installed || ln -s "$root/src" plumed @@ -224,10 +233,10 @@ EOF else make exe 1>out 2>err fi - $mpi $valgrind ./exe $arg >>out 2>>err + $mpi $valgrind ./exe $args >>out 2>>err ;; plumed) - $mpi $valgrind $plumed $arg >out 2>err + $mpi $valgrind $plumed $args >out 2>err ;; python) # make sure the right python module is in the path based on plumed root @@ -246,9 +255,9 @@ EOF } -run_driver() { +run_plumed() { runcommand="$mpi $plumed" - echo "running \"$runcommand driver ${args} > out 2> err\"" + echo "running \"$runcommand ${args} > out 2> err\"" #here I need splitting $runcommand ${args} >out 2>err returnvalue=$? @@ -260,6 +269,21 @@ run_driver() { return $returnvalue } +run_driver() { + args="driver ${args}" + run_plumed +} + +run_simplemd() { + args="simplemd ${args}" + run_plumed +} + +run_sum_hills() { + args="sum_hills ${args}" + run_plumed +} + run_make() { otherLang="" filesC=$(ls ./*.c 2>/dev/null) @@ -278,9 +302,8 @@ $(echo -e "$otherLang") find_package(Plumed2 REQUIRED) add_executable(exe ${files}) target_link_libraries(exe PUBLIC - #Plumed2::sharedplumedKernel - #Plumed2::PlumedStaticWrapper Plumed2::sharedplumedMain + #automatically links to the shared kernel Plumed2::sharedplumedKernel ) install (TARGETS exe RUNTIME DESTINATION ${PWD} @@ -308,9 +331,11 @@ check() { new="${file%.reference}" echo "checking $new" if test -f "$new"; then + fixzeroes "$file" cp "$new" "$new.zfix" fixzeroes "$new.zfix" + DIFFOPT="" # this is to enforce ASCII check # I add this option since sometime on travis some of the diff files are not shown @@ -319,6 +344,7 @@ check() { # ASCII and diff will be shown in the log test "$(head -c 10 "$file")" = "#! FIELDS " && DIFFOPT="-a" out="$(diff $DIFFOPT "$file" "$new.zfix")" + diff $DIFFOPT "$file" "$new.zfix" test -n "$out" && { echo FAILURE echo "Diff for ${file%.reference}:" From efb228a74075780125cdabd510014193742f32ef Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 14:09:48 +0200 Subject: [PATCH 142/182] added some test for checking that the test engine works --- regtest/testIntegrity/CMakeLists.txt | 11 +++++++++++ .../testIntegrity/checkEXPORTVARIABLES/CMakeLists.txt | 10 ++++++++++ .../checkEXPORTVARIABLES/exportedVariables.reference | 5 +++++ .../checkEXPORTVARIABLES/plumed_regtest_after | 10 ++++++++++ regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt | 9 +++++++++ .../checkEXTRAFILES/filePresents.reference | 4 ++++ .../checkEXTRAFILES/plumed_regtest_after | 7 +++++++ 7 files changed, 56 insertions(+) create mode 100644 regtest/testIntegrity/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkEXPORTVARIABLES/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkEXPORTVARIABLES/exportedVariables.reference create mode 100755 regtest/testIntegrity/checkEXPORTVARIABLES/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkEXTRAFILES/filePresents.reference create mode 100755 regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after diff --git a/regtest/testIntegrity/CMakeLists.txt b/regtest/testIntegrity/CMakeLists.txt new file mode 100644 index 0000000000..f725a1fd81 --- /dev/null +++ b/regtest/testIntegrity/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() +#this subdir is needed for checking that the test facility works as intended + +project(testIntegrity) +set(TEST_DIR "testIntegrity") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child}) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/testIntegrity/checkEXPORTVARIABLES/CMakeLists.txt b/regtest/testIntegrity/checkEXPORTVARIABLES/CMakeLists.txt new file mode 100644 index 0000000000..b73e5a1020 --- /dev/null +++ b/regtest/testIntegrity/checkEXPORTVARIABLES/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(checkEXPORTVARIABLES TYPE plumed +ARGS help +#using help to have a dummy output +EXPORTVARIABLES +INTEGERVAR1 10 +INTEGERVAR2 137 +FLOATVAR 3.14 +STRINGVAR thisIsAstring +VARWITHSPACES "There are some spaces" +) diff --git a/regtest/testIntegrity/checkEXPORTVARIABLES/exportedVariables.reference b/regtest/testIntegrity/checkEXPORTVARIABLES/exportedVariables.reference new file mode 100644 index 0000000000..35592add0d --- /dev/null +++ b/regtest/testIntegrity/checkEXPORTVARIABLES/exportedVariables.reference @@ -0,0 +1,5 @@ +INTEGERVAR1: "10" +INTEGERVAR2: "137" +FLOATVAR: "3.14" +STRINGVAR: "thisIsAstring" +VARWITHSPACES: "There are some spaces" diff --git a/regtest/testIntegrity/checkEXPORTVARIABLES/plumed_regtest_after b/regtest/testIntegrity/checkEXPORTVARIABLES/plumed_regtest_after new file mode 100755 index 0000000000..03f393629c --- /dev/null +++ b/regtest/testIntegrity/checkEXPORTVARIABLES/plumed_regtest_after @@ -0,0 +1,10 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest +{ + echo "INTEGERVAR1: \"$INTEGERVAR1\"" + echo "INTEGERVAR2: \"$INTEGERVAR2\"" + echo "FLOATVAR: \"$FLOATVAR\"" + echo "STRINGVAR: \"$STRINGVAR\"" + echo "VARWITHSPACES: \"$VARWITHSPACES\"" +} > exportedVariables + diff --git a/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt b/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt new file mode 100644 index 0000000000..0e521974e6 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(checkEXTRAFILES TYPE plumed +ARGS help +#using help to have a dummy output +EXTRAFILES +${PLUMED_TEST_DIR}/trajectories/molfile_plugin/traj.dcd +${PLUMED_TEST_DIR}/trajectories/molfile_plugin/test0.pdb +../../trajectories/molfile_plugin/test1.pdb +../../trajectories/molfile_plugin/diala.pdb +) diff --git a/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference b/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference new file mode 100644 index 0000000000..855b1618af --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference @@ -0,0 +1,4 @@ +traj.dcd +test0.pdb +test1.pdb +diala.pdb diff --git a/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after b/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after new file mode 100755 index 0000000000..1ff5df3b45 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after @@ -0,0 +1,7 @@ +#!/bin/bash +{ + ls traj.dcd + ls test0.pdb + ls test1.pdb + ls diala.pdb +} > filePresents \ No newline at end of file From ba52dcbc244d9d07e21fb5e92eb3ace3b74a16b9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 15:43:10 +0200 Subject: [PATCH 143/182] ExportVariables works --- regtest/.gitignore | 1 + regtest/CMakeLists.txt | 111 ++++++++++++++++++++++++++++++-------- regtest/scripts/run_ctest | 9 +++- regtest/testConverter.sh | 19 +++++-- 4 files changed, 112 insertions(+), 28 deletions(-) diff --git a/regtest/.gitignore b/regtest/.gitignore index cf2a54bde8..e9e6e2dcd6 100644 --- a/regtest/.gitignore +++ b/regtest/.gitignore @@ -33,6 +33,7 @@ !/s2cm !/pytorch !/membranefusion +!/testIntegrity # These files we just want to ignore completely tmp report.txt diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index b607dbb6bf..f3551d63ca 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -13,34 +13,79 @@ if(NOT TARGET Plumed2::plumed_bin) set(STANDALONE_TESTS ON) endif() -set(run_ctest - ${CMAKE_CURRENT_SOURCE_DIR}/scripts/run_ctest -) +set(PLUMED_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}) +set(run_ctest ${CMAKE_CURRENT_SOURCE_DIR}/scripts/run_ctest) #set (failRegex "FAILURE;ERROR;WARNING") set (failRegex "FAILURE;ERROR") set(PLUMED_TEST_KNOWN_TYPES #simplemd - driver + #driver #sum_hills - make - #plumed + #make + plumed #python ) -function(PLUMED_TEST) -#I will then separate the different test types in driver, compile ecc... +function(PLUMED_TEST test_name) + #use: PLUMED_TEST( TYPE + #[ARGS ] + #[MPIPROCS ] + #[EXTRAFILES path1 path2 ...] + #[EXPORTVARIABLES variable1 value1 variable2 value2 ...] + #[NEEDS component1 component2 ...] + #[MODULES module1 module2 ...] + #[LABELS label1 label2 ...] + #) + + #PLUMED_TEST will set up a call for run_ctest with the settings given by the user + #test_type should be one of + # - "plumed" will invoke plumed + # - "simplemd" will invoke plumed with simplemd + # - "driver" will invoke plumed with driver + # - "sum_hills" will invoke plumed with sum_hills + # - "make" will build a custom executable with the files in the test directory + # - "python" + # the "make" test will compile with cmake using a list that contain the following instructions: + #``` + # find_package(Plumed2 REQUIRED) + # add_executable(exe ${files}) + # target_link_libraries(exe PUBLIC + # Plumed2::sharedplumedMain + # ) + #``` + # + #the arguments to pass to plumed (used with "driver", "plumed", "simplemd", + # "sum_hills"), must be specified in a single string, such as + #`ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"`. + # + #If MPIPROCS>1 the test will be skipped if mpi is not avaiable. + # + #With EXTRAFILES the user can specify a list of paths to files to be copied in the test directory + # + # + #With NEEDS the user can specify a list needed components, if the specified + #componets are not found by `plumed config has componentname` the test will be skipped. + # + #With MODULES the user can specify a list needed modules, if the specified + #componets are not found by `plumed config module modulename` the test will be skipped. + # + #With LABELS the user can specify a collection of keyword that can be use to + #limit the number of test to be runned with ctest. The type and the home + #directory of the test are automatically set up as labels + # + #By specifying one of "simplemd", "driver", "sum_hills" as type, the keyword + # will be automatically prepended to the specified arguments + set(options "") - set(oneValueArgs "NAME;ARGS;TYPE;MPIPROCS") - set(multiValueArgs "EXTRAFILES;NEEDS;LABELS;MODULES") - cmake_parse_arguments(PARSE_ARGV 0 PLUMED_TEST "${options}" "${oneValueArgs}" + set(oneValueArgs "TYPE;ARGS;MPIPROCS") + set(multiValueArgs "EXTRAFILES;EXPORTVARIABLES;NEEDS;LABELS;MODULES") + cmake_parse_arguments(PARSE_ARGV 1 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) -# cmake_parse_arguments(PLUMED_TEST "${options}" "${oneValueArgs}" -# "${multiValueArgs}" "${ARGN}" ) set(args ${PLUMED_TEST_ARGS}) - set(testname ${TEST_DIR}-${PLUMED_TEST_NAME}) + set(testname ${TEST_DIR}-${test_name}) set(type ${PLUMED_TEST_TYPE}) #message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") @@ -55,10 +100,7 @@ function(PLUMED_TEST) # "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") return() endif() - if (NOT ${type} STREQUAL "make") - return() - endif() - +#TODO: export PLUMED_STACK_TRACE=no the export!!!! if(PLUMED_TEST_MPIPROCS) set(PLUMED_TEST_MPIPROCS "${PLUMED_TEST_MPIPROCS}") set(popt "-p") @@ -66,7 +108,7 @@ function(PLUMED_TEST) if(PLUMED_TEST_EXTRAFILES) list(JOIN PLUMED_TEST_EXTRAFILES " " t) set (PLUMED_TEST_EXTRAFILES ${t}) - set (eopt "-e") + set (eopt "-f") endif() if(PLUMED_TEST_NEEDS) list(JOIN PLUMED_TEST_NEEDS " " t) @@ -77,13 +119,35 @@ function(PLUMED_TEST) if(PLUMED_TEST_MODULES) list(JOIN PLUMED_TEST_MODULES " " t) set (PLUMED_TEST_MODULES ${t}) - set (mopt "-n") + set (mopt "-m") endif() if(NOT STANDALONE_TESTS) set(PLUMED_TEST_NOT_STANDALONE "-c${CMAKE_BINARY_DIR}/src/cmake") set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") endif() + + if(PLUMED_TEST_EXPORTVARIABLES) + set (t "") + set (l) + set (sep "-e") + foreach(var IN LISTS PLUMED_TEST_EXPORTVARIABLES) + string(FIND ${var} " " therearespaces) + STRING(APPEND t "${sep}${var}" ) + if(sep STREQUAL "=") + message(${t}) + set (sep "-e") + list(APPEND l ${t}) + unset(t) + else() + set (sep "=") + endif() + endforeach() + set (PLUMED_TEST_EXPORTVARIABLES ${l}) + unset(l) + unset(sep) + endif() + add_test(NAME ${testname} COMMAND ${run_ctest} $ -t "${type}" @@ -94,6 +158,7 @@ function(PLUMED_TEST) ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} ${mopt} ${PLUMED_TEST_MODULES} + ${PLUMED_TEST_EXPORTVARIABLES} ${PLUMED_TEST_NOT_STANDALONE} ${PLUMED_TEST_NOT_STANDALONELIB} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} @@ -101,7 +166,7 @@ function(PLUMED_TEST) ) message("Test ${testname}::adding test") - LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR}) + LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR} ${type}) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" @@ -110,4 +175,6 @@ function(PLUMED_TEST) endfunction(PLUMED_TEST) -add_subdirectory(basic) \ No newline at end of file +add_subdirectory(basic) +add_subdirectory(testIntegrity) + diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 16c3e07d15..8767b07e8a 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -393,7 +393,7 @@ set -o pipefail echo "* $i" done ############### - while getopts "a:c:d:e:l:m:n:p:s:t:v" option; do + while getopts "a:c:d:e:f:l:m:n:p:s:t:v" option; do ##########This will be deleted for debugging purpose########## echo "option $option : $OPTARG" ############### @@ -402,7 +402,12 @@ set -o pipefail a) args=${OPTARG} ;; c) export Plumed2_DIR=${OPTARG} ;; d) dir=${OPTARG} ;; - e) extra_files=${OPTARG} ;; + e) + name=${OPTARG%=*} + value=${OPTARG#*=} + export "${name}"="$value" + ;; + f) extra_files=${OPTARG} ;; #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} ;; m) plumed_modules=${OPTARG} ;; diff --git a/regtest/testConverter.sh b/regtest/testConverter.sh index deddd626f2..751e1d3d85 100644 --- a/regtest/testConverter.sh +++ b/regtest/testConverter.sh @@ -1,11 +1,12 @@ #!/bin/bash source config +exports=$(grep "^export" config 2>/dev/null) #type->TYPE ##simplemd ##driver->Done ##sum_hills -##make +##make->Done ##plumed ##python @@ -13,8 +14,10 @@ source config #PLUMED_ALLOW_SKIP_ON_TRAVIS #plumed_language #PLUMED_NUM_THREADS -#plumed_regtest_before -#plumed_regtest_after +#plumed_regtest_before->Done +#plumed_regtest_after->Done +#plumed_custom_skip->Done +#export variables for i in plumed_regtest_before plumed_regtest_after plumed_custom_skip; do if declare -f $i >/dev/null; then #displaying the function @@ -28,7 +31,7 @@ done name=${PWD##*/} echo "" { - echo "PLUMED_TEST(NAME ${name} TYPE ${type}" + echo "PLUMED_TEST(${name} TYPE ${type}" if [[ $arg ]]; then echo "ARGS \"${arg}\"" fi @@ -41,6 +44,14 @@ echo "" if [[ $plumed_needs ]]; then echo "NEEDS $plumed_needs" fi + if [[ $exports ]]; then + echo "EXPORTVARIABLES" + readarray -t exportsArr <<< "$exports" + for exp in "${exportsArr[@]}" ; do + exp=${exp#export } + echo "${exp%=*} \"${exp#*=}\"" + done + fi if [[ $extra_files ]]; then echo "EXTRAFILES $extra_files" fi From 546e6462ca68ec413c09a828993d7fc538445a35 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 16:20:06 +0200 Subject: [PATCH 144/182] added tests for NEEDS and MODULES --- .../testIntegrity/checkMODULES/CMakeLists.txt | 18 ++++++++++++++++++ .../checkMODULES/plumed_regtest_after | 6 ++++++ .../checkMODULES/referenceFile.reference | 1 + .../checkMODULESFAIL/CMakeLists.txt | 13 +++++++++++++ .../checkMODULESFAIL/plumed_regtest_after | 6 ++++++ .../checkMODULESFAIL/referenceFile.reference | 1 + .../testIntegrity/checkNEEDS/CMakeLists.txt | 10 ++++++++++ .../checkNEEDS/plumed_regtest_after | 6 ++++++ .../checkNEEDS/referenceFile.reference | 1 + 9 files changed, 62 insertions(+) create mode 100644 regtest/testIntegrity/checkMODULES/CMakeLists.txt create mode 100755 regtest/testIntegrity/checkMODULES/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkMODULES/referenceFile.reference create mode 100644 regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt create mode 100755 regtest/testIntegrity/checkMODULESFAIL/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkMODULESFAIL/referenceFile.reference create mode 100644 regtest/testIntegrity/checkNEEDS/CMakeLists.txt create mode 100755 regtest/testIntegrity/checkNEEDS/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkNEEDS/referenceFile.reference diff --git a/regtest/testIntegrity/checkMODULES/CMakeLists.txt b/regtest/testIntegrity/checkMODULES/CMakeLists.txt new file mode 100644 index 0000000000..2ff84de93c --- /dev/null +++ b/regtest/testIntegrity/checkMODULES/CMakeLists.txt @@ -0,0 +1,18 @@ +PLUMED_TEST(checkMODULES TYPE plumed +#using help to have a dummy output +ARGS help +#these are a recipe of always on modules, so it can not fail +MODULES + asmjit + blas + core + lapack + lepton + tools +) + +#Removing the skip on non found component +# set_tests_properties(${TEST_DIR}-checkMODULES PROPERTIES +# SKIP_RETURN_CODE +# ) +set_property(TEST ${TEST_DIR}-checkMODULES PROPERTY SKIP_RETURN_CODE) diff --git a/regtest/testIntegrity/checkMODULES/plumed_regtest_after b/regtest/testIntegrity/checkMODULES/plumed_regtest_after new file mode 100755 index 0000000000..88d9dd443c --- /dev/null +++ b/regtest/testIntegrity/checkMODULES/plumed_regtest_after @@ -0,0 +1,6 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest +{ + echo "I did nothig" +} > referenceFile + diff --git a/regtest/testIntegrity/checkMODULES/referenceFile.reference b/regtest/testIntegrity/checkMODULES/referenceFile.reference new file mode 100644 index 0000000000..39adb9804e --- /dev/null +++ b/regtest/testIntegrity/checkMODULES/referenceFile.reference @@ -0,0 +1 @@ +I did nothig diff --git a/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt new file mode 100644 index 0000000000..699ea5b888 --- /dev/null +++ b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(checkMODULESFAIL TYPE plumed +#using help to have a dummy output +ARGS help +#these are a recipe of always on modules, so it can not fail +MODULES + notEXISTENTmodule +) + +#Removing the skip on non found component +set_tests_properties(${TEST_DIR}-checkMODULESFAIL PROPERTIES + WILL_FAIL ON + ) +set_property(TEST ${TEST_DIR}-checkMODULESFAIL PROPERTY SKIP_RETURN_CODE) diff --git a/regtest/testIntegrity/checkMODULESFAIL/plumed_regtest_after b/regtest/testIntegrity/checkMODULESFAIL/plumed_regtest_after new file mode 100755 index 0000000000..88d9dd443c --- /dev/null +++ b/regtest/testIntegrity/checkMODULESFAIL/plumed_regtest_after @@ -0,0 +1,6 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest +{ + echo "I did nothig" +} > referenceFile + diff --git a/regtest/testIntegrity/checkMODULESFAIL/referenceFile.reference b/regtest/testIntegrity/checkMODULESFAIL/referenceFile.reference new file mode 100644 index 0000000000..39adb9804e --- /dev/null +++ b/regtest/testIntegrity/checkMODULESFAIL/referenceFile.reference @@ -0,0 +1 @@ +I did nothig diff --git a/regtest/testIntegrity/checkNEEDS/CMakeLists.txt b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt new file mode 100644 index 0000000000..89ff22f5d2 --- /dev/null +++ b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(checkNEEDSFailing TYPE plumed +#using help to have a dummy output +ARGS help +NEEDS notExpectedcomponent +) +#Removing the skip on non found component +set_tests_properties(${TEST_DIR}-checkNEEDSFailing PROPERTIES + WILL_FAIL ON + ) +set_property(TEST ${TEST_DIR}-checkNEEDSFailing PROPERTY SKIP_RETURN_CODE) diff --git a/regtest/testIntegrity/checkNEEDS/plumed_regtest_after b/regtest/testIntegrity/checkNEEDS/plumed_regtest_after new file mode 100755 index 0000000000..88d9dd443c --- /dev/null +++ b/regtest/testIntegrity/checkNEEDS/plumed_regtest_after @@ -0,0 +1,6 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest +{ + echo "I did nothig" +} > referenceFile + diff --git a/regtest/testIntegrity/checkNEEDS/referenceFile.reference b/regtest/testIntegrity/checkNEEDS/referenceFile.reference new file mode 100644 index 0000000000..39adb9804e --- /dev/null +++ b/regtest/testIntegrity/checkNEEDS/referenceFile.reference @@ -0,0 +1 @@ +I did nothig From 5c3fb919f3d9fa4873c87f1dc07789285fe1ff36 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 16:37:49 +0200 Subject: [PATCH 145/182] unpdate the testConverter and the lists for the tests in basic --- regtest/CMakeLists.txt | 9 ++++----- regtest/basic/rt-acc-1/CMakeLists.txt | 2 +- regtest/basic/rt-atomic-units/CMakeLists.txt | 2 +- regtest/basic/rt-backup-grid/CMakeLists.txt | 2 +- regtest/basic/rt-chdir/CMakeLists.txt | 2 +- regtest/basic/rt-close-structure/CMakeLists.txt | 2 +- regtest/basic/rt-combine-periodic/CMakeLists.txt | 2 +- regtest/basic/rt-dhenergy/CMakeLists.txt | 2 +- regtest/basic/rt-dhenergy2/CMakeLists.txt | 2 +- regtest/basic/rt-dimer-0/CMakeLists.txt | 2 +- regtest/basic/rt-dimer-1/CMakeLists.txt | 2 +- regtest/basic/rt-dlp4/CMakeLists.txt | 2 +- regtest/basic/rt-drift-1/CMakeLists.txt | 2 +- regtest/basic/rt-drift-2/CMakeLists.txt | 2 +- regtest/basic/rt-drift-3/CMakeLists.txt | 2 +- regtest/basic/rt-drmsd/CMakeLists.txt | 2 +- regtest/basic/rt-ermsd/CMakeLists.txt | 2 +- regtest/basic/rt-ermsd2/CMakeLists.txt | 2 +- regtest/basic/rt-errormessages/CMakeLists.txt | 4 +++- regtest/basic/rt-fametad-1/CMakeLists.txt | 2 +- regtest/basic/rt-fametad-2-restart/CMakeLists.txt | 2 +- regtest/basic/rt-fix-226/CMakeLists.txt | 2 +- regtest/basic/rt-fix-228/CMakeLists.txt | 2 +- regtest/basic/rt-fix-229/CMakeLists.txt | 2 +- regtest/basic/rt-fix-235/CMakeLists.txt | 2 +- regtest/basic/rt-fix-371a/CMakeLists.txt | 2 +- regtest/basic/rt-fix-371b/CMakeLists.txt | 2 +- regtest/basic/rt-fix-371c/CMakeLists.txt | 2 +- regtest/basic/rt-fix-420a/CMakeLists.txt | 2 +- regtest/basic/rt-generalpath/CMakeLists.txt | 2 +- regtest/basic/rt-ghbfix/CMakeLists.txt | 2 +- regtest/basic/rt-ghost-1/CMakeLists.txt | 2 +- regtest/basic/rt-ghost-2/CMakeLists.txt | 2 +- regtest/basic/rt-hrex-0/CMakeLists.txt | 2 +- regtest/basic/rt-hrex-1/CMakeLists.txt | 2 +- regtest/basic/rt-hrex-2/CMakeLists.txt | 2 +- regtest/basic/rt-hrex-3/CMakeLists.txt | 2 +- regtest/basic/rt-hrex-4/CMakeLists.txt | 2 +- regtest/basic/rt-lepton-asmjit/CMakeLists.txt | 4 +++- regtest/basic/rt-lepton/CMakeLists.txt | 4 +++- regtest/basic/rt-make-0/CMakeLists.txt | 2 +- regtest/basic/rt-make-1/CMakeLists.txt | 2 +- regtest/basic/rt-make-2/CMakeLists.txt | 2 +- regtest/basic/rt-make-3/CMakeLists.txt | 2 +- regtest/basic/rt-make-4/CMakeLists.txt | 2 +- regtest/basic/rt-make-7/CMakeLists.txt | 2 +- regtest/basic/rt-make-8/CMakeLists.txt | 2 +- regtest/basic/rt-make-9/CMakeLists.txt | 2 +- regtest/basic/rt-make-c-c++/CMakeLists.txt | 4 +++- regtest/basic/rt-make-c11/CMakeLists.txt | 4 +++- regtest/basic/rt-make-exceptions/CMakeLists.txt | 4 +++- regtest/basic/rt-make-extracv/CMakeLists.txt | 2 +- regtest/basic/rt-make-files/CMakeLists.txt | 2 +- regtest/basic/rt-make-fortran/CMakeLists.txt | 2 +- regtest/basic/rt-make-fortran08/CMakeLists.txt | 4 +++- regtest/basic/rt-make-mw/CMakeLists.txt | 2 +- regtest/basic/rt-make-namd/CMakeLists.txt | 2 +- regtest/basic/rt-make-threads/CMakeLists.txt | 2 +- regtest/basic/rt-make-wrappers/CMakeLists.txt | 2 +- regtest/basic/rt-maxent-1/CMakeLists.txt | 2 +- regtest/basic/rt-maxent-2/CMakeLists.txt | 2 +- regtest/basic/rt-maxent-3/CMakeLists.txt | 2 +- regtest/basic/rt-maxent-4/CMakeLists.txt | 2 +- regtest/basic/rt-maxent-5/CMakeLists.txt | 2 +- regtest/basic/rt-metad-numder/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-1/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-2/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-3/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-4/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-5/CMakeLists.txt | 2 +- regtest/basic/rt-molfile-6/CMakeLists.txt | 2 +- regtest/basic/rt-molinfo/CMakeLists.txt | 2 +- regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt | 2 +- regtest/basic/rt-mpi0/CMakeLists.txt | 2 +- regtest/basic/rt-mpi1/CMakeLists.txt | 2 +- regtest/basic/rt-mpi10/CMakeLists.txt | 2 +- regtest/basic/rt-mpi2/CMakeLists.txt | 2 +- regtest/basic/rt-mpi2sync/CMakeLists.txt | 4 +++- regtest/basic/rt-mpi3/CMakeLists.txt | 2 +- regtest/basic/rt-mpi4/CMakeLists.txt | 2 +- regtest/basic/rt-mpi6/CMakeLists.txt | 2 +- regtest/basic/rt-mpi6b/CMakeLists.txt | 2 +- regtest/basic/rt-mpi6c/CMakeLists.txt | 2 +- regtest/basic/rt-mpi6d/CMakeLists.txt | 2 +- regtest/basic/rt-mpi7/CMakeLists.txt | 2 +- regtest/basic/rt-mpi7b/CMakeLists.txt | 2 +- regtest/basic/rt-mpi8/CMakeLists.txt | 2 +- regtest/basic/rt-mpi9/CMakeLists.txt | 2 +- regtest/basic/rt-multi-1/CMakeLists.txt | 2 +- regtest/basic/rt-multirmsd/CMakeLists.txt | 2 +- regtest/basic/rt-newline/CMakeLists.txt | 2 +- regtest/basic/rt-numder/CMakeLists.txt | 2 +- regtest/basic/rt-numder2/CMakeLists.txt | 2 +- regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt | 2 +- regtest/basic/rt-pbmetadpf1/CMakeLists.txt | 2 +- regtest/basic/rt-pesmd/CMakeLists.txt | 2 +- regtest/basic/rt-pesmd2/CMakeLists.txt | 2 +- regtest/basic/rt-pesmd3/CMakeLists.txt | 2 +- regtest/basic/rt-plumed-mpi/CMakeLists.txt | 2 +- regtest/basic/rt-plumed-mpi2/CMakeLists.txt | 2 +- regtest/basic/rt-plumed/CMakeLists.txt | 2 +- regtest/basic/rt-projectiononaxis/CMakeLists.txt | 2 +- regtest/basic/rt-simplemd0/CMakeLists.txt | 2 +- regtest/basic/rt-simplemd1/CMakeLists.txt | 2 +- regtest/basic/rt-simplemd2/CMakeLists.txt | 2 +- regtest/basic/rt-sum-hills-overflow/CMakeLists.txt | 2 +- regtest/basic/rt-tg1/CMakeLists.txt | 2 +- regtest/basic/rt-torsion/CMakeLists.txt | 2 +- regtest/basic/rt-ttmetad0/CMakeLists.txt | 2 +- regtest/basic/rt-ttmetad1/CMakeLists.txt | 2 +- regtest/basic/rt-ttmetad2/CMakeLists.txt | 2 +- regtest/basic/rt-vimsyntax/CMakeLists.txt | 2 +- regtest/basic/rt-xdrfile-1/CMakeLists.txt | 2 +- regtest/basic/rt-xdrfile-2/CMakeLists.txt | 2 +- regtest/basic/rt0/CMakeLists.txt | 2 +- regtest/basic/rt1-init-step/CMakeLists.txt | 2 +- regtest/basic/rt1/CMakeLists.txt | 2 +- regtest/basic/rt10-mpi/CMakeLists.txt | 2 +- regtest/basic/rt10-restart/CMakeLists.txt | 2 +- regtest/basic/rt10/CMakeLists.txt | 2 +- regtest/basic/rt11-mpi/CMakeLists.txt | 2 +- regtest/basic/rt11/CMakeLists.txt | 2 +- regtest/basic/rt11b/CMakeLists.txt | 2 +- regtest/basic/rt11c/CMakeLists.txt | 2 +- regtest/basic/rt11d/CMakeLists.txt | 2 +- regtest/basic/rt11e/CMakeLists.txt | 2 +- regtest/basic/rt12/CMakeLists.txt | 2 +- regtest/basic/rt13/CMakeLists.txt | 2 +- regtest/basic/rt14/CMakeLists.txt | 2 +- regtest/basic/rt15/CMakeLists.txt | 2 +- regtest/basic/rt16/CMakeLists.txt | 2 +- regtest/basic/rt16b/CMakeLists.txt | 2 +- regtest/basic/rt16c/CMakeLists.txt | 2 +- regtest/basic/rt17/CMakeLists.txt | 2 +- regtest/basic/rt18/CMakeLists.txt | 2 +- regtest/basic/rt19-mpi/CMakeLists.txt | 2 +- regtest/basic/rt19/CMakeLists.txt | 2 +- regtest/basic/rt2/CMakeLists.txt | 2 +- regtest/basic/rt20/CMakeLists.txt | 2 +- regtest/basic/rt20b/CMakeLists.txt | 2 +- regtest/basic/rt21/CMakeLists.txt | 2 +- regtest/basic/rt23/CMakeLists.txt | 2 +- regtest/basic/rt24/CMakeLists.txt | 2 +- regtest/basic/rt25/CMakeLists.txt | 2 +- regtest/basic/rt26/CMakeLists.txt | 2 +- regtest/basic/rt27/CMakeLists.txt | 2 +- regtest/basic/rt28/CMakeLists.txt | 2 +- regtest/basic/rt3/CMakeLists.txt | 2 +- regtest/basic/rt30/CMakeLists.txt | 2 +- regtest/basic/rt31/CMakeLists.txt | 2 +- regtest/basic/rt32/CMakeLists.txt | 2 +- regtest/basic/rt32b/CMakeLists.txt | 3 +-- regtest/basic/rt34/CMakeLists.txt | 2 +- regtest/basic/rt35/CMakeLists.txt | 2 +- regtest/basic/rt36/CMakeLists.txt | 2 +- regtest/basic/rt37/CMakeLists.txt | 2 +- regtest/basic/rt38/CMakeLists.txt | 2 +- regtest/basic/rt39-mpi/CMakeLists.txt | 2 +- regtest/basic/rt39/CMakeLists.txt | 2 +- regtest/basic/rt4/CMakeLists.txt | 2 +- regtest/basic/rt40-mpi/CMakeLists.txt | 2 +- regtest/basic/rt40/CMakeLists.txt | 2 +- regtest/basic/rt41/CMakeLists.txt | 2 +- regtest/basic/rt42-matheval/CMakeLists.txt | 2 +- regtest/basic/rt42/CMakeLists.txt | 2 +- regtest/basic/rt42b/CMakeLists.txt | 2 +- regtest/basic/rt42c/CMakeLists.txt | 2 +- regtest/basic/rt42d/CMakeLists.txt | 2 +- regtest/basic/rt43/CMakeLists.txt | 2 +- regtest/basic/rt44/CMakeLists.txt | 2 +- regtest/basic/rt44b/CMakeLists.txt | 2 +- regtest/basic/rt46/CMakeLists.txt | 2 +- regtest/basic/rt47/CMakeLists.txt | 2 +- regtest/basic/rt48/CMakeLists.txt | 2 +- regtest/basic/rt49/CMakeLists.txt | 2 +- regtest/basic/rt5/CMakeLists.txt | 2 +- regtest/basic/rt50/CMakeLists.txt | 2 +- regtest/basic/rt51/CMakeLists.txt | 2 +- regtest/basic/rt52/CMakeLists.txt | 2 +- regtest/basic/rt54-xdrfile/CMakeLists.txt | 2 +- regtest/basic/rt54/CMakeLists.txt | 2 +- regtest/basic/rt55/CMakeLists.txt | 2 +- regtest/basic/rt56/CMakeLists.txt | 2 +- regtest/basic/rt57/CMakeLists.txt | 2 +- regtest/basic/rt58/CMakeLists.txt | 2 +- regtest/basic/rt59/CMakeLists.txt | 2 +- regtest/basic/rt6/CMakeLists.txt | 2 +- regtest/basic/rt60-cregex/CMakeLists.txt | 2 +- regtest/basic/rt61-cregex/CMakeLists.txt | 2 +- regtest/basic/rt62-cregex/CMakeLists.txt | 2 +- regtest/basic/rt63-mpi/CMakeLists.txt | 2 +- regtest/basic/rt63/CMakeLists.txt | 2 +- regtest/basic/rt63b/CMakeLists.txt | 2 +- regtest/basic/rt63c-mpi/CMakeLists.txt | 2 +- regtest/basic/rt63c/CMakeLists.txt | 2 +- regtest/basic/rt63d/CMakeLists.txt | 2 +- regtest/basic/rt63e/CMakeLists.txt | 2 +- regtest/basic/rt64-pca/CMakeLists.txt | 2 +- regtest/basic/rt65-mpi/CMakeLists.txt | 2 +- regtest/basic/rt65-rmsd2/CMakeLists.txt | 2 +- regtest/basic/rt65/CMakeLists.txt | 2 +- regtest/basic/rt66/CMakeLists.txt | 2 +- regtest/basic/rt66b/CMakeLists.txt | 2 +- regtest/basic/rt66dna/CMakeLists.txt | 2 +- regtest/basic/rt67-mpi/CMakeLists.txt | 2 +- regtest/basic/rt67/CMakeLists.txt | 2 +- regtest/basic/rt68/CMakeLists.txt | 2 +- regtest/basic/rt7/CMakeLists.txt | 2 +- regtest/basic/rt70/CMakeLists.txt | 2 +- regtest/basic/rt71/CMakeLists.txt | 2 +- regtest/basic/rt71b/CMakeLists.txt | 2 +- regtest/basic/rt71c/CMakeLists.txt | 2 +- regtest/basic/rt72/CMakeLists.txt | 2 +- regtest/basic/rt73/CMakeLists.txt | 2 +- regtest/basic/rt74/CMakeLists.txt | 2 +- regtest/basic/rt76/CMakeLists.txt | 2 +- regtest/basic/rt77-mpi/CMakeLists.txt | 2 +- regtest/basic/rt77/CMakeLists.txt | 2 +- regtest/basic/rt78-mpi/CMakeLists.txt | 2 +- regtest/basic/rt8/CMakeLists.txt | 2 +- regtest/basic/rt80/CMakeLists.txt | 2 +- regtest/basic/rt81/CMakeLists.txt | 2 +- regtest/basic/rt9/CMakeLists.txt | 2 +- regtest/testConverter.sh | 2 +- regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt | 6 +++--- regtest/testIntegrity/checkNEEDS/CMakeLists.txt | 6 +++--- 226 files changed, 249 insertions(+), 235 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index f3551d63ca..be4b4ba483 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -20,10 +20,10 @@ set(run_ctest ${CMAKE_CURRENT_SOURCE_DIR}/scripts/run_ctest) set (failRegex "FAILURE;ERROR") set(PLUMED_TEST_KNOWN_TYPES - #simplemd - #driver - #sum_hills - #make + simplemd + driver + sum_hills + make plumed #python ) @@ -135,7 +135,6 @@ function(PLUMED_TEST test_name) string(FIND ${var} " " therearespaces) STRING(APPEND t "${sep}${var}" ) if(sep STREQUAL "=") - message(${t}) set (sep "-e") list(APPEND l ${t}) unset(t) diff --git a/regtest/basic/rt-acc-1/CMakeLists.txt b/regtest/basic/rt-acc-1/CMakeLists.txt index 5759fce0ae..c3d373d076 100644 --- a/regtest/basic/rt-acc-1/CMakeLists.txt +++ b/regtest/basic/rt-acc-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-acc-1 TYPE driver +PLUMED_TEST(rt-acc-1 TYPE driver ARGS "--plumed plumed.dat --timestep 1.0 --trajectory-stride 0 --ixtc aladip.xtc" ) #the following variable is the original config file diff --git a/regtest/basic/rt-atomic-units/CMakeLists.txt b/regtest/basic/rt-atomic-units/CMakeLists.txt index 8e0ca32999..92c6ad0eea 100644 --- a/regtest/basic/rt-atomic-units/CMakeLists.txt +++ b/regtest/basic/rt-atomic-units/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-atomic-units TYPE driver +PLUMED_TEST(rt-atomic-units TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A" ) #the following variable is the original config file diff --git a/regtest/basic/rt-backup-grid/CMakeLists.txt b/regtest/basic/rt-backup-grid/CMakeLists.txt index d949284953..f9f136cc6d 100644 --- a/regtest/basic/rt-backup-grid/CMakeLists.txt +++ b/regtest/basic/rt-backup-grid/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-backup-grid TYPE driver +PLUMED_TEST(rt-backup-grid TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz" MPIPROCS 2 ) diff --git a/regtest/basic/rt-chdir/CMakeLists.txt b/regtest/basic/rt-chdir/CMakeLists.txt index 1fb17b7482..98f6b5734d 100644 --- a/regtest/basic/rt-chdir/CMakeLists.txt +++ b/regtest/basic/rt-chdir/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-chdir TYPE make +PLUMED_TEST(rt-chdir TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-close-structure/CMakeLists.txt b/regtest/basic/rt-close-structure/CMakeLists.txt index d66e6fc8dd..13df942d07 100644 --- a/regtest/basic/rt-close-structure/CMakeLists.txt +++ b/regtest/basic/rt-close-structure/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-close-structure TYPE driver +PLUMED_TEST(rt-close-structure TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb ) diff --git a/regtest/basic/rt-combine-periodic/CMakeLists.txt b/regtest/basic/rt-combine-periodic/CMakeLists.txt index ea93451417..62d13f0b0b 100644 --- a/regtest/basic/rt-combine-periodic/CMakeLists.txt +++ b/regtest/basic/rt-combine-periodic/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-combine-periodic TYPE driver +PLUMED_TEST(rt-combine-periodic TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f" ) #the following variable is the original config file diff --git a/regtest/basic/rt-dhenergy/CMakeLists.txt b/regtest/basic/rt-dhenergy/CMakeLists.txt index 026d9618ef..9a98b172c4 100644 --- a/regtest/basic/rt-dhenergy/CMakeLists.txt +++ b/regtest/basic/rt-dhenergy/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-dhenergy TYPE driver +PLUMED_TEST(rt-dhenergy TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-dhenergy2/CMakeLists.txt b/regtest/basic/rt-dhenergy2/CMakeLists.txt index 00c37155e3..c4366d2047 100644 --- a/regtest/basic/rt-dhenergy2/CMakeLists.txt +++ b/regtest/basic/rt-dhenergy2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-dhenergy2 TYPE driver +PLUMED_TEST(rt-dhenergy2 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-dimer-0/CMakeLists.txt b/regtest/basic/rt-dimer-0/CMakeLists.txt index 65483850f4..c187b6f073 100644 --- a/regtest/basic/rt-dimer-0/CMakeLists.txt +++ b/regtest/basic/rt-dimer-0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-dimer-0 TYPE driver +PLUMED_TEST(rt-dimer-0 TYPE driver ARGS "--plumed plumed.dat --mf_pdb aladip.pdb" EXTRAFILES ../../trajectories/dimer/aladip.pdb ) diff --git a/regtest/basic/rt-dimer-1/CMakeLists.txt b/regtest/basic/rt-dimer-1/CMakeLists.txt index a36db78612..e97f33857b 100644 --- a/regtest/basic/rt-dimer-1/CMakeLists.txt +++ b/regtest/basic/rt-dimer-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-dimer-1 TYPE driver +PLUMED_TEST(rt-dimer-1 TYPE driver ARGS "--plumed plumed.dat --mf_pdb aladip_wsol.pdb" EXTRAFILES ../../trajectories/dimer/aladip_wsol.pdb ) diff --git a/regtest/basic/rt-dlp4/CMakeLists.txt b/regtest/basic/rt-dlp4/CMakeLists.txt index 8c5abfc836..337dab680d 100644 --- a/regtest/basic/rt-dlp4/CMakeLists.txt +++ b/regtest/basic/rt-dlp4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-dlp4 TYPE driver +PLUMED_TEST(rt-dlp4 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --idlp4 HISTORY --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 EXTRAFILES ../../trajectories/dlp4/HISTORY diff --git a/regtest/basic/rt-drift-1/CMakeLists.txt b/regtest/basic/rt-drift-1/CMakeLists.txt index 3983c47bae..fc9c64ad58 100644 --- a/regtest/basic/rt-drift-1/CMakeLists.txt +++ b/regtest/basic/rt-drift-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-drift-1 TYPE simplemd +PLUMED_TEST(rt-drift-1 TYPE simplemd ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-drift-2/CMakeLists.txt b/regtest/basic/rt-drift-2/CMakeLists.txt index e62b4648ff..4f07a07ad9 100644 --- a/regtest/basic/rt-drift-2/CMakeLists.txt +++ b/regtest/basic/rt-drift-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-drift-2 TYPE driver +PLUMED_TEST(rt-drift-2 TYPE driver ARGS "--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" MPIPROCS 4 ) diff --git a/regtest/basic/rt-drift-3/CMakeLists.txt b/regtest/basic/rt-drift-3/CMakeLists.txt index dc8356ef2c..122ce3bf5d 100644 --- a/regtest/basic/rt-drift-3/CMakeLists.txt +++ b/regtest/basic/rt-drift-3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-drift-3 TYPE driver +PLUMED_TEST(rt-drift-3 TYPE driver ARGS "--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-pd yes" MPIPROCS 4 ) diff --git a/regtest/basic/rt-drmsd/CMakeLists.txt b/regtest/basic/rt-drmsd/CMakeLists.txt index fa7d1e4d38..2b0c704435 100644 --- a/regtest/basic/rt-drmsd/CMakeLists.txt +++ b/regtest/basic/rt-drmsd/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-drmsd TYPE driver +PLUMED_TEST(rt-drmsd TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-ermsd/CMakeLists.txt b/regtest/basic/rt-ermsd/CMakeLists.txt index d39d8165f0..04ebe9e3b5 100644 --- a/regtest/basic/rt-ermsd/CMakeLists.txt +++ b/regtest/basic/rt-ermsd/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ermsd TYPE driver +PLUMED_TEST(rt-ermsd TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ermsd2/CMakeLists.txt b/regtest/basic/rt-ermsd2/CMakeLists.txt index d545ddca88..4235f4002a 100644 --- a/regtest/basic/rt-ermsd2/CMakeLists.txt +++ b/regtest/basic/rt-ermsd2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ermsd2 TYPE driver +PLUMED_TEST(rt-ermsd2 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc" ) #the following variable is the original config file diff --git a/regtest/basic/rt-errormessages/CMakeLists.txt b/regtest/basic/rt-errormessages/CMakeLists.txt index 05c2c900fb..d4866960fb 100644 --- a/regtest/basic/rt-errormessages/CMakeLists.txt +++ b/regtest/basic/rt-errormessages/CMakeLists.txt @@ -1,4 +1,6 @@ -PLUMED_TEST(NAME rt-errormessages TYPE make +PLUMED_TEST(rt-errormessages TYPE make +EXPORTVARIABLES +PLUMED_STACK_TRACE "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-fametad-1/CMakeLists.txt b/regtest/basic/rt-fametad-1/CMakeLists.txt index 123adf7eb2..4d3f00d262 100644 --- a/regtest/basic/rt-fametad-1/CMakeLists.txt +++ b/regtest/basic/rt-fametad-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fametad-1 TYPE driver +PLUMED_TEST(rt-fametad-1 TYPE driver ARGS "--plumed plumed.dat --noatoms --timestep 1.0" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fametad-2-restart/CMakeLists.txt b/regtest/basic/rt-fametad-2-restart/CMakeLists.txt index f7e66ebb94..e787891526 100644 --- a/regtest/basic/rt-fametad-2-restart/CMakeLists.txt +++ b/regtest/basic/rt-fametad-2-restart/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fametad-2-restart TYPE driver +PLUMED_TEST(rt-fametad-2-restart TYPE driver ARGS "--plumed plumed.dat --noatoms --timestep 1.0 --initial-step 101" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-226/CMakeLists.txt b/regtest/basic/rt-fix-226/CMakeLists.txt index 7da17c8f57..54e6be1624 100644 --- a/regtest/basic/rt-fix-226/CMakeLists.txt +++ b/regtest/basic/rt-fix-226/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-226 TYPE driver +PLUMED_TEST(rt-fix-226 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --length-units=A" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-228/CMakeLists.txt b/regtest/basic/rt-fix-228/CMakeLists.txt index f1174d2540..6c55af75d3 100644 --- a/regtest/basic/rt-fix-228/CMakeLists.txt +++ b/regtest/basic/rt-fix-228/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-228 TYPE driver +PLUMED_TEST(rt-fix-228 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --multi 2" MPIPROCS 2 ) diff --git a/regtest/basic/rt-fix-229/CMakeLists.txt b/regtest/basic/rt-fix-229/CMakeLists.txt index 2c2b08cb74..011971e24d 100644 --- a/regtest/basic/rt-fix-229/CMakeLists.txt +++ b/regtest/basic/rt-fix-229/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-229 TYPE driver +PLUMED_TEST(rt-fix-229 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-235/CMakeLists.txt b/regtest/basic/rt-fix-235/CMakeLists.txt index 44197a6256..f4bfdfaa0b 100644 --- a/regtest/basic/rt-fix-235/CMakeLists.txt +++ b/regtest/basic/rt-fix-235/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-235 TYPE driver +PLUMED_TEST(rt-fix-235 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-371a/CMakeLists.txt b/regtest/basic/rt-fix-371a/CMakeLists.txt index 1e190bcdde..b77994fbbe 100644 --- a/regtest/basic/rt-fix-371a/CMakeLists.txt +++ b/regtest/basic/rt-fix-371a/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-371a TYPE plumed +PLUMED_TEST(rt-fix-371a TYPE plumed ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-371b/CMakeLists.txt b/regtest/basic/rt-fix-371b/CMakeLists.txt index 0e6f49a801..c53180ca8e 100644 --- a/regtest/basic/rt-fix-371b/CMakeLists.txt +++ b/regtest/basic/rt-fix-371b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-371b TYPE plumed +PLUMED_TEST(rt-fix-371b TYPE plumed ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb --firstatomnumber 99999" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-371c/CMakeLists.txt b/regtest/basic/rt-fix-371c/CMakeLists.txt index 312952ee80..5482eb9b29 100644 --- a/regtest/basic/rt-fix-371c/CMakeLists.txt +++ b/regtest/basic/rt-fix-371c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-371c TYPE plumed +PLUMED_TEST(rt-fix-371c TYPE plumed ARGS "pdbrenumber --ipdb in.pdb --opdb out.pdb --atomnumbers numbers.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-fix-420a/CMakeLists.txt b/regtest/basic/rt-fix-420a/CMakeLists.txt index e3ec6067e5..3f66770a11 100644 --- a/regtest/basic/rt-fix-420a/CMakeLists.txt +++ b/regtest/basic/rt-fix-420a/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-fix-420a TYPE sum_hills +PLUMED_TEST(rt-fix-420a TYPE sum_hills ARGS "--hills HILLS --fmt %10.6f --min 0 --max 10 --spacing 0.1" ) #the following variable is the original config file diff --git a/regtest/basic/rt-generalpath/CMakeLists.txt b/regtest/basic/rt-generalpath/CMakeLists.txt index 8b7512dc67..f0d8acbab6 100644 --- a/regtest/basic/rt-generalpath/CMakeLists.txt +++ b/regtest/basic/rt-generalpath/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-generalpath TYPE driver +PLUMED_TEST(rt-generalpath TYPE driver ARGS "--plumed path_test.dat --noatoms --timestep 2" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ghbfix/CMakeLists.txt b/regtest/basic/rt-ghbfix/CMakeLists.txt index ef5221df6b..fd6339b655 100644 --- a/regtest/basic/rt-ghbfix/CMakeLists.txt +++ b/regtest/basic/rt-ghbfix/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ghbfix TYPE driver +PLUMED_TEST(rt-ghbfix TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ghost-1/CMakeLists.txt b/regtest/basic/rt-ghost-1/CMakeLists.txt index 83a73c3fc0..6d2035cbca 100644 --- a/regtest/basic/rt-ghost-1/CMakeLists.txt +++ b/regtest/basic/rt-ghost-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ghost-1 TYPE driver +PLUMED_TEST(rt-ghost-1 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ghost-2/CMakeLists.txt b/regtest/basic/rt-ghost-2/CMakeLists.txt index 930f703e8a..543a6c9929 100644 --- a/regtest/basic/rt-ghost-2/CMakeLists.txt +++ b/regtest/basic/rt-ghost-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ghost-2 TYPE driver +PLUMED_TEST(rt-ghost-2 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt-hrex-0/CMakeLists.txt b/regtest/basic/rt-hrex-0/CMakeLists.txt index c62832eb6b..a2fc4eb1be 100644 --- a/regtest/basic/rt-hrex-0/CMakeLists.txt +++ b/regtest/basic/rt-hrex-0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-hrex-0 TYPE plumed +PLUMED_TEST(rt-hrex-0 TYPE plumed ARGS "partial_tempering 0.5 < processed.top" ) #the following variable is the original config file diff --git a/regtest/basic/rt-hrex-1/CMakeLists.txt b/regtest/basic/rt-hrex-1/CMakeLists.txt index 5d3a36b1df..1f682db82a 100644 --- a/regtest/basic/rt-hrex-1/CMakeLists.txt +++ b/regtest/basic/rt-hrex-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-hrex-1 TYPE plumed +PLUMED_TEST(rt-hrex-1 TYPE plumed ARGS "partial_tempering 0.5 < processed.top" ) #the following variable is the original config file diff --git a/regtest/basic/rt-hrex-2/CMakeLists.txt b/regtest/basic/rt-hrex-2/CMakeLists.txt index 9bb44174f0..73aac26107 100644 --- a/regtest/basic/rt-hrex-2/CMakeLists.txt +++ b/regtest/basic/rt-hrex-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-hrex-2 TYPE plumed +PLUMED_TEST(rt-hrex-2 TYPE plumed ARGS "partial_tempering 0.5 < processed.top" ) #the following variable is the original config file diff --git a/regtest/basic/rt-hrex-3/CMakeLists.txt b/regtest/basic/rt-hrex-3/CMakeLists.txt index 37e10e6c54..e529ca51d4 100644 --- a/regtest/basic/rt-hrex-3/CMakeLists.txt +++ b/regtest/basic/rt-hrex-3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-hrex-3 TYPE plumed +PLUMED_TEST(rt-hrex-3 TYPE plumed ARGS "partial_tempering 0.5 < processed.top" ) #the following variable is the original config file diff --git a/regtest/basic/rt-hrex-4/CMakeLists.txt b/regtest/basic/rt-hrex-4/CMakeLists.txt index 4caf727a9e..f8d2429620 100644 --- a/regtest/basic/rt-hrex-4/CMakeLists.txt +++ b/regtest/basic/rt-hrex-4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-hrex-4 TYPE plumed +PLUMED_TEST(rt-hrex-4 TYPE plumed ARGS "partial_tempering 0.5 < processed.top" ) #the following variable is the original config file diff --git a/regtest/basic/rt-lepton-asmjit/CMakeLists.txt b/regtest/basic/rt-lepton-asmjit/CMakeLists.txt index 15da3d8b2a..a597cca110 100644 --- a/regtest/basic/rt-lepton-asmjit/CMakeLists.txt +++ b/regtest/basic/rt-lepton-asmjit/CMakeLists.txt @@ -1,6 +1,8 @@ -PLUMED_TEST(NAME rt-lepton-asmjit TYPE driver +PLUMED_TEST(rt-lepton-asmjit TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" NEEDS asmjit +EXPORTVARIABLES +PLUMED_USE_ASMJIT "yes" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-lepton/CMakeLists.txt b/regtest/basic/rt-lepton/CMakeLists.txt index 90bffff6ba..3f6e8c0421 100644 --- a/regtest/basic/rt-lepton/CMakeLists.txt +++ b/regtest/basic/rt-lepton/CMakeLists.txt @@ -1,5 +1,7 @@ -PLUMED_TEST(NAME rt-lepton TYPE driver +PLUMED_TEST(rt-lepton TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXPORTVARIABLES +PLUMED_USE_ASMJIT "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-0/CMakeLists.txt b/regtest/basic/rt-make-0/CMakeLists.txt index db78212047..d18cf89c3a 100644 --- a/regtest/basic/rt-make-0/CMakeLists.txt +++ b/regtest/basic/rt-make-0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-0 TYPE make +PLUMED_TEST(rt-make-0 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-1/CMakeLists.txt b/regtest/basic/rt-make-1/CMakeLists.txt index f9d1f83b5d..daddffe5dd 100644 --- a/regtest/basic/rt-make-1/CMakeLists.txt +++ b/regtest/basic/rt-make-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-1 TYPE make +PLUMED_TEST(rt-make-1 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-2/CMakeLists.txt b/regtest/basic/rt-make-2/CMakeLists.txt index b9f12de03c..f3684b2444 100644 --- a/regtest/basic/rt-make-2/CMakeLists.txt +++ b/regtest/basic/rt-make-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-2 TYPE make +PLUMED_TEST(rt-make-2 TYPE make MPIPROCS 3 ) #the following variable is the original config file diff --git a/regtest/basic/rt-make-3/CMakeLists.txt b/regtest/basic/rt-make-3/CMakeLists.txt index 3aeb635fba..0240d47d51 100644 --- a/regtest/basic/rt-make-3/CMakeLists.txt +++ b/regtest/basic/rt-make-3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-3 TYPE make +PLUMED_TEST(rt-make-3 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-4/CMakeLists.txt b/regtest/basic/rt-make-4/CMakeLists.txt index 422c0f5b87..f0f6344261 100644 --- a/regtest/basic/rt-make-4/CMakeLists.txt +++ b/regtest/basic/rt-make-4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-4 TYPE make +PLUMED_TEST(rt-make-4 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-7/CMakeLists.txt b/regtest/basic/rt-make-7/CMakeLists.txt index 94d9778dc3..1377536523 100644 --- a/regtest/basic/rt-make-7/CMakeLists.txt +++ b/regtest/basic/rt-make-7/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-7 TYPE make +PLUMED_TEST(rt-make-7 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-8/CMakeLists.txt b/regtest/basic/rt-make-8/CMakeLists.txt index a3e499f396..fac3228b76 100644 --- a/regtest/basic/rt-make-8/CMakeLists.txt +++ b/regtest/basic/rt-make-8/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-8 TYPE make +PLUMED_TEST(rt-make-8 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-9/CMakeLists.txt b/regtest/basic/rt-make-9/CMakeLists.txt index 7460c15ea0..2ff1ad0f30 100644 --- a/regtest/basic/rt-make-9/CMakeLists.txt +++ b/regtest/basic/rt-make-9/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-9 TYPE make +PLUMED_TEST(rt-make-9 TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-c-c++/CMakeLists.txt b/regtest/basic/rt-make-c-c++/CMakeLists.txt index 84d88f30d4..9e7b48f0c6 100644 --- a/regtest/basic/rt-make-c-c++/CMakeLists.txt +++ b/regtest/basic/rt-make-c-c++/CMakeLists.txt @@ -1,4 +1,6 @@ -PLUMED_TEST(NAME rt-make-c-c++ TYPE make +PLUMED_TEST(rt-make-c-c++ TYPE make +EXPORTVARIABLES +PLUMED_STACK_TRACE "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-c11/CMakeLists.txt b/regtest/basic/rt-make-c11/CMakeLists.txt index 5799e47467..8954528115 100644 --- a/regtest/basic/rt-make-c11/CMakeLists.txt +++ b/regtest/basic/rt-make-c11/CMakeLists.txt @@ -1,4 +1,6 @@ -PLUMED_TEST(NAME rt-make-c11 TYPE make +PLUMED_TEST(rt-make-c11 TYPE make +EXPORTVARIABLES +PLUMED_STACK_TRACE "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-exceptions/CMakeLists.txt b/regtest/basic/rt-make-exceptions/CMakeLists.txt index f00507eca8..46ccd62eb6 100644 --- a/regtest/basic/rt-make-exceptions/CMakeLists.txt +++ b/regtest/basic/rt-make-exceptions/CMakeLists.txt @@ -1,5 +1,7 @@ -PLUMED_TEST(NAME rt-make-exceptions TYPE make +PLUMED_TEST(rt-make-exceptions TYPE make NEEDS dlopen cregex +EXPORTVARIABLES +PLUMED_STACK_TRACE "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-extracv/CMakeLists.txt b/regtest/basic/rt-make-extracv/CMakeLists.txt index 089dca33fb..ef83ad13c1 100644 --- a/regtest/basic/rt-make-extracv/CMakeLists.txt +++ b/regtest/basic/rt-make-extracv/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-extracv TYPE make +PLUMED_TEST(rt-make-extracv TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-files/CMakeLists.txt b/regtest/basic/rt-make-files/CMakeLists.txt index 41e88a492a..4ff44563a7 100644 --- a/regtest/basic/rt-make-files/CMakeLists.txt +++ b/regtest/basic/rt-make-files/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-files TYPE make +PLUMED_TEST(rt-make-files TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-fortran/CMakeLists.txt b/regtest/basic/rt-make-fortran/CMakeLists.txt index 2a9afb82c9..bab165abf6 100644 --- a/regtest/basic/rt-make-fortran/CMakeLists.txt +++ b/regtest/basic/rt-make-fortran/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-fortran TYPE make +PLUMED_TEST(rt-make-fortran TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-fortran08/CMakeLists.txt b/regtest/basic/rt-make-fortran08/CMakeLists.txt index 60de387aa1..5315b83cf3 100644 --- a/regtest/basic/rt-make-fortran08/CMakeLists.txt +++ b/regtest/basic/rt-make-fortran08/CMakeLists.txt @@ -1,4 +1,6 @@ -PLUMED_TEST(NAME rt-make-fortran08 TYPE make +PLUMED_TEST(rt-make-fortran08 TYPE make +EXPORTVARIABLES +PLUMED_STACK_TRACE "no" ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-mw/CMakeLists.txt b/regtest/basic/rt-make-mw/CMakeLists.txt index 78184ced5e..52be2f25fd 100644 --- a/regtest/basic/rt-make-mw/CMakeLists.txt +++ b/regtest/basic/rt-make-mw/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-mw TYPE make +PLUMED_TEST(rt-make-mw TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-namd/CMakeLists.txt b/regtest/basic/rt-make-namd/CMakeLists.txt index 547220448d..4864cc40ca 100644 --- a/regtest/basic/rt-make-namd/CMakeLists.txt +++ b/regtest/basic/rt-make-namd/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-namd TYPE make +PLUMED_TEST(rt-make-namd TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-threads/CMakeLists.txt b/regtest/basic/rt-make-threads/CMakeLists.txt index 9e94d43e55..eaa86f70a6 100644 --- a/regtest/basic/rt-make-threads/CMakeLists.txt +++ b/regtest/basic/rt-make-threads/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-threads TYPE make +PLUMED_TEST(rt-make-threads TYPE make NEEDS molfile_plugins ) #the following variable is the original config file diff --git a/regtest/basic/rt-make-wrappers/CMakeLists.txt b/regtest/basic/rt-make-wrappers/CMakeLists.txt index 69c92b43a4..87cf43b1f9 100644 --- a/regtest/basic/rt-make-wrappers/CMakeLists.txt +++ b/regtest/basic/rt-make-wrappers/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-make-wrappers TYPE make +PLUMED_TEST(rt-make-wrappers TYPE make ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-maxent-1/CMakeLists.txt b/regtest/basic/rt-maxent-1/CMakeLists.txt index 17ce8f047b..14eac027e8 100644 --- a/regtest/basic/rt-maxent-1/CMakeLists.txt +++ b/regtest/basic/rt-maxent-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-maxent-1 TYPE driver +PLUMED_TEST(rt-maxent-1 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" ) #the following variable is the original config file diff --git a/regtest/basic/rt-maxent-2/CMakeLists.txt b/regtest/basic/rt-maxent-2/CMakeLists.txt index 272220c86b..4a5f11f7c6 100644 --- a/regtest/basic/rt-maxent-2/CMakeLists.txt +++ b/regtest/basic/rt-maxent-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-maxent-2 TYPE driver +PLUMED_TEST(rt-maxent-2 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f" ) #the following variable is the original config file diff --git a/regtest/basic/rt-maxent-3/CMakeLists.txt b/regtest/basic/rt-maxent-3/CMakeLists.txt index 28193ff16c..5be5245920 100644 --- a/regtest/basic/rt-maxent-3/CMakeLists.txt +++ b/regtest/basic/rt-maxent-3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-maxent-3 TYPE driver +PLUMED_TEST(rt-maxent-3 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 6 --dump-forces-fmt=%8.4f" MPIPROCS 6 ) diff --git a/regtest/basic/rt-maxent-4/CMakeLists.txt b/regtest/basic/rt-maxent-4/CMakeLists.txt index 5a749a40df..ba21901ae3 100644 --- a/regtest/basic/rt-maxent-4/CMakeLists.txt +++ b/regtest/basic/rt-maxent-4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-maxent-4 TYPE driver +PLUMED_TEST(rt-maxent-4 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f --debug-dd yes" MPIPROCS 6 ) diff --git a/regtest/basic/rt-maxent-5/CMakeLists.txt b/regtest/basic/rt-maxent-5/CMakeLists.txt index 8845f4ae44..45d80b6782 100644 --- a/regtest/basic/rt-maxent-5/CMakeLists.txt +++ b/regtest/basic/rt-maxent-5/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-maxent-5 TYPE driver +PLUMED_TEST(rt-maxent-5 TYPE driver ARGS "--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.2f --debug-dd yes" MPIPROCS 6 ) diff --git a/regtest/basic/rt-metad-numder/CMakeLists.txt b/regtest/basic/rt-metad-numder/CMakeLists.txt index 0c1dfa50a1..68f6e69431 100644 --- a/regtest/basic/rt-metad-numder/CMakeLists.txt +++ b/regtest/basic/rt-metad-numder/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-metad-numder TYPE driver +PLUMED_TEST(rt-metad-numder TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --debug-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-molfile-1/CMakeLists.txt b/regtest/basic/rt-molfile-1/CMakeLists.txt index c0d8065edc..45581ec462 100644 --- a/regtest/basic/rt-molfile-1/CMakeLists.txt +++ b/regtest/basic/rt-molfile-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-1 TYPE driver +PLUMED_TEST(rt-molfile-1 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%10.6f" NEEDS molfile_plugins EXTRAFILES ../../trajectories/molfile_plugin/traj.xtc ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb diff --git a/regtest/basic/rt-molfile-2/CMakeLists.txt b/regtest/basic/rt-molfile-2/CMakeLists.txt index 005ade8072..b2ef4c4038 100644 --- a/regtest/basic/rt-molfile-2/CMakeLists.txt +++ b/regtest/basic/rt-molfile-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-2 TYPE driver +PLUMED_TEST(rt-molfile-2 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --pdb diala.pdb --mf_dcd traj.dcd --dump-forces forces --dump-forces-fmt=%10.6f" NEEDS molfile_plugins EXTRAFILES ../../trajectories/molfile_plugin/traj.dcd ../../trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb diff --git a/regtest/basic/rt-molfile-3/CMakeLists.txt b/regtest/basic/rt-molfile-3/CMakeLists.txt index bcdde8ffad..26880d7c07 100644 --- a/regtest/basic/rt-molfile-3/CMakeLists.txt +++ b/regtest/basic/rt-molfile-3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-3 TYPE driver +PLUMED_TEST(rt-molfile-3 TYPE driver ARGS "--plumed plumed.dat --mf_xtc test.xtc" NEEDS molfile_plugins ) diff --git a/regtest/basic/rt-molfile-4/CMakeLists.txt b/regtest/basic/rt-molfile-4/CMakeLists.txt index 6c0ecff027..5a32ddc7a9 100644 --- a/regtest/basic/rt-molfile-4/CMakeLists.txt +++ b/regtest/basic/rt-molfile-4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-4 TYPE driver +PLUMED_TEST(rt-molfile-4 TYPE driver ARGS "--plumed plumed.dat --mf_crd test.crd --natoms 2257" ) #the following variable is the original config file diff --git a/regtest/basic/rt-molfile-5/CMakeLists.txt b/regtest/basic/rt-molfile-5/CMakeLists.txt index 9acda37b41..8aad20899f 100644 --- a/regtest/basic/rt-molfile-5/CMakeLists.txt +++ b/regtest/basic/rt-molfile-5/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-5 TYPE driver +PLUMED_TEST(rt-molfile-5 TYPE driver ARGS "--plumed plumed.dat --mf_crdbox test.crd --natoms 9560" ) #the following variable is the original config file diff --git a/regtest/basic/rt-molfile-6/CMakeLists.txt b/regtest/basic/rt-molfile-6/CMakeLists.txt index b402b698ba..58d11537ac 100644 --- a/regtest/basic/rt-molfile-6/CMakeLists.txt +++ b/regtest/basic/rt-molfile-6/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molfile-6 TYPE driver +PLUMED_TEST(rt-molfile-6 TYPE driver ARGS "--plumed plumed.dat --mf_pdb input.pdb" ) #the following variable is the original config file diff --git a/regtest/basic/rt-molinfo/CMakeLists.txt b/regtest/basic/rt-molinfo/CMakeLists.txt index d6456db15b..9d3e9f5630 100644 --- a/regtest/basic/rt-molinfo/CMakeLists.txt +++ b/regtest/basic/rt-molinfo/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-molinfo TYPE driver +PLUMED_TEST(rt-molinfo TYPE driver ARGS "--igro test.gro --plumed plumed.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt b/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt index 915e3e4318..65cc3674e0 100644 --- a/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt +++ b/regtest/basic/rt-moving-restraint-pbc/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-moving-restraint-pbc TYPE driver +PLUMED_TEST(rt-moving-restraint-pbc TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%8.4f" ) #the following variable is the original config file diff --git a/regtest/basic/rt-mpi0/CMakeLists.txt b/regtest/basic/rt-mpi0/CMakeLists.txt index f269875253..612d899a2c 100644 --- a/regtest/basic/rt-mpi0/CMakeLists.txt +++ b/regtest/basic/rt-mpi0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi0 TYPE driver +PLUMED_TEST(rt-mpi0 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" MPIPROCS 4 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt-mpi1/CMakeLists.txt b/regtest/basic/rt-mpi1/CMakeLists.txt index ee23fedc4a..547990a0f8 100644 --- a/regtest/basic/rt-mpi1/CMakeLists.txt +++ b/regtest/basic/rt-mpi1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi1 TYPE driver +PLUMED_TEST(rt-mpi1 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" MPIPROCS 4 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt-mpi10/CMakeLists.txt b/regtest/basic/rt-mpi10/CMakeLists.txt index 587d708730..0328a16060 100644 --- a/regtest/basic/rt-mpi10/CMakeLists.txt +++ b/regtest/basic/rt-mpi10/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi10 TYPE driver +PLUMED_TEST(rt-mpi10 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 6 --debug-grex-log log.grex --initial-step 3" MPIPROCS 6 ) diff --git a/regtest/basic/rt-mpi2/CMakeLists.txt b/regtest/basic/rt-mpi2/CMakeLists.txt index 4fa75cf575..0e87080a23 100644 --- a/regtest/basic/rt-mpi2/CMakeLists.txt +++ b/regtest/basic/rt-mpi2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi2 TYPE driver +PLUMED_TEST(rt-mpi2 TYPE driver ARGS "--debug-dd yes --plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb" MPIPROCS 4 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt-mpi2sync/CMakeLists.txt b/regtest/basic/rt-mpi2sync/CMakeLists.txt index c1163d40ca..c07238bf7a 100644 --- a/regtest/basic/rt-mpi2sync/CMakeLists.txt +++ b/regtest/basic/rt-mpi2sync/CMakeLists.txt @@ -1,6 +1,8 @@ -PLUMED_TEST(NAME rt-mpi2sync TYPE driver +PLUMED_TEST(rt-mpi2sync TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd yes" MPIPROCS 4 +EXPORTVARIABLES +PLUMED_ASYNC_SHARE "no" EXTRAFILES ../../trajectories/trajectory.xyz ) #the following variable is the original config file diff --git a/regtest/basic/rt-mpi3/CMakeLists.txt b/regtest/basic/rt-mpi3/CMakeLists.txt index 8fa4643ee1..338666d952 100644 --- a/regtest/basic/rt-mpi3/CMakeLists.txt +++ b/regtest/basic/rt-mpi3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi3 TYPE driver +PLUMED_TEST(rt-mpi3 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" MPIPROCS 6 diff --git a/regtest/basic/rt-mpi4/CMakeLists.txt b/regtest/basic/rt-mpi4/CMakeLists.txt index 8e3dde6085..2bee837189 100644 --- a/regtest/basic/rt-mpi4/CMakeLists.txt +++ b/regtest/basic/rt-mpi4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi4 TYPE driver +PLUMED_TEST(rt-mpi4 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" MPIPROCS 6 diff --git a/regtest/basic/rt-mpi6/CMakeLists.txt b/regtest/basic/rt-mpi6/CMakeLists.txt index c8caa626ad..6d694edb59 100644 --- a/regtest/basic/rt-mpi6/CMakeLists.txt +++ b/regtest/basic/rt-mpi6/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi6 TYPE driver +PLUMED_TEST(rt-mpi6 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" MPIPROCS 6 ) diff --git a/regtest/basic/rt-mpi6b/CMakeLists.txt b/regtest/basic/rt-mpi6b/CMakeLists.txt index e05a2b9f2c..adab224904 100644 --- a/regtest/basic/rt-mpi6b/CMakeLists.txt +++ b/regtest/basic/rt-mpi6b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi6b TYPE driver +PLUMED_TEST(rt-mpi6b TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" MPIPROCS 3 ) diff --git a/regtest/basic/rt-mpi6c/CMakeLists.txt b/regtest/basic/rt-mpi6c/CMakeLists.txt index 40f3caf6af..b30436a9e5 100644 --- a/regtest/basic/rt-mpi6c/CMakeLists.txt +++ b/regtest/basic/rt-mpi6c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi6c TYPE driver +PLUMED_TEST(rt-mpi6c TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" MPIPROCS 3 ) diff --git a/regtest/basic/rt-mpi6d/CMakeLists.txt b/regtest/basic/rt-mpi6d/CMakeLists.txt index a9030724f4..39a29fc187 100644 --- a/regtest/basic/rt-mpi6d/CMakeLists.txt +++ b/regtest/basic/rt-mpi6d/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi6d TYPE driver +PLUMED_TEST(rt-mpi6d TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" MPIPROCS 6 ) diff --git a/regtest/basic/rt-mpi7/CMakeLists.txt b/regtest/basic/rt-mpi7/CMakeLists.txt index bd194c0caa..08e8de0f1d 100644 --- a/regtest/basic/rt-mpi7/CMakeLists.txt +++ b/regtest/basic/rt-mpi7/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi7 TYPE driver +PLUMED_TEST(rt-mpi7 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" MPIPROCS 3 ) diff --git a/regtest/basic/rt-mpi7b/CMakeLists.txt b/regtest/basic/rt-mpi7b/CMakeLists.txt index a080fb467a..6efc7698dc 100644 --- a/regtest/basic/rt-mpi7b/CMakeLists.txt +++ b/regtest/basic/rt-mpi7b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi7b TYPE driver +PLUMED_TEST(rt-mpi7b TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" MPIPROCS 3 NEEDS zlib diff --git a/regtest/basic/rt-mpi8/CMakeLists.txt b/regtest/basic/rt-mpi8/CMakeLists.txt index d808c8cfea..3ab32c400b 100644 --- a/regtest/basic/rt-mpi8/CMakeLists.txt +++ b/regtest/basic/rt-mpi8/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi8 TYPE driver +PLUMED_TEST(rt-mpi8 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --multi 3 --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" MPIPROCS 6 diff --git a/regtest/basic/rt-mpi9/CMakeLists.txt b/regtest/basic/rt-mpi9/CMakeLists.txt index a81f807045..bc15e920be 100644 --- a/regtest/basic/rt-mpi9/CMakeLists.txt +++ b/regtest/basic/rt-mpi9/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-mpi9 TYPE driver +PLUMED_TEST(rt-mpi9 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3" MPIPROCS 3 ) diff --git a/regtest/basic/rt-multi-1/CMakeLists.txt b/regtest/basic/rt-multi-1/CMakeLists.txt index 74156397ab..f54b488ad1 100644 --- a/regtest/basic/rt-multi-1/CMakeLists.txt +++ b/regtest/basic/rt-multi-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-multi-1 TYPE driver +PLUMED_TEST(rt-multi-1 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz --multi 3 --debug-forces ff" MPIPROCS 6 ) diff --git a/regtest/basic/rt-multirmsd/CMakeLists.txt b/regtest/basic/rt-multirmsd/CMakeLists.txt index 0a3245f652..6d32f43fcc 100644 --- a/regtest/basic/rt-multirmsd/CMakeLists.txt +++ b/regtest/basic/rt-multirmsd/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-multirmsd TYPE driver +PLUMED_TEST(rt-multirmsd TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-newline/CMakeLists.txt b/regtest/basic/rt-newline/CMakeLists.txt index ea38fa7dc4..eac936ad52 100644 --- a/regtest/basic/rt-newline/CMakeLists.txt +++ b/regtest/basic/rt-newline/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-newline TYPE driver +PLUMED_TEST(rt-newline TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-numder/CMakeLists.txt b/regtest/basic/rt-numder/CMakeLists.txt index 255077de8b..966f9e2beb 100644 --- a/regtest/basic/rt-numder/CMakeLists.txt +++ b/regtest/basic/rt-numder/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-numder TYPE driver +PLUMED_TEST(rt-numder TYPE driver ARGS "--plumed plumed.dat --igro frame.gro --dump-forces-fmt %8.4f --debug-forces forces.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-numder2/CMakeLists.txt b/regtest/basic/rt-numder2/CMakeLists.txt index cdfcbabd9e..d6fb2a350c 100644 --- a/regtest/basic/rt-numder2/CMakeLists.txt +++ b/regtest/basic/rt-numder2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-numder2 TYPE driver +PLUMED_TEST(rt-numder2 TYPE driver ARGS "--plumed plumed.dat --igro frame.gro --pdb masses.pdb --dump-forces-fmt %8.4f --debug-forces forces.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt b/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt index 79312ae13a..3e096f5d4e 100644 --- a/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt +++ b/regtest/basic/rt-pbmetadpf1-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-pbmetadpf1-mpi TYPE driver +PLUMED_TEST(rt-pbmetadpf1-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt-pbmetadpf1/CMakeLists.txt b/regtest/basic/rt-pbmetadpf1/CMakeLists.txt index 15fe3173ab..aa812be10e 100644 --- a/regtest/basic/rt-pbmetadpf1/CMakeLists.txt +++ b/regtest/basic/rt-pbmetadpf1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-pbmetadpf1 TYPE driver +PLUMED_TEST(rt-pbmetadpf1 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt-pesmd/CMakeLists.txt b/regtest/basic/rt-pesmd/CMakeLists.txt index 2a0021affb..d8f428f418 100644 --- a/regtest/basic/rt-pesmd/CMakeLists.txt +++ b/regtest/basic/rt-pesmd/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-pesmd TYPE plumed +PLUMED_TEST(rt-pesmd TYPE plumed ARGS "pesmd input.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-pesmd2/CMakeLists.txt b/regtest/basic/rt-pesmd2/CMakeLists.txt index 271c5cb53b..3f05584e7c 100644 --- a/regtest/basic/rt-pesmd2/CMakeLists.txt +++ b/regtest/basic/rt-pesmd2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-pesmd2 TYPE plumed +PLUMED_TEST(rt-pesmd2 TYPE plumed ARGS "pesmd input.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-pesmd3/CMakeLists.txt b/regtest/basic/rt-pesmd3/CMakeLists.txt index 04257f1201..d1e2ef9210 100644 --- a/regtest/basic/rt-pesmd3/CMakeLists.txt +++ b/regtest/basic/rt-pesmd3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-pesmd3 TYPE plumed +PLUMED_TEST(rt-pesmd3 TYPE plumed ARGS "pesmd input.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-plumed-mpi/CMakeLists.txt b/regtest/basic/rt-plumed-mpi/CMakeLists.txt index 1488747b5d..894894753e 100644 --- a/regtest/basic/rt-plumed-mpi/CMakeLists.txt +++ b/regtest/basic/rt-plumed-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-plumed-mpi TYPE driver +PLUMED_TEST(rt-plumed-mpi TYPE driver ARGS "--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --debug-pd yes" MPIPROCS 4 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt-plumed-mpi2/CMakeLists.txt b/regtest/basic/rt-plumed-mpi2/CMakeLists.txt index 21d49d58b4..d9e56b3aa4 100644 --- a/regtest/basic/rt-plumed-mpi2/CMakeLists.txt +++ b/regtest/basic/rt-plumed-mpi2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-plumed-mpi2 TYPE driver +PLUMED_TEST(rt-plumed-mpi2 TYPE driver ARGS "--plumed=plumedx.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3 --debug-dd yes --debug-grex 2 --debug-grex-log log.grex" MPIPROCS 6 diff --git a/regtest/basic/rt-plumed/CMakeLists.txt b/regtest/basic/rt-plumed/CMakeLists.txt index 747dacadef..60c10ede5f 100644 --- a/regtest/basic/rt-plumed/CMakeLists.txt +++ b/regtest/basic/rt-plumed/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-plumed TYPE driver +PLUMED_TEST(rt-plumed TYPE driver ARGS "--plumed plumed.dat --ixyz ala12_trajectory.xyz --dump-forces ff --dump-full-virial --mc mc" NEEDS dlopen ) diff --git a/regtest/basic/rt-projectiononaxis/CMakeLists.txt b/regtest/basic/rt-projectiononaxis/CMakeLists.txt index 1681d7135f..79e687e8f7 100644 --- a/regtest/basic/rt-projectiononaxis/CMakeLists.txt +++ b/regtest/basic/rt-projectiononaxis/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-projectiononaxis TYPE driver +PLUMED_TEST(rt-projectiononaxis TYPE driver ARGS "--plumed projection_test.dat --mf_xtc trial_path.xtc --pdb mc_file.pdb" ) #the following variable is the original config file diff --git a/regtest/basic/rt-simplemd0/CMakeLists.txt b/regtest/basic/rt-simplemd0/CMakeLists.txt index 0e36f628ab..518dc826ef 100644 --- a/regtest/basic/rt-simplemd0/CMakeLists.txt +++ b/regtest/basic/rt-simplemd0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-simplemd0 TYPE simplemd +PLUMED_TEST(rt-simplemd0 TYPE simplemd ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-simplemd1/CMakeLists.txt b/regtest/basic/rt-simplemd1/CMakeLists.txt index 9933af61ef..69171aef66 100644 --- a/regtest/basic/rt-simplemd1/CMakeLists.txt +++ b/regtest/basic/rt-simplemd1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-simplemd1 TYPE simplemd +PLUMED_TEST(rt-simplemd1 TYPE simplemd ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-simplemd2/CMakeLists.txt b/regtest/basic/rt-simplemd2/CMakeLists.txt index 70b84c4b0f..3d79c7e1c4 100644 --- a/regtest/basic/rt-simplemd2/CMakeLists.txt +++ b/regtest/basic/rt-simplemd2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-simplemd2 TYPE simplemd +PLUMED_TEST(rt-simplemd2 TYPE simplemd ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt b/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt index 10218896d9..42c986ff50 100644 --- a/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt +++ b/regtest/basic/rt-sum-hills-overflow/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-sum-hills-overflow TYPE sum_hills +PLUMED_TEST(rt-sum-hills-overflow TYPE sum_hills ARGS " --hills HILLS --fmt %12.7f --idw d1 --kt 0.1" ) #the following variable is the original config file diff --git a/regtest/basic/rt-tg1/CMakeLists.txt b/regtest/basic/rt-tg1/CMakeLists.txt index c270d640b3..335fc679b8 100644 --- a/regtest/basic/rt-tg1/CMakeLists.txt +++ b/regtest/basic/rt-tg1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-tg1 TYPE driver +PLUMED_TEST(rt-tg1 TYPE driver ARGS "--plumed plumed.dat --length-units A --ixyz tip3.A.xyz --pdb tip3.plumed.pdb" ) #the following variable is the original config file diff --git a/regtest/basic/rt-torsion/CMakeLists.txt b/regtest/basic/rt-torsion/CMakeLists.txt index 2da26ae644..d0d7c8e2ff 100644 --- a/regtest/basic/rt-torsion/CMakeLists.txt +++ b/regtest/basic/rt-torsion/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-torsion TYPE driver +PLUMED_TEST(rt-torsion TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ttmetad0/CMakeLists.txt b/regtest/basic/rt-ttmetad0/CMakeLists.txt index 528033e248..f725395fe5 100644 --- a/regtest/basic/rt-ttmetad0/CMakeLists.txt +++ b/regtest/basic/rt-ttmetad0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ttmetad0 TYPE driver +PLUMED_TEST(rt-ttmetad0 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ttmetad1/CMakeLists.txt b/regtest/basic/rt-ttmetad1/CMakeLists.txt index b475cfb5ad..eda063f224 100644 --- a/regtest/basic/rt-ttmetad1/CMakeLists.txt +++ b/regtest/basic/rt-ttmetad1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ttmetad1 TYPE driver +PLUMED_TEST(rt-ttmetad1 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt-ttmetad2/CMakeLists.txt b/regtest/basic/rt-ttmetad2/CMakeLists.txt index a39897f6cb..36ad06be6e 100644 --- a/regtest/basic/rt-ttmetad2/CMakeLists.txt +++ b/regtest/basic/rt-ttmetad2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-ttmetad2 TYPE driver +PLUMED_TEST(rt-ttmetad2 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt-vimsyntax/CMakeLists.txt b/regtest/basic/rt-vimsyntax/CMakeLists.txt index 4ab7810d72..84e7663d9b 100644 --- a/regtest/basic/rt-vimsyntax/CMakeLists.txt +++ b/regtest/basic/rt-vimsyntax/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-vimsyntax TYPE plumed +PLUMED_TEST(rt-vimsyntax TYPE plumed ARGS "vim2html --annotate-syntax plumed.dat annotation.dat" ) #the following variable is the original config file diff --git a/regtest/basic/rt-xdrfile-1/CMakeLists.txt b/regtest/basic/rt-xdrfile-1/CMakeLists.txt index e975d5a2d3..9b3939ba99 100644 --- a/regtest/basic/rt-xdrfile-1/CMakeLists.txt +++ b/regtest/basic/rt-xdrfile-1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-xdrfile-1 TYPE driver +PLUMED_TEST(rt-xdrfile-1 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 0 --timestep 0.005 --itrr traj.trr" ) #the following variable is the original config file diff --git a/regtest/basic/rt-xdrfile-2/CMakeLists.txt b/regtest/basic/rt-xdrfile-2/CMakeLists.txt index 3ffdcdfee2..56a136a7df 100644 --- a/regtest/basic/rt-xdrfile-2/CMakeLists.txt +++ b/regtest/basic/rt-xdrfile-2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt-xdrfile-2 TYPE driver +PLUMED_TEST(rt-xdrfile-2 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --itrr traj.trr --multi 2" MPIPROCS 2 ) diff --git a/regtest/basic/rt0/CMakeLists.txt b/regtest/basic/rt0/CMakeLists.txt index b486b73d7a..8bce28c2bc 100644 --- a/regtest/basic/rt0/CMakeLists.txt +++ b/regtest/basic/rt0/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt0 TYPE driver +PLUMED_TEST(rt0 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt1-init-step/CMakeLists.txt b/regtest/basic/rt1-init-step/CMakeLists.txt index ef9104ab4e..aa487413a2 100644 --- a/regtest/basic/rt1-init-step/CMakeLists.txt +++ b/regtest/basic/rt1-init-step/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt1-init-step TYPE driver +PLUMED_TEST(rt1-init-step TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --initial-step 10" ) #the following variable is the original config file diff --git a/regtest/basic/rt1/CMakeLists.txt b/regtest/basic/rt1/CMakeLists.txt index c407cc8b7e..bf5a816908 100644 --- a/regtest/basic/rt1/CMakeLists.txt +++ b/regtest/basic/rt1/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt1 TYPE driver +PLUMED_TEST(rt1 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" ) #the following variable is the original config file diff --git a/regtest/basic/rt10-mpi/CMakeLists.txt b/regtest/basic/rt10-mpi/CMakeLists.txt index b7c8ebd805..ba718f8971 100644 --- a/regtest/basic/rt10-mpi/CMakeLists.txt +++ b/regtest/basic/rt10-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt10-mpi TYPE driver +PLUMED_TEST(rt10-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --box 5.0388,5.0388,5.0388" MPIPROCS 2 diff --git a/regtest/basic/rt10-restart/CMakeLists.txt b/regtest/basic/rt10-restart/CMakeLists.txt index f350300644..9e3d57b281 100644 --- a/regtest/basic/rt10-restart/CMakeLists.txt +++ b/regtest/basic/rt10-restart/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt10-restart TYPE driver +PLUMED_TEST(rt10-restart TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --box 5.0388,5.0388,5.0388" EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt10/CMakeLists.txt b/regtest/basic/rt10/CMakeLists.txt index 86ed181a7e..e2d7807468 100644 --- a/regtest/basic/rt10/CMakeLists.txt +++ b/regtest/basic/rt10/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt10 TYPE driver +PLUMED_TEST(rt10 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc --box 5.0388,5.0388,5.0388" EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt11-mpi/CMakeLists.txt b/regtest/basic/rt11-mpi/CMakeLists.txt index 0ba7418c0f..941960710e 100644 --- a/regtest/basic/rt11-mpi/CMakeLists.txt +++ b/regtest/basic/rt11-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11-mpi TYPE driver +PLUMED_TEST(rt11-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt11/CMakeLists.txt b/regtest/basic/rt11/CMakeLists.txt index 3a2c4927d4..9cd145827c 100644 --- a/regtest/basic/rt11/CMakeLists.txt +++ b/regtest/basic/rt11/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11 TYPE driver +PLUMED_TEST(rt11 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt11b/CMakeLists.txt b/regtest/basic/rt11b/CMakeLists.txt index 4ba8bb6963..0888f76aad 100644 --- a/regtest/basic/rt11b/CMakeLists.txt +++ b/regtest/basic/rt11b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11b TYPE driver +PLUMED_TEST(rt11b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt11c/CMakeLists.txt b/regtest/basic/rt11c/CMakeLists.txt index 587381ff20..c477354a62 100644 --- a/regtest/basic/rt11c/CMakeLists.txt +++ b/regtest/basic/rt11c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11c TYPE driver +PLUMED_TEST(rt11c TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt11d/CMakeLists.txt b/regtest/basic/rt11d/CMakeLists.txt index c77bdb8a24..aba4cf341b 100644 --- a/regtest/basic/rt11d/CMakeLists.txt +++ b/regtest/basic/rt11d/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11d TYPE driver +PLUMED_TEST(rt11d TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt11e/CMakeLists.txt b/regtest/basic/rt11e/CMakeLists.txt index fac30fcb4f..73f6b87d2a 100644 --- a/regtest/basic/rt11e/CMakeLists.txt +++ b/regtest/basic/rt11e/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt11e TYPE driver +PLUMED_TEST(rt11e TYPE driver ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" MPIPROCS 4 ) diff --git a/regtest/basic/rt12/CMakeLists.txt b/regtest/basic/rt12/CMakeLists.txt index 2eeedba45a..4cf7e7774f 100644 --- a/regtest/basic/rt12/CMakeLists.txt +++ b/regtest/basic/rt12/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt12 TYPE driver +PLUMED_TEST(rt12 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt13/CMakeLists.txt b/regtest/basic/rt13/CMakeLists.txt index a5f83c7199..91f29d2946 100644 --- a/regtest/basic/rt13/CMakeLists.txt +++ b/regtest/basic/rt13/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt13 TYPE driver +PLUMED_TEST(rt13 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt14/CMakeLists.txt b/regtest/basic/rt14/CMakeLists.txt index ee25df8289..04a35ad2f9 100644 --- a/regtest/basic/rt14/CMakeLists.txt +++ b/regtest/basic/rt14/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt14 TYPE driver +PLUMED_TEST(rt14 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt15/CMakeLists.txt b/regtest/basic/rt15/CMakeLists.txt index beafd28416..78997a85fe 100644 --- a/regtest/basic/rt15/CMakeLists.txt +++ b/regtest/basic/rt15/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt15 TYPE driver +PLUMED_TEST(rt15 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" NEEDS dlopen ) diff --git a/regtest/basic/rt16/CMakeLists.txt b/regtest/basic/rt16/CMakeLists.txt index 4650ce7b5a..854ff1248b 100644 --- a/regtest/basic/rt16/CMakeLists.txt +++ b/regtest/basic/rt16/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt16 TYPE driver +PLUMED_TEST(rt16 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt16b/CMakeLists.txt b/regtest/basic/rt16b/CMakeLists.txt index 3ecef415ee..0b52495865 100644 --- a/regtest/basic/rt16b/CMakeLists.txt +++ b/regtest/basic/rt16b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt16b TYPE driver +PLUMED_TEST(rt16b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --mc mc" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt16c/CMakeLists.txt b/regtest/basic/rt16c/CMakeLists.txt index a0b892220d..000a88fd1e 100644 --- a/regtest/basic/rt16c/CMakeLists.txt +++ b/regtest/basic/rt16c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt16c TYPE driver +PLUMED_TEST(rt16c TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --pdb test.pdb --charge-units=10 --mass-units=2" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt17/CMakeLists.txt b/regtest/basic/rt17/CMakeLists.txt index 684b942b53..db7646398f 100644 --- a/regtest/basic/rt17/CMakeLists.txt +++ b/regtest/basic/rt17/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt17 TYPE driver +PLUMED_TEST(rt17 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt18/CMakeLists.txt b/regtest/basic/rt18/CMakeLists.txt index f0ecb23677..25c0ee7432 100644 --- a/regtest/basic/rt18/CMakeLists.txt +++ b/regtest/basic/rt18/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt18 TYPE driver +PLUMED_TEST(rt18 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt19-mpi/CMakeLists.txt b/regtest/basic/rt19-mpi/CMakeLists.txt index aaad307fc1..ae6ac601a8 100644 --- a/regtest/basic/rt19-mpi/CMakeLists.txt +++ b/regtest/basic/rt19-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt19-mpi TYPE driver +PLUMED_TEST(rt19-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" MPIPROCS 2 NEEDS zlib diff --git a/regtest/basic/rt19/CMakeLists.txt b/regtest/basic/rt19/CMakeLists.txt index 04080cfc85..e117c9657c 100644 --- a/regtest/basic/rt19/CMakeLists.txt +++ b/regtest/basic/rt19/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt19 TYPE driver +PLUMED_TEST(rt19 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --restart" NEEDS zlib EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt2/CMakeLists.txt b/regtest/basic/rt2/CMakeLists.txt index c19f718244..3929dde956 100644 --- a/regtest/basic/rt2/CMakeLists.txt +++ b/regtest/basic/rt2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt2 TYPE driver +PLUMED_TEST(rt2 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt20/CMakeLists.txt b/regtest/basic/rt20/CMakeLists.txt index 42cfd3a28d..bf9c95b9af 100644 --- a/regtest/basic/rt20/CMakeLists.txt +++ b/regtest/basic/rt20/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt20 TYPE driver +PLUMED_TEST(rt20 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt20b/CMakeLists.txt b/regtest/basic/rt20b/CMakeLists.txt index 7f9d08f5f0..88a5a4a79a 100644 --- a/regtest/basic/rt20b/CMakeLists.txt +++ b/regtest/basic/rt20b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt20b TYPE driver +PLUMED_TEST(rt20b TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt21/CMakeLists.txt b/regtest/basic/rt21/CMakeLists.txt index 18332ee508..7329a7dad3 100644 --- a/regtest/basic/rt21/CMakeLists.txt +++ b/regtest/basic/rt21/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt21 TYPE driver +PLUMED_TEST(rt21 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt23/CMakeLists.txt b/regtest/basic/rt23/CMakeLists.txt index 325c9b35de..106c2db7d7 100644 --- a/regtest/basic/rt23/CMakeLists.txt +++ b/regtest/basic/rt23/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt23 TYPE driver +PLUMED_TEST(rt23 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt24/CMakeLists.txt b/regtest/basic/rt24/CMakeLists.txt index 16098e0f02..228728e0f1 100644 --- a/regtest/basic/rt24/CMakeLists.txt +++ b/regtest/basic/rt24/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt24 TYPE driver +PLUMED_TEST(rt24 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt25/CMakeLists.txt b/regtest/basic/rt25/CMakeLists.txt index 6bf6e03a6b..c958fda99f 100644 --- a/regtest/basic/rt25/CMakeLists.txt +++ b/regtest/basic/rt25/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt25 TYPE driver +PLUMED_TEST(rt25 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ) diff --git a/regtest/basic/rt26/CMakeLists.txt b/regtest/basic/rt26/CMakeLists.txt index a6940f39fa..e6081ccfd7 100644 --- a/regtest/basic/rt26/CMakeLists.txt +++ b/regtest/basic/rt26/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt26 TYPE driver +PLUMED_TEST(rt26 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt27/CMakeLists.txt b/regtest/basic/rt27/CMakeLists.txt index ac4d4830f7..5a11c3fd1d 100644 --- a/regtest/basic/rt27/CMakeLists.txt +++ b/regtest/basic/rt27/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt27 TYPE driver +PLUMED_TEST(rt27 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt28/CMakeLists.txt b/regtest/basic/rt28/CMakeLists.txt index 197af1f941..613cbd3238 100644 --- a/regtest/basic/rt28/CMakeLists.txt +++ b/regtest/basic/rt28/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt28 TYPE driver +PLUMED_TEST(rt28 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt3/CMakeLists.txt b/regtest/basic/rt3/CMakeLists.txt index c381ea336e..03560b756d 100644 --- a/regtest/basic/rt3/CMakeLists.txt +++ b/regtest/basic/rt3/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt3 TYPE driver +PLUMED_TEST(rt3 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt30/CMakeLists.txt b/regtest/basic/rt30/CMakeLists.txt index d3f56bfa99..c3d9fdf431 100644 --- a/regtest/basic/rt30/CMakeLists.txt +++ b/regtest/basic/rt30/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt30 TYPE driver +PLUMED_TEST(rt30 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt31/CMakeLists.txt b/regtest/basic/rt31/CMakeLists.txt index bb0e2deddc..554f6f2518 100644 --- a/regtest/basic/rt31/CMakeLists.txt +++ b/regtest/basic/rt31/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt31 TYPE driver +PLUMED_TEST(rt31 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt32/CMakeLists.txt b/regtest/basic/rt32/CMakeLists.txt index 76458c0ec0..4f113220bd 100644 --- a/regtest/basic/rt32/CMakeLists.txt +++ b/regtest/basic/rt32/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt32 TYPE driver +PLUMED_TEST(rt32 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt32b/CMakeLists.txt b/regtest/basic/rt32b/CMakeLists.txt index ab60b4fe7d..1beeb9b25d 100644 --- a/regtest/basic/rt32b/CMakeLists.txt +++ b/regtest/basic/rt32b/CMakeLists.txt @@ -1,6 +1,5 @@ -PLUMED_TEST(NAME rt32b TYPE driver +PLUMED_TEST(rt32b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" -LABELS python ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt34/CMakeLists.txt b/regtest/basic/rt34/CMakeLists.txt index 05668bab0c..af2ed64bc2 100644 --- a/regtest/basic/rt34/CMakeLists.txt +++ b/regtest/basic/rt34/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt34 TYPE driver +PLUMED_TEST(rt34 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt35/CMakeLists.txt b/regtest/basic/rt35/CMakeLists.txt index 780ec1b5dd..e358c6ddc7 100644 --- a/regtest/basic/rt35/CMakeLists.txt +++ b/regtest/basic/rt35/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt35 TYPE driver +PLUMED_TEST(rt35 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat ) diff --git a/regtest/basic/rt36/CMakeLists.txt b/regtest/basic/rt36/CMakeLists.txt index 728e0bb9a4..bd8ddf8f09 100644 --- a/regtest/basic/rt36/CMakeLists.txt +++ b/regtest/basic/rt36/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt36 TYPE driver +PLUMED_TEST(rt36 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f --mc mc" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt37/CMakeLists.txt b/regtest/basic/rt37/CMakeLists.txt index 568ce246b2..ac7dc0b6cf 100644 --- a/regtest/basic/rt37/CMakeLists.txt +++ b/regtest/basic/rt37/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt37 TYPE driver +PLUMED_TEST(rt37 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ../../trajectories/path_msd/frame_21.dat ../../trajectories/path_msd/frame_42.dat ) diff --git a/regtest/basic/rt38/CMakeLists.txt b/regtest/basic/rt38/CMakeLists.txt index 1fe99ed06f..386bf45434 100644 --- a/regtest/basic/rt38/CMakeLists.txt +++ b/regtest/basic/rt38/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt38 TYPE driver +PLUMED_TEST(rt38 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/frame_1.dat ) diff --git a/regtest/basic/rt39-mpi/CMakeLists.txt b/regtest/basic/rt39-mpi/CMakeLists.txt index e6f4bde08d..a853e1ce2a 100644 --- a/regtest/basic/rt39-mpi/CMakeLists.txt +++ b/regtest/basic/rt39-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt39-mpi TYPE driver +PLUMED_TEST(rt39-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb diff --git a/regtest/basic/rt39/CMakeLists.txt b/regtest/basic/rt39/CMakeLists.txt index 03dd3957e6..469404f594 100644 --- a/regtest/basic/rt39/CMakeLists.txt +++ b/regtest/basic/rt39/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt39 TYPE driver +PLUMED_TEST(rt39 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ) diff --git a/regtest/basic/rt4/CMakeLists.txt b/regtest/basic/rt4/CMakeLists.txt index b9ce1c5f15..dd60e514c2 100644 --- a/regtest/basic/rt4/CMakeLists.txt +++ b/regtest/basic/rt4/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt4 TYPE driver +PLUMED_TEST(rt4 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt40-mpi/CMakeLists.txt b/regtest/basic/rt40-mpi/CMakeLists.txt index 503a1ca444..3bd656276f 100644 --- a/regtest/basic/rt40-mpi/CMakeLists.txt +++ b/regtest/basic/rt40-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt40-mpi TYPE driver +PLUMED_TEST(rt40-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" MPIPROCS 2 EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb diff --git a/regtest/basic/rt40/CMakeLists.txt b/regtest/basic/rt40/CMakeLists.txt index bce6fab5a2..c5a6e3f7f8 100644 --- a/regtest/basic/rt40/CMakeLists.txt +++ b/regtest/basic/rt40/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt40 TYPE driver +PLUMED_TEST(rt40 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz broken.xyz --dump-forces forces --dump-forces-fmt=%10.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt41/CMakeLists.txt b/regtest/basic/rt41/CMakeLists.txt index 9e00146140..0e0875c213 100644 --- a/regtest/basic/rt41/CMakeLists.txt +++ b/regtest/basic/rt41/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt41 TYPE driver +PLUMED_TEST(rt41 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --noatoms" ) #the following variable is the original config file diff --git a/regtest/basic/rt42-matheval/CMakeLists.txt b/regtest/basic/rt42-matheval/CMakeLists.txt index 78c5a7b970..08ec109b4b 100644 --- a/regtest/basic/rt42-matheval/CMakeLists.txt +++ b/regtest/basic/rt42-matheval/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt42-matheval TYPE driver +PLUMED_TEST(rt42-matheval TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt42/CMakeLists.txt b/regtest/basic/rt42/CMakeLists.txt index e810fd54a6..b77db4e501 100644 --- a/regtest/basic/rt42/CMakeLists.txt +++ b/regtest/basic/rt42/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt42 TYPE driver +PLUMED_TEST(rt42 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt42b/CMakeLists.txt b/regtest/basic/rt42b/CMakeLists.txt index 723fb95844..36fcfb08e1 100644 --- a/regtest/basic/rt42b/CMakeLists.txt +++ b/regtest/basic/rt42b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt42b TYPE driver +PLUMED_TEST(rt42b TYPE driver ARGS "--plumed plumed.dat --igro trajectory.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt42c/CMakeLists.txt b/regtest/basic/rt42c/CMakeLists.txt index ff06c0188d..b741eecd96 100644 --- a/regtest/basic/rt42c/CMakeLists.txt +++ b/regtest/basic/rt42c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt42c TYPE driver +PLUMED_TEST(rt42c TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt42d/CMakeLists.txt b/regtest/basic/rt42d/CMakeLists.txt index 5da4930c44..c511840215 100644 --- a/regtest/basic/rt42d/CMakeLists.txt +++ b/regtest/basic/rt42d/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt42d TYPE driver +PLUMED_TEST(rt42d TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt43/CMakeLists.txt b/regtest/basic/rt43/CMakeLists.txt index d1fa557deb..be230eb87b 100644 --- a/regtest/basic/rt43/CMakeLists.txt +++ b/regtest/basic/rt43/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt43 TYPE driver +PLUMED_TEST(rt43 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt44/CMakeLists.txt b/regtest/basic/rt44/CMakeLists.txt index 919d767942..5e6948ce44 100644 --- a/regtest/basic/rt44/CMakeLists.txt +++ b/regtest/basic/rt44/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt44 TYPE sum_hills +PLUMED_TEST(rt44 TYPE sum_hills ARGS " --min -pi,pi --max -pi,pi --bin 99,99 --hills HILLS_t1 --fmt %12.7f" EXTRAFILES ../../trajectories/HILLS_t1 ) diff --git a/regtest/basic/rt44b/CMakeLists.txt b/regtest/basic/rt44b/CMakeLists.txt index bb9af5134a..dc7acdc744 100644 --- a/regtest/basic/rt44b/CMakeLists.txt +++ b/regtest/basic/rt44b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt44b TYPE sum_hills +PLUMED_TEST(rt44b TYPE sum_hills ARGS " --min -pi,-pi --max pi,pi --bin 20,20 --hills HILLS --fmt %12.7f" ) #the following variable is the original config file diff --git a/regtest/basic/rt46/CMakeLists.txt b/regtest/basic/rt46/CMakeLists.txt index dbc72607a5..3cdaa0bb3a 100644 --- a/regtest/basic/rt46/CMakeLists.txt +++ b/regtest/basic/rt46/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt46 TYPE driver +PLUMED_TEST(rt46 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz amyloid.xyz --dump-forces ff" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt47/CMakeLists.txt b/regtest/basic/rt47/CMakeLists.txt index 9ed26e0ad5..0c440db28f 100644 --- a/regtest/basic/rt47/CMakeLists.txt +++ b/regtest/basic/rt47/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt47 TYPE driver +PLUMED_TEST(rt47 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff" ) #the following variable is the original config file diff --git a/regtest/basic/rt48/CMakeLists.txt b/regtest/basic/rt48/CMakeLists.txt index 9cb48a9473..6fe806050e 100644 --- a/regtest/basic/rt48/CMakeLists.txt +++ b/regtest/basic/rt48/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt48 TYPE sum_hills +PLUMED_TEST(rt48 TYPE sum_hills ARGS " --min -pi,pi --max -pi,pi --bin 49,49 --hills HILLS_t1a,HILLS_t1b --fmt %8.3f " EXTRAFILES ../../trajectories/HILLS_t1a ../../trajectories/HILLS_t1b ) diff --git a/regtest/basic/rt49/CMakeLists.txt b/regtest/basic/rt49/CMakeLists.txt index 74bd0b5ffa..9afb65d780 100644 --- a/regtest/basic/rt49/CMakeLists.txt +++ b/regtest/basic/rt49/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt49 TYPE sum_hills +PLUMED_TEST(rt49 TYPE sum_hills ARGS " --hills HILLS_t1 --fmt %8.3f " EXTRAFILES ../../trajectories/HILLS_t1 ) diff --git a/regtest/basic/rt5/CMakeLists.txt b/regtest/basic/rt5/CMakeLists.txt index e19fe41d74..59f52804b0 100644 --- a/regtest/basic/rt5/CMakeLists.txt +++ b/regtest/basic/rt5/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt5 TYPE driver +PLUMED_TEST(rt5 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt50/CMakeLists.txt b/regtest/basic/rt50/CMakeLists.txt index 45d15cb704..9dffc06784 100644 --- a/regtest/basic/rt50/CMakeLists.txt +++ b/regtest/basic/rt50/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt50 TYPE sum_hills +PLUMED_TEST(rt50 TYPE sum_hills ARGS " --idw t1 --kt 0.6 --stride 300 --hills HILLS_t1 --fmt %8.3f " EXTRAFILES ../../trajectories/HILLS_t1 ) diff --git a/regtest/basic/rt51/CMakeLists.txt b/regtest/basic/rt51/CMakeLists.txt index acdd5be25f..834ed31743 100644 --- a/regtest/basic/rt51/CMakeLists.txt +++ b/regtest/basic/rt51/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt51 TYPE sum_hills +PLUMED_TEST(rt51 TYPE sum_hills ARGS " --kt 0.6 --sigma 0.2,0.2 --bin 30,30 --histo HILLS_t1 --fmt %8.3f --outhisto correction.dat" EXTRAFILES ../../trajectories/HILLS_t1 ) diff --git a/regtest/basic/rt52/CMakeLists.txt b/regtest/basic/rt52/CMakeLists.txt index 68a675cd19..f2911960bf 100644 --- a/regtest/basic/rt52/CMakeLists.txt +++ b/regtest/basic/rt52/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt52 TYPE sum_hills +PLUMED_TEST(rt52 TYPE sum_hills ARGS " --negbias --bin 30,30 --hills HILLS_t2 --fmt %8.3f " EXTRAFILES ../../trajectories/HILLS_t2 ) diff --git a/regtest/basic/rt54-xdrfile/CMakeLists.txt b/regtest/basic/rt54-xdrfile/CMakeLists.txt index b6646e4812..7a3faba4bb 100644 --- a/regtest/basic/rt54-xdrfile/CMakeLists.txt +++ b/regtest/basic/rt54-xdrfile/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt54-xdrfile TYPE driver +PLUMED_TEST(rt54-xdrfile TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixtc traj.xtc" ) #the following variable is the original config file diff --git a/regtest/basic/rt54/CMakeLists.txt b/regtest/basic/rt54/CMakeLists.txt index 9328981ea4..e2338b8984 100644 --- a/regtest/basic/rt54/CMakeLists.txt +++ b/regtest/basic/rt54/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt54 TYPE driver +PLUMED_TEST(rt54 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt55/CMakeLists.txt b/regtest/basic/rt55/CMakeLists.txt index 85bdb35b79..32bccf3f1d 100644 --- a/regtest/basic/rt55/CMakeLists.txt +++ b/regtest/basic/rt55/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt55 TYPE driver +PLUMED_TEST(rt55 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt56/CMakeLists.txt b/regtest/basic/rt56/CMakeLists.txt index c5fa7577f7..19525c6050 100644 --- a/regtest/basic/rt56/CMakeLists.txt +++ b/regtest/basic/rt56/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt56 TYPE driver +PLUMED_TEST(rt56 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/diala_traj_nm.xyz ) diff --git a/regtest/basic/rt57/CMakeLists.txt b/regtest/basic/rt57/CMakeLists.txt index 8ae2c1bab2..79d7711d0b 100644 --- a/regtest/basic/rt57/CMakeLists.txt +++ b/regtest/basic/rt57/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt57 TYPE driver +PLUMED_TEST(rt57 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro broken.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt58/CMakeLists.txt b/regtest/basic/rt58/CMakeLists.txt index a622cb14e0..066cf2ae07 100644 --- a/regtest/basic/rt58/CMakeLists.txt +++ b/regtest/basic/rt58/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt58 TYPE driver +PLUMED_TEST(rt58 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_5dec.gro " EXTRAFILES ../../trajectories/grofiles/traj_5dec.gro ../../trajectories/grofiles/sugar.dat ) diff --git a/regtest/basic/rt59/CMakeLists.txt b/regtest/basic/rt59/CMakeLists.txt index 3c5aaf9118..b2065a437e 100644 --- a/regtest/basic/rt59/CMakeLists.txt +++ b/regtest/basic/rt59/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt59 TYPE driver +PLUMED_TEST(rt59 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --igro traj_10dec.gro " EXTRAFILES ../../trajectories/grofiles/traj_10dec.gro ../../trajectories/grofiles/sugar.dat ) diff --git a/regtest/basic/rt6/CMakeLists.txt b/regtest/basic/rt6/CMakeLists.txt index 7d3c7a03e8..a8aaab3f4a 100644 --- a/regtest/basic/rt6/CMakeLists.txt +++ b/regtest/basic/rt6/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt6 TYPE driver +PLUMED_TEST(rt6 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt60-cregex/CMakeLists.txt b/regtest/basic/rt60-cregex/CMakeLists.txt index ec19dc286e..256f791bb0 100644 --- a/regtest/basic/rt60-cregex/CMakeLists.txt +++ b/regtest/basic/rt60-cregex/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt60-cregex TYPE driver +PLUMED_TEST(rt60-cregex TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " NEEDS cregex EXTRAFILES ../../trajectories/diala_traj_nm.xyz diff --git a/regtest/basic/rt61-cregex/CMakeLists.txt b/regtest/basic/rt61-cregex/CMakeLists.txt index d4d23c783b..308b1a649f 100644 --- a/regtest/basic/rt61-cregex/CMakeLists.txt +++ b/regtest/basic/rt61-cregex/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt61-cregex TYPE driver +PLUMED_TEST(rt61-cregex TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " NEEDS cregex EXTRAFILES ../../trajectories/diala_traj_nm.xyz diff --git a/regtest/basic/rt62-cregex/CMakeLists.txt b/regtest/basic/rt62-cregex/CMakeLists.txt index ecebab60b3..08f233a730 100644 --- a/regtest/basic/rt62-cregex/CMakeLists.txt +++ b/regtest/basic/rt62-cregex/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt62-cregex TYPE driver +PLUMED_TEST(rt62-cregex TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " NEEDS cregex EXTRAFILES ../../trajectories/diala_traj_nm.xyz diff --git a/regtest/basic/rt63-mpi/CMakeLists.txt b/regtest/basic/rt63-mpi/CMakeLists.txt index 4277f4fcf3..1a1c52600b 100644 --- a/regtest/basic/rt63-mpi/CMakeLists.txt +++ b/regtest/basic/rt63-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63-mpi TYPE driver +PLUMED_TEST(rt63-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --debug-dd yes" MPIPROCS 2 ) diff --git a/regtest/basic/rt63/CMakeLists.txt b/regtest/basic/rt63/CMakeLists.txt index b08dac7e95..176037807c 100644 --- a/regtest/basic/rt63/CMakeLists.txt +++ b/regtest/basic/rt63/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63 TYPE driver +PLUMED_TEST(rt63 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt63b/CMakeLists.txt b/regtest/basic/rt63b/CMakeLists.txt index 554a2ea021..b400cd488f 100644 --- a/regtest/basic/rt63b/CMakeLists.txt +++ b/regtest/basic/rt63b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63b TYPE driver +PLUMED_TEST(rt63b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt63c-mpi/CMakeLists.txt b/regtest/basic/rt63c-mpi/CMakeLists.txt index cd391e00ac..87a8c8d333 100644 --- a/regtest/basic/rt63c-mpi/CMakeLists.txt +++ b/regtest/basic/rt63c-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63c-mpi TYPE driver +PLUMED_TEST(rt63c-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd yes" MPIPROCS 2 ) diff --git a/regtest/basic/rt63c/CMakeLists.txt b/regtest/basic/rt63c/CMakeLists.txt index da56968d9d..8e048fbd3e 100644 --- a/regtest/basic/rt63c/CMakeLists.txt +++ b/regtest/basic/rt63c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63c TYPE driver +PLUMED_TEST(rt63c TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" ) #the following variable is the original config file diff --git a/regtest/basic/rt63d/CMakeLists.txt b/regtest/basic/rt63d/CMakeLists.txt index ccd67a889b..95f88d0907 100644 --- a/regtest/basic/rt63d/CMakeLists.txt +++ b/regtest/basic/rt63d/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63d TYPE driver +PLUMED_TEST(rt63d TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%9.6f" ) #the following variable is the original config file diff --git a/regtest/basic/rt63e/CMakeLists.txt b/regtest/basic/rt63e/CMakeLists.txt index 384672f51d..f484c359cb 100644 --- a/regtest/basic/rt63e/CMakeLists.txt +++ b/regtest/basic/rt63e/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt63e TYPE driver +PLUMED_TEST(rt63e TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz traj.xyz --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" ) #the following variable is the original config file diff --git a/regtest/basic/rt64-pca/CMakeLists.txt b/regtest/basic/rt64-pca/CMakeLists.txt index d513d83be0..b05319ae75 100644 --- a/regtest/basic/rt64-pca/CMakeLists.txt +++ b/regtest/basic/rt64-pca/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt64-pca TYPE driver +PLUMED_TEST(rt64-pca TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz " EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/pca/eigenvec.pdb ../../trajectories/pca/average.pdb ../../trajectories/pca/eigenvec1.pdb ) diff --git a/regtest/basic/rt65-mpi/CMakeLists.txt b/regtest/basic/rt65-mpi/CMakeLists.txt index 52c1f0b72d..2154ebb2cf 100644 --- a/regtest/basic/rt65-mpi/CMakeLists.txt +++ b/regtest/basic/rt65-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt65-mpi TYPE driver +PLUMED_TEST(rt65-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces ff" MPIPROCS 4 ) diff --git a/regtest/basic/rt65-rmsd2/CMakeLists.txt b/regtest/basic/rt65-rmsd2/CMakeLists.txt index 5730b3c53f..fe6e064268 100644 --- a/regtest/basic/rt65-rmsd2/CMakeLists.txt +++ b/regtest/basic/rt65-rmsd2/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt65-rmsd2 TYPE make +PLUMED_TEST(rt65-rmsd2 TYPE make EXTRAFILES ../../trajectories/rmsd/1GB1_mdl1.pdb ../../trajectories/rmsd/1GB1_mdl2.pdb ../../trajectories/rmsd/1GB1_mdl1_rototranslated.pdb ) #the following variable is the original config file diff --git a/regtest/basic/rt65/CMakeLists.txt b/regtest/basic/rt65/CMakeLists.txt index 3a15d34f2c..98abe833d8 100644 --- a/regtest/basic/rt65/CMakeLists.txt +++ b/regtest/basic/rt65/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt65 TYPE driver +PLUMED_TEST(rt65 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt66/CMakeLists.txt b/regtest/basic/rt66/CMakeLists.txt index 72e23874a5..c02fd88087 100644 --- a/regtest/basic/rt66/CMakeLists.txt +++ b/regtest/basic/rt66/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt66 TYPE driver +PLUMED_TEST(rt66 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt66b/CMakeLists.txt b/regtest/basic/rt66b/CMakeLists.txt index 7e6cc016d9..53565d166c 100644 --- a/regtest/basic/rt66b/CMakeLists.txt +++ b/regtest/basic/rt66b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt66b TYPE driver +PLUMED_TEST(rt66b TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt66dna/CMakeLists.txt b/regtest/basic/rt66dna/CMakeLists.txt index cba1b31868..a1a7ea7696 100644 --- a/regtest/basic/rt66dna/CMakeLists.txt +++ b/regtest/basic/rt66dna/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt66dna TYPE driver +PLUMED_TEST(rt66dna TYPE driver ARGS "--igro 1bna.gro" NEEDS cregex ) diff --git a/regtest/basic/rt67-mpi/CMakeLists.txt b/regtest/basic/rt67-mpi/CMakeLists.txt index db0f911a67..4c2af09fab 100644 --- a/regtest/basic/rt67-mpi/CMakeLists.txt +++ b/regtest/basic/rt67-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt67-mpi TYPE driver +PLUMED_TEST(rt67-mpi TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro" MPIPROCS 4 ) diff --git a/regtest/basic/rt67/CMakeLists.txt b/regtest/basic/rt67/CMakeLists.txt index 34cdeae32a..71e8ca34db 100644 --- a/regtest/basic/rt67/CMakeLists.txt +++ b/regtest/basic/rt67/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt67 TYPE driver +PLUMED_TEST(rt67 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --kt 2.494339" ) #the following variable is the original config file diff --git a/regtest/basic/rt68/CMakeLists.txt b/regtest/basic/rt68/CMakeLists.txt index 63a1cda151..fb512f5b12 100644 --- a/regtest/basic/rt68/CMakeLists.txt +++ b/regtest/basic/rt68/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt68 TYPE driver +PLUMED_TEST(rt68 TYPE driver ARGS "--plumed plumed.dat --ixyz traj.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt7/CMakeLists.txt b/regtest/basic/rt7/CMakeLists.txt index 2097104ba8..912ddc0f44 100644 --- a/regtest/basic/rt7/CMakeLists.txt +++ b/regtest/basic/rt7/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt7 TYPE driver +PLUMED_TEST(rt7 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt70/CMakeLists.txt b/regtest/basic/rt70/CMakeLists.txt index 5e9f079518..a42b738c77 100644 --- a/regtest/basic/rt70/CMakeLists.txt +++ b/regtest/basic/rt70/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt70 TYPE driver +PLUMED_TEST(rt70 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz" ) #the following variable is the original config file diff --git a/regtest/basic/rt71/CMakeLists.txt b/regtest/basic/rt71/CMakeLists.txt index 8ccae3bede..19ee969fd7 100644 --- a/regtest/basic/rt71/CMakeLists.txt +++ b/regtest/basic/rt71/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt71 TYPE driver +PLUMED_TEST(rt71 TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt71b/CMakeLists.txt b/regtest/basic/rt71b/CMakeLists.txt index 5d6f0411f2..8c283fba96 100644 --- a/regtest/basic/rt71b/CMakeLists.txt +++ b/regtest/basic/rt71b/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt71b TYPE driver +PLUMED_TEST(rt71b TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" ) #the following variable is the original config file diff --git a/regtest/basic/rt71c/CMakeLists.txt b/regtest/basic/rt71c/CMakeLists.txt index 0802a6edd4..b41ee374e6 100644 --- a/regtest/basic/rt71c/CMakeLists.txt +++ b/regtest/basic/rt71c/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt71c TYPE driver +PLUMED_TEST(rt71c TYPE driver ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial --debug-forces debugforces" ) #the following variable is the original config file diff --git a/regtest/basic/rt72/CMakeLists.txt b/regtest/basic/rt72/CMakeLists.txt index 7c7e53dc3b..dfb49c41fe 100644 --- a/regtest/basic/rt72/CMakeLists.txt +++ b/regtest/basic/rt72/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt72 TYPE driver +PLUMED_TEST(rt72 TYPE driver ARGS "--plumed plumed.dat --igro trpcage.gro" ) #the following variable is the original config file diff --git a/regtest/basic/rt73/CMakeLists.txt b/regtest/basic/rt73/CMakeLists.txt index d79683a67f..911efa2959 100644 --- a/regtest/basic/rt73/CMakeLists.txt +++ b/regtest/basic/rt73/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt73 TYPE driver +PLUMED_TEST(rt73 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt74/CMakeLists.txt b/regtest/basic/rt74/CMakeLists.txt index b8826dfaf1..56722b2746 100644 --- a/regtest/basic/rt74/CMakeLists.txt +++ b/regtest/basic/rt74/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt74 TYPE driver +PLUMED_TEST(rt74 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt76/CMakeLists.txt b/regtest/basic/rt76/CMakeLists.txt index a9627a118b..8ebbd1bef0 100644 --- a/regtest/basic/rt76/CMakeLists.txt +++ b/regtest/basic/rt76/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt76 TYPE driver +PLUMED_TEST(rt76 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 1000000000 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt77-mpi/CMakeLists.txt b/regtest/basic/rt77-mpi/CMakeLists.txt index 80e40bdb22..ba61f23ae3 100644 --- a/regtest/basic/rt77-mpi/CMakeLists.txt +++ b/regtest/basic/rt77-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt77-mpi TYPE driver +PLUMED_TEST(rt77-mpi TYPE driver ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" MPIPROCS 2 ) diff --git a/regtest/basic/rt77/CMakeLists.txt b/regtest/basic/rt77/CMakeLists.txt index 5ff149e189..f52d871e91 100644 --- a/regtest/basic/rt77/CMakeLists.txt +++ b/regtest/basic/rt77/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt77 TYPE driver +PLUMED_TEST(rt77 TYPE driver ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.2f" ) #the following variable is the original config file diff --git a/regtest/basic/rt78-mpi/CMakeLists.txt b/regtest/basic/rt78-mpi/CMakeLists.txt index fc48b7efe2..b031baabdd 100644 --- a/regtest/basic/rt78-mpi/CMakeLists.txt +++ b/regtest/basic/rt78-mpi/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt78-mpi TYPE driver +PLUMED_TEST(rt78-mpi TYPE driver ARGS "--plumed plumed.dat --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces forces --dump-forces-fmt=%.1f" MPIPROCS 2 ) diff --git a/regtest/basic/rt8/CMakeLists.txt b/regtest/basic/rt8/CMakeLists.txt index 367da36a3b..1e0488ddff 100644 --- a/regtest/basic/rt8/CMakeLists.txt +++ b/regtest/basic/rt8/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt8 TYPE driver +PLUMED_TEST(rt8 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/basic/rt80/CMakeLists.txt b/regtest/basic/rt80/CMakeLists.txt index e475317114..11fb9c90b6 100644 --- a/regtest/basic/rt80/CMakeLists.txt +++ b/regtest/basic/rt80/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt80 TYPE driver +PLUMED_TEST(rt80 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --box 5.0388,5.0388,5.0388" EXTRAFILES ../../trajectories/trajectory.xyz diff --git a/regtest/basic/rt81/CMakeLists.txt b/regtest/basic/rt81/CMakeLists.txt index 29d0aef3a5..769ef2c4b4 100644 --- a/regtest/basic/rt81/CMakeLists.txt +++ b/regtest/basic/rt81/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt81 TYPE driver +PLUMED_TEST(rt81 TYPE driver ARGS "--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3" MPIPROCS 6 ) diff --git a/regtest/basic/rt9/CMakeLists.txt b/regtest/basic/rt9/CMakeLists.txt index 9b64188dbf..b9efddd08e 100644 --- a/regtest/basic/rt9/CMakeLists.txt +++ b/regtest/basic/rt9/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(NAME rt9 TYPE driver +PLUMED_TEST(rt9 TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" EXTRAFILES ../../trajectories/trajectory.xyz ) diff --git a/regtest/testConverter.sh b/regtest/testConverter.sh index 751e1d3d85..a454b76e0a 100644 --- a/regtest/testConverter.sh +++ b/regtest/testConverter.sh @@ -17,7 +17,7 @@ exports=$(grep "^export" config 2>/dev/null) #plumed_regtest_before->Done #plumed_regtest_after->Done #plumed_custom_skip->Done -#export variables +#export variables->Done for i in plumed_regtest_before plumed_regtest_after plumed_custom_skip; do if declare -f $i >/dev/null; then #displaying the function diff --git a/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt index 699ea5b888..167f3bd312 100644 --- a/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt +++ b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt @@ -1,4 +1,4 @@ -PLUMED_TEST(checkMODULESFAIL TYPE plumed +PLUMED_TEST(checkMODULES_SHOULD_FAIL TYPE plumed #using help to have a dummy output ARGS help #these are a recipe of always on modules, so it can not fail @@ -7,7 +7,7 @@ MODULES ) #Removing the skip on non found component -set_tests_properties(${TEST_DIR}-checkMODULESFAIL PROPERTIES +set_tests_properties(${TEST_DIR}-checkMODULES_SHOULD_FAIL PROPERTIES WILL_FAIL ON ) -set_property(TEST ${TEST_DIR}-checkMODULESFAIL PROPERTY SKIP_RETURN_CODE) +set_property(TEST ${TEST_DIR}-checkMODULES_SHOULD_FAIL PROPERTY SKIP_RETURN_CODE) diff --git a/regtest/testIntegrity/checkNEEDS/CMakeLists.txt b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt index 89ff22f5d2..745952e840 100644 --- a/regtest/testIntegrity/checkNEEDS/CMakeLists.txt +++ b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt @@ -1,10 +1,10 @@ -PLUMED_TEST(checkNEEDSFailing TYPE plumed +PLUMED_TEST(checkNEEDS_SHOULD_FAIL TYPE plumed #using help to have a dummy output ARGS help NEEDS notExpectedcomponent ) #Removing the skip on non found component -set_tests_properties(${TEST_DIR}-checkNEEDSFailing PROPERTIES +set_tests_properties(${TEST_DIR}-checkNEEDS_SHOULD_FAIL PROPERTIES WILL_FAIL ON ) -set_property(TEST ${TEST_DIR}-checkNEEDSFailing PROPERTY SKIP_RETURN_CODE) +set_property(TEST ${TEST_DIR}-checkNEEDS_SHOULD_FAIL PROPERTY SKIP_RETURN_CODE) From c40f37f3536db8e3d45db2540412ece3d8e67239 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 16:50:33 +0200 Subject: [PATCH 146/182] setting up ctest in the CI --- .github/workflows/cmakeAndTest.yml | 26 +++++++------------------- 1 file changed, 7 insertions(+), 19 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 430bb2d3a7..608820239d 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -30,7 +30,9 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Drisk_accepted=ON -Dall_modules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ + -Drisk_accepted=ON -Dall_modules_activate=ON -Denable_warnings_basic=OFF \ + -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build # Build your program with the given configuration @@ -40,23 +42,9 @@ jobs: run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - name: set up environment for tests - #run: source ${{github.workspace}}/build/src/sourceme.sh - run: | - echo "${{github.workspace}}/install/bin/" >> $GITHUB_PATH - echo "PLUMED_ROOT=${{github.workspace}}/install/lib/plumed" >> $GITHUB_ENV - echo "CPATH=${{github.workspace}}/install/include:$CPATH" >> $GITHUB_ENV - echo "INCLUDE=${{github.workspace}}/install/include:$INCLUDE" >> $GITHUB_ENV - echo "LIBRARY_PATH=${{github.workspace}}/install/lib:$LIBRARY_PATH" >> $GITHUB_ENV - echo "LD_LIBRARY_PATH=${{github.workspace}}/install/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV - echo "PYTHONPATH=${{github.workspace}}/install/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV - #- env: PLUMED_ROOT - + run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV + - name: Test - working-directory: regtest + working-directory: ${{github.workspace}}/build - # Execute tests defined by the CMake configuration. - # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail - run: make --no-print-directory testclean - - name: Check test results - working-directory: regtest - run: make checkfail + run: ctest From 4088d5dc18db0c981e9eec7f99ed90366e2dcc7c Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Fri, 25 Aug 2023 16:59:45 +0200 Subject: [PATCH 147/182] commented the installation from the CI --- .github/workflows/cmakeAndTest.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 608820239d..2e52370433 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -38,8 +38,8 @@ jobs: # Build your program with the given configuration run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} --parallel - - name: Install - run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} + #- name: Install + # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - name: set up environment for tests run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV @@ -47,4 +47,4 @@ jobs: - name: Test working-directory: ${{github.workspace}}/build - run: ctest + run: ctest -j4 From a31d1b6524a48d9744ffe24388822afc51ba60ea Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 08:39:14 +0200 Subject: [PATCH 148/182] Added output on failures for tests in the CI --- .github/workflows/cmakeAndTest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 2e52370433..cbdfc7b762 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -47,4 +47,4 @@ jobs: - name: Test working-directory: ${{github.workspace}}/build - run: ctest -j4 + run: ctest -j4 --output-on-failure From 19bbeda5543748b2085d9773f7900a7a03e49bcf Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 10:19:45 +0200 Subject: [PATCH 149/182] some polishing in the tests running set up --- .github/workflows/cmakeAndTest.yml | 2 +- regtest/CMakeLists.txt | 17 +++++++----- regtest/scripts/run_ctest | 43 ++++++++---------------------- 3 files changed, 22 insertions(+), 40 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index cbdfc7b762..dccd9e3cec 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -31,7 +31,7 @@ jobs: # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ - -Drisk_accepted=ON -Dall_modules_activate=ON -Denable_warnings_basic=OFF \ + -Drisk_accepted=ON -Dallmodules_activate=ON -Denable_warnings_basic=OFF \ -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index be4b4ba483..51ead6301a 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -122,11 +122,6 @@ function(PLUMED_TEST test_name) set (mopt "-m") endif() - if(NOT STANDALONE_TESTS) - set(PLUMED_TEST_NOT_STANDALONE "-c${CMAKE_BINARY_DIR}/src/cmake") - set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") - endif() - if(PLUMED_TEST_EXPORTVARIABLES) set (t "") set (l) @@ -147,6 +142,12 @@ function(PLUMED_TEST test_name) unset(sep) endif() + if(NOT STANDALONE_TESTS) + list(APPEND PLUMED_TEST_EXPORTVARIABLES "-ePlumed2_DIR=${CMAKE_BINARY_DIR}/src/cmake") + list(APPEND PLUMED_TEST_EXPORTVARIABLES "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}") + set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") + endif() + add_test(NAME ${testname} COMMAND ${run_ctest} $ -t "${type}" @@ -173,7 +174,9 @@ function(PLUMED_TEST test_name) LABELS "${PLUMED_TEST_LABELS}") endfunction(PLUMED_TEST) - -add_subdirectory(basic) +#This directory ensures that the test procedure works as intended add_subdirectory(testIntegrity) +#standard tests +add_subdirectory(basic) + diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 8767b07e8a..9cba9272ad 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -99,13 +99,6 @@ setup() { fi done - echo "++ Test type: $type" - echo "++ Arguments: $args" - echo "++ Processors: $mpiprocs" - - # this is the executable used for running the tests: - echo plumed:$plumed - root=$($plumed_nompi info --root) if test -z "$root"; then @@ -141,11 +134,6 @@ setup() { if [[ -x plumed_regtest_before ]]; then ./plumed_regtest_before fi - - echo "*** mpi=${mpi}" - echo "*** plumed=${plumed}" - echo "*** root=${plumed}" - echo "*** " } other() { @@ -386,21 +374,10 @@ set -o pipefail export valgrind=env - ##########This will be deleted for debugging purpose########## - echo pwd: $PWD - echo exe:$plumed - for i in "$@"; do - echo "* $i" - done - ############### - while getopts "a:c:d:e:f:l:m:n:p:s:t:v" option; do - ##########This will be deleted for debugging purpose########## - echo "option $option : $OPTARG" - ############### + while getopts "a:d:e:f:l:m:n:p:s:t:v" option; do case "$option" in #the directory with the source of the ttest a) args=${OPTARG} ;; - c) export Plumed2_DIR=${OPTARG} ;; d) dir=${OPTARG} ;; e) name=${OPTARG%=*} @@ -425,14 +402,16 @@ set -o pipefail esac done - echo "++ dir: $dir" - #if these works, there should not be reason to use config for the settings anymore - #but only for the functions plumed_regtest_after and plumed_regtest_before - echo "++ Test type: $type" - echo "++ Arguments: \"$args\"" - echo "++ Processors: $mpiprocs" - echo "++ Extra files: $extra_files" - echo "++ Plumed needs: $plumed_needs" +#if these works, there should not be reason to use config for the settings anymore +#but only for the functions plumed_regtest_after and plumed_regtest_before +cat < Date: Mon, 28 Aug 2023 10:46:49 +0200 Subject: [PATCH 150/182] change in some naming --- regtest/basic/CMakeLists.txt | 9 +-------- regtest/scripts/run_ctest | 5 ++--- regtest/testIntegrity/CMakeLists.txt | 2 +- 3 files changed, 4 insertions(+), 12 deletions(-) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index c8c0391ccb..d076316939 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -1,6 +1,6 @@ enable_testing() -project(Basic) +project(regtest-basic) set(TEST_DIR "basic") FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) FOREACH(child ${children}) @@ -8,10 +8,3 @@ FOREACH(child ${children}) add_subdirectory(${child}) ENDIF() ENDFOREACH() -#add_subdirectory(rt-chdir) -# add_subdirectory(rt-fix-226) -# add_subdirectory(rt15) -# add_subdirectory(rt19) -# add_subdirectory(rt40) -# add_subdirectory(rt40-mpi) -# add_subdirectory(rt42) \ No newline at end of file diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 9cba9272ad..1c857a5638 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -402,12 +402,10 @@ set -o pipefail esac done -#if these works, there should not be reason to use config for the settings anymore -#but only for the functions plumed_regtest_after and plumed_regtest_before cat < Date: Mon, 28 Aug 2023 11:39:50 +0200 Subject: [PATCH 151/182] Squashed commit of the following: commit 695ec1c73a7bdd51b75f46e0c0f951e82c58056f Author: Daniele Rapetti Date: Mon Aug 28 11:37:58 2023 +0200 added the main dirs for the tests commit 93cabc52cea99f7493a92c825440324a1104042a Author: Daniele Rapetti Date: Mon Aug 28 10:47:58 2023 +0200 added all tests to the ctest interface --- regtest/CMakeLists.txt | 10 +- regtest/adjmat/CMakeLists.txt | 11 ++ regtest/adjmat/rt-dfg-wcsurf/CMakeLists.txt | 11 ++ regtest/adjmat/rt-dfg1/CMakeLists.txt | 13 ++ regtest/adjmat/rt-dfg2/CMakeLists.txt | 13 ++ regtest/adjmat/rt-dfg3/CMakeLists.txt | 11 ++ regtest/adjmat/rt-hbond/CMakeLists.txt | 11 ++ regtest/adjmat/rt-sprint/CMakeLists.txt | 11 ++ regtest/adjmat/rt-sums/CMakeLists.txt | 13 ++ .../adjmat/rt-topolog-deriv/CMakeLists.txt | 13 ++ .../rt-topology-derivatives/CMakeLists.txt | 13 ++ regtest/adjmat/rt-topology/CMakeLists.txt | 13 ++ regtest/analysis/CMakeLists.txt | 11 ++ regtest/analysis/rt-average/CMakeLists.txt | 8 ++ .../analysis/rt-calc-dissims/CMakeLists.txt | 9 ++ .../analysis/rt-calc-dissims2/CMakeLists.txt | 11 ++ regtest/analysis/rt-commit-1/CMakeLists.txt | 9 ++ regtest/analysis/rt-commit-2/CMakeLists.txt | 9 ++ regtest/analysis/rt-cube/CMakeLists.txt | 9 ++ .../analysis/rt-fes-periodic/CMakeLists.txt | 9 ++ regtest/analysis/rt-fftw/CMakeLists.txt | 11 ++ regtest/analysis/rt-histo-read/CMakeLists.txt | 9 ++ regtest/analysis/rt-histo/CMakeLists.txt | 9 ++ regtest/analysis/rt-integral/CMakeLists.txt | 9 ++ .../analysis/rt-read-dissims/CMakeLists.txt | 9 ++ .../analysis/rt-read-dissims2/CMakeLists.txt | 9 ++ .../analysis/rt-reselect-land/CMakeLists.txt | 11 ++ .../rt-reweight-temp-press/CMakeLists.txt | 11 ++ .../analysis/rt-store-print/CMakeLists.txt | 9 ++ .../rt-uweights-integral/CMakeLists.txt | 9 ++ .../rt-weights-integral/CMakeLists.txt | 9 ++ regtest/analysis/rt-wham/CMakeLists.txt | 10 ++ regtest/analysis/rt0/CMakeLists.txt | 9 ++ regtest/annfunc/CMakeLists.txt | 11 ++ regtest/annfunc/rt-test/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 12 ++ .../annfunc/rt-test_derivative/CMakeLists.txt | 12 ++ regtest/basic/CMakeLists.txt | 3 +- regtest/core/CMakeLists.txt | 11 ++ regtest/core/rt-make-value/CMakeLists.txt | 6 + regtest/crystallization/CMakeLists.txt | 11 ++ .../rt-average-vec/CMakeLists.txt | 11 ++ .../rt-averaged-q6-lowmem/CMakeLists.txt | 11 ++ .../rt-averaged-q6-spAspB/CMakeLists.txt | 11 ++ .../rt-averaged-q6/CMakeLists.txt | 11 ++ .../rt-dumpmulti/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../rt-env-sim-bcc/CMakeLists.txt | 11 ++ .../rt-env-sim-custom-1env/CMakeLists.txt | 11 ++ .../rt-env-sim-custom-multienv/CMakeLists.txt | 11 ++ .../rt-env-sim-deriv-multienv/CMakeLists.txt | 11 ++ .../rt-env-sim-deriv/CMakeLists.txt | 11 ++ .../rt-env-sim-diamond/CMakeLists.txt | 11 ++ .../rt-env-sim-fcc/CMakeLists.txt | 11 ++ .../rt-env-sim-hcp/CMakeLists.txt | 11 ++ .../rt-fibonacci-neighbors/CMakeLists.txt | 11 ++ .../crystallization/rt-grad/CMakeLists.txt | 11 ++ .../rt-histogram/CMakeLists.txt | 11 ++ .../rt-nbonds-q6-lowmem/CMakeLists.txt | 11 ++ .../rt-nbonds-q6/CMakeLists.txt | 11 ++ .../rt-q6-lowmem/CMakeLists.txt | 11 ++ .../rt-q6-lq6-around/CMakeLists.txt | 11 ++ .../rt-q6-subset/CMakeLists.txt | 11 ++ regtest/crystallization/rt-q6/CMakeLists.txt | 11 ++ .../rt-sean-marks/CMakeLists.txt | 10 ++ .../rt-simplecubic/CMakeLists.txt | 11 ++ .../crystallization/rt-smac/CMakeLists.txt | 11 ++ .../rt-spherical-integral/CMakeLists.txt | 11 ++ .../crystallization/rt-splane/CMakeLists.txt | 11 ++ .../crystallization/rt-urea/CMakeLists.txt | 11 ++ .../crystallization/rt-volume/CMakeLists.txt | 11 ++ .../rt-wcsurface/CMakeLists.txt | 11 ++ .../rt-wcsurface2/CMakeLists.txt | 11 ++ regtest/dimred/CMakeLists.txt | 11 ++ regtest/dimred/rt-mds/CMakeLists.txt | 8 ++ regtest/dimred/rt-mds2/CMakeLists.txt | 8 ++ regtest/dimred/rt-pca-2/CMakeLists.txt | 10 ++ regtest/dimred/rt-pca-osample/CMakeLists.txt | 10 ++ regtest/dimred/rt-pca/CMakeLists.txt | 10 ++ regtest/dimred/rt-smap-osample/CMakeLists.txt | 11 ++ .../dimred/rt-smap-pointwise/CMakeLists.txt | 11 ++ regtest/dimred/rt-smap-read/CMakeLists.txt | 11 ++ regtest/dimred/rt-smap-smacof/CMakeLists.txt | 11 ++ regtest/dimred/rt-smap1/CMakeLists.txt | 11 ++ regtest/dimred/rt-store-histo/CMakeLists.txt | 11 ++ regtest/drr/CMakeLists.txt | 11 ++ regtest/drr/rt-divergence/CMakeLists.txt | 12 ++ regtest/drr/rt-eabf-zgrid/CMakeLists.txt | 12 ++ regtest/drr/rt-eabf/CMakeLists.txt | 12 ++ regtest/drr/rt-egabf/CMakeLists.txt | 12 ++ regtest/drr/rt-extract/CMakeLists.txt | 12 ++ regtest/drr/rt-extract2dpbc/CMakeLists.txt | 12 ++ .../rt-merge-different-dirs/CMakeLists.txt | 12 ++ regtest/drr/rt-merge/CMakeLists.txt | 12 ++ .../drr/rt-mergehistoryfiles/CMakeLists.txt | 14 ++ regtest/drr/rt-multirep/CMakeLists.txt | 14 ++ regtest/drr/rt-noczar/CMakeLists.txt | 14 ++ regtest/drr/rt-pmf1d/CMakeLists.txt | 14 ++ regtest/drr/rt-reflectingwall/CMakeLists.txt | 12 ++ regtest/drr/rt-restart/CMakeLists.txt | 12 ++ regtest/eds/CMakeLists.txt | 11 ++ regtest/eds/rt-eds-adaptive/CMakeLists.txt | 13 ++ .../eds/rt-eds-append-restart/CMakeLists.txt | 13 ++ regtest/eds/rt-eds-covar/CMakeLists.txt | 13 ++ .../eds/rt-eds-dynamic-center/CMakeLists.txt | 13 ++ regtest/eds/rt-eds-lm/CMakeLists.txt | 13 ++ regtest/eds/rt-eds-ramp/CMakeLists.txt | 13 ++ .../eds/rt-eds-read-restart/CMakeLists.txt | 13 ++ regtest/eds/rt-eds-weights/CMakeLists.txt | 13 ++ regtest/funnel/CMakeLists.txt | 11 ++ regtest/funnel/rt-fps/CMakeLists.txt | 13 ++ .../funnel/rt-funnel-mwalkers/CMakeLists.txt | 12 ++ regtest/funnel/rt-funnel/CMakeLists.txt | 12 ++ regtest/funnel/rt-sphere/CMakeLists.txt | 12 ++ regtest/isdb/CMakeLists.txt | 11 ++ regtest/isdb/rt-bayesgje-2/CMakeLists.txt | 10 ++ regtest/isdb/rt-bayesgje/CMakeLists.txt | 10 ++ regtest/isdb/rt-bayesspe/CMakeLists.txt | 10 ++ regtest/isdb/rt-caliber/CMakeLists.txt | 10 ++ regtest/isdb/rt-cs2backbone-mi/CMakeLists.txt | 12 ++ .../isdb/rt-cs2backbone-mpi/CMakeLists.txt | 12 ++ regtest/isdb/rt-cs2backbone/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-gauss-mpi/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-gauss/CMakeLists.txt | 10 ++ .../isdb/rt-emmi-marginal-mpi/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-marginal/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-metad-mpi/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-out-mpi/CMakeLists.txt | 10 ++ regtest/isdb/rt-emmi-out/CMakeLists.txt | 10 ++ regtest/isdb/rt-fret/CMakeLists.txt | 12 ++ regtest/isdb/rt-jcouplings-mi/CMakeLists.txt | 11 ++ regtest/isdb/rt-jcouplings/CMakeLists.txt | 11 ++ regtest/isdb/rt-noe-mi/CMakeLists.txt | 8 ++ regtest/isdb/rt-noe-mpi/CMakeLists.txt | 12 ++ regtest/isdb/rt-noe/CMakeLists.txt | 8 ++ regtest/isdb/rt-pre-mi/CMakeLists.txt | 8 ++ regtest/isdb/rt-pre/CMakeLists.txt | 8 ++ regtest/isdb/rt-rdc-gsl/CMakeLists.txt | 10 ++ regtest/isdb/rt-rdc-mi/CMakeLists.txt | 10 ++ regtest/isdb/rt-rdc-mpi/CMakeLists.txt | 10 ++ regtest/isdb/rt-rdc/CMakeLists.txt | 8 ++ regtest/isdb/rt-saxs-2/CMakeLists.txt | 10 ++ regtest/isdb/rt-saxs-gpu/CMakeLists.txt | 13 ++ regtest/isdb/rt-saxs-mi/CMakeLists.txt | 10 ++ regtest/isdb/rt-saxs/CMakeLists.txt | 10 ++ regtest/isdb/rt-sel/CMakeLists.txt | 10 ++ regtest/logmfd/CMakeLists.txt | 11 ++ regtest/logmfd/rt-logmfd-nve/CMakeLists.txt | 17 +++ regtest/logmfd/rt-logmfd-nvt/CMakeLists.txt | 16 +++ regtest/logmfd/rt-logmfd-vs/CMakeLists.txt | 17 +++ regtest/manyrestraints/CMakeLists.txt | 11 ++ regtest/manyrestraints/rt53/CMakeLists.txt | 13 ++ regtest/mapping/CMakeLists.txt | 11 ++ regtest/mapping/rt-adapt/CMakeLists.txt | 23 ++++ regtest/mapping/rt-adapt/plumed_custom_skip | 11 ++ regtest/mapping/rt-pathtools-1/CMakeLists.txt | 8 ++ regtest/mapping/rt-pathtools-2/CMakeLists.txt | 8 ++ regtest/mapping/rt-pathtools-3/CMakeLists.txt | 8 ++ regtest/mapping/rt-pathtools-4/CMakeLists.txt | 8 ++ regtest/mapping/rt-pca-multi/CMakeLists.txt | 8 ++ regtest/mapping/rt-pca/CMakeLists.txt | 8 ++ regtest/mapping/rt-tpath/CMakeLists.txt | 10 ++ regtest/mapping/rt39-mpi/CMakeLists.txt | 12 ++ regtest/mapping/rt39/CMakeLists.txt | 10 ++ regtest/mapping/rt40-mpi/CMakeLists.txt | 12 ++ regtest/mapping/rt40/CMakeLists.txt | 10 ++ regtest/maze/CMakeLists.txt | 11 ++ regtest/maze/rt-bias/CMakeLists.txt | 13 ++ regtest/maze/rt-loss/CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../rt-opt-memetic-sampling/CMakeLists.txt | 13 ++ .../rt-opt-random-acceleration/CMakeLists.txt | 13 ++ .../maze/rt-opt-random-walk/CMakeLists.txt | 13 ++ .../rt-opt-simulated-annealing/CMakeLists.txt | 13 ++ regtest/maze/rt-opt-steered-md/CMakeLists.txt | 13 ++ regtest/membranefusion/CMakeLists.txt | 11 ++ .../rt-fusionporeexpansionp/CMakeLists.txt | 11 ++ .../rt-fusionporenucleationp/CMakeLists.txt | 11 ++ .../rt-memfusionp/CMakeLists.txt | 11 ++ regtest/multicolvar/CMakeLists.txt | 11 ++ .../multicolvar/rt-axis-angles/CMakeLists.txt | 11 ++ regtest/multicolvar/rt-cavity/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-center/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-center2/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-combine/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../rt-coordination-powers/CMakeLists.txt | 11 ++ .../multicolvar/rt-cylinder/CMakeLists.txt | 9 ++ .../rt-dens-average/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-dens/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-dihcor/CMakeLists.txt | 11 ++ .../rt-dist-contour/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-filters/CMakeLists.txt | 11 ++ .../multicolvar/rt-histogram/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-link/CMakeLists.txt | 6 + regtest/multicolvar/rt-numder/CMakeLists.txt | 9 ++ regtest/multicolvar/rt-product/CMakeLists.txt | 11 ++ .../multicolvar/rt-two-filter/CMakeLists.txt | 9 ++ .../multicolvar/rt-waterbridge/CMakeLists.txt | 11 ++ .../rt-waterbridge2/CMakeLists.txt | 11 ++ .../rt-waterbridge3/CMakeLists.txt | 9 ++ regtest/multicolvar/rt15/CMakeLists.txt | 11 ++ regtest/multicolvar/rt19-mpi/CMakeLists.txt | 13 ++ regtest/multicolvar/rt19/CMakeLists.txt | 11 ++ regtest/multicolvar/rt20-mpi/CMakeLists.txt | 13 ++ regtest/multicolvar/rt20/CMakeLists.txt | 11 ++ regtest/multicolvar/rt21/CMakeLists.txt | 11 ++ regtest/multicolvar/rt22/CMakeLists.txt | 9 ++ regtest/multicolvar/rt23/CMakeLists.txt | 9 ++ .../multicolvar/rt24-lowmem/CMakeLists.txt | 11 ++ regtest/multicolvar/rt24/CMakeLists.txt | 11 ++ regtest/multicolvar/rt25/CMakeLists.txt | 11 ++ regtest/multicolvar/rt45/CMakeLists.txt | 11 ++ regtest/opes/CMakeLists.txt | 11 ++ .../opes/rt-ecv_custom-restart/CMakeLists.txt | 10 ++ regtest/opes/rt-ecv_custom/CMakeLists.txt | 10 ++ regtest/opes/rt-ecv_linear-bis/CMakeLists.txt | 10 ++ .../opes/rt-ecv_linear-restart/CMakeLists.txt | 10 ++ .../opes/rt-ecv_linear-tris/CMakeLists.txt | 10 ++ regtest/opes/rt-ecv_linear/CMakeLists.txt | 10 ++ .../rt-ecv_multithermal-bis/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 10 ++ .../rt-ecv_multithermal-tris/CMakeLists.txt | 10 ++ .../opes/rt-ecv_multithermal/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 12 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../opes/rt-ecv_umbrellas_file/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../opes/rt-ecv_umbrellas_line/CMakeLists.txt | 10 ++ .../opes/rt-opes_expanded-bis/CMakeLists.txt | 10 ++ .../opes/rt-opes_expanded-init/CMakeLists.txt | 10 ++ .../opes/rt-opes_expanded-mw/CMakeLists.txt | 12 ++ .../rt-opes_expanded-restart/CMakeLists.txt | 12 ++ regtest/opes/rt-opes_expanded/CMakeLists.txt | 12 ++ regtest/opes/rt-opes_metad-bis/CMakeLists.txt | 12 ++ .../rt-opes_metad-excluded/CMakeLists.txt | 10 ++ .../opes/rt-opes_metad-extra/CMakeLists.txt | 10 ++ .../opes/rt-opes_metad-mw-bis/CMakeLists.txt | 12 ++ .../rt-opes_metad-mw-restart/CMakeLists.txt | 12 ++ regtest/opes/rt-opes_metad-mw/CMakeLists.txt | 12 ++ .../opes/rt-opes_metad-restart/CMakeLists.txt | 10 ++ .../opes/rt-opes_metad-target/CMakeLists.txt | 10 ++ regtest/opes/rt-opes_metad/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 12 ++ .../rt-opes_metad_explore-mw/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 12 ++ .../opes/rt-opes_metad_explore/CMakeLists.txt | 10 ++ regtest/pamm/CMakeLists.txt | 11 ++ regtest/pamm/rt-hbpamm/CMakeLists.txt | 11 ++ regtest/pamm/rt-pamm-aperiodic/CMakeLists.txt | 11 ++ regtest/pamm/rt-pamm-periodic/CMakeLists.txt | 11 ++ regtest/python/CMakeLists.txt | 11 ++ regtest/python/rt-protein/CMakeLists.txt | 13 ++ regtest/pytorch/CMakeLists.txt | 11 ++ .../pytorch/rt-pytorch_model/CMakeLists.txt | 18 +++ .../rt-pytorch_model_2d/CMakeLists.txt | 18 +++ .../CMakeLists.txt | 18 +++ .../rt-pytorch_model_script/CMakeLists.txt | 18 +++ regtest/s2cm/CMakeLists.txt | 11 ++ .../s2cm/rt-s2contactmodel-mpi/CMakeLists.txt | 13 ++ .../rt-s2contactmodel-shift/CMakeLists.txt | 11 ++ regtest/s2cm/rt-s2contactmodel/CMakeLists.txt | 11 ++ regtest/sasa/CMakeLists.txt | 11 ++ regtest/sasa/rt-sasa-LCPO/CMakeLists.txt | 10 ++ regtest/sasa/rt-sasa-hasel/CMakeLists.txt | 10 ++ regtest/scripts/run_ctest | 3 +- regtest/secondarystructure/CMakeLists.txt | 11 ++ .../secondarystructure/rt32/CMakeLists.txt | 8 ++ .../rt33-mpi/CMakeLists.txt | 10 ++ .../secondarystructure/rt33/CMakeLists.txt | 8 ++ regtest/testConverter.sh | 122 +++++++++--------- regtest/testIntegrity/CMakeLists.txt | 4 +- regtest/tools/CMakeLists.txt | 11 ++ regtest/tools/rt-make-angle/CMakeLists.txt | 6 + regtest/tools/rt-make-grid/CMakeLists.txt | 6 + regtest/tools/rt-make-h36/CMakeLists.txt | 6 + .../rt-make-lattice-reduction/CMakeLists.txt | 6 + regtest/tools/rt-make-random/CMakeLists.txt | 6 + regtest/ves/CMakeLists.txt | 11 ++ .../ves/rt-VesDeltaF-mwalkers/CMakeLists.txt | 12 ++ regtest/ves/rt-VesDeltaF/CMakeLists.txt | 12 ++ regtest/ves/rt-bf-chebyshev/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-combined/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-cosine/CMakeLists.txt | 11 ++ .../ves/rt-bf-custom-legendre/CMakeLists.txt | 11 ++ .../ves/rt-bf-custom-transform/CMakeLists.txt | 10 ++ regtest/ves/rt-bf-custom/CMakeLists.txt | 10 ++ regtest/ves/rt-bf-fourier/CMakeLists.txt | 11 ++ .../rt-bf-gaussians-periodic/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-gaussians/CMakeLists.txt | 11 ++ .../ves/rt-bf-legendre-scaled/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-legendre/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-powers/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-sine/CMakeLists.txt | 11 ++ .../ves/rt-bf-splines-periodic/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-splines/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-wavelets-db/CMakeLists.txt | 11 ++ regtest/ves/rt-bf-wavelets-sym/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 10 ++ .../ves/rt-le-1d-biascutoff/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../rt-le-1d-custom-fes-1-beta/CMakeLists.txt | 10 ++ .../rt-le-1d-custom-fes-1-kBT/CMakeLists.txt | 10 ++ .../ves/rt-le-1d-custom-fes-2/CMakeLists.txt | 10 ++ regtest/ves/rt-le-1d-gaussian/CMakeLists.txt | 10 ++ .../rt-le-1d-initial-coeffs-2/CMakeLists.txt | 10 ++ .../rt-le-1d-initial-coeffs/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../rt-le-1d-multibias-restart/CMakeLists.txt | 10 ++ regtest/ves/rt-le-1d-multibias/CMakeLists.txt | 10 ++ .../ves/rt-le-1d-mwalkers-off/CMakeLists.txt | 12 ++ .../rt-le-1d-mwalkers-restart/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 12 ++ regtest/ves/rt-le-1d-mwalkers/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 10 ++ regtest/ves/rt-le-1d-outside/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../ves/rt-le-1d-static-bias/CMakeLists.txt | 10 ++ regtest/ves/rt-le-1d-uniform-2/CMakeLists.txt | 10 ++ .../rt-le-1d-uniform-restart/CMakeLists.txt | 10 ++ regtest/ves/rt-le-1d-uniform/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../rt-le-1d-welltempered-mpi/CMakeLists.txt | 12 ++ .../CMakeLists.txt | 12 ++ .../CMakeLists.txt | 10 ++ .../ves/rt-le-1d-welltempered/CMakeLists.txt | 10 ++ regtest/ves/rt-le-2d-fesproj/CMakeLists.txt | 10 ++ regtest/ves/rt-le-2d-gaussian/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../rt-le-2d-outside-mwalkers/CMakeLists.txt | 12 ++ regtest/ves/rt-le-2d-outside/CMakeLists.txt | 10 ++ regtest/ves/rt-le-2d-uniform-2/CMakeLists.txt | 10 ++ regtest/ves/rt-le-2d-uniform/CMakeLists.txt | 10 ++ .../rt-le-2d-welltempered-mpi/CMakeLists.txt | 12 ++ .../ves/rt-le-2d-welltempered/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 11 ++ .../ves/rt-md_le-1d-fourier/CMakeLists.txt | 11 ++ .../rt-md_le-1d-mpi-2-replicas/CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 13 ++ regtest/ves/rt-md_le-1d-mpi/CMakeLists.txt | 13 ++ regtest/ves/rt-md_le-1d/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../CMakeLists.txt | 13 ++ .../CMakeLists.txt | 11 ++ .../rt-md_le-2d-wolfe-quapp/CMakeLists.txt | 11 ++ .../ves/rt-opt-adam-amsgrad/CMakeLists.txt | 10 ++ regtest/ves/rt-opt-adam/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ .../ves/rt-opt-averaged-sgd/CMakeLists.txt | 10 ++ regtest/ves/rt-opt-dummy/CMakeLists.txt | 10 ++ .../rt-opt-robbinsmonro-sqd/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ regtest/ves/rt-output-fes-1d/CMakeLists.txt | 10 ++ .../CMakeLists.txt | 10 ++ regtest/ves/rt-td-chi-squared/CMakeLists.txt | 11 ++ regtest/ves/rt-td-chi/CMakeLists.txt | 11 ++ regtest/ves/rt-td-custom/CMakeLists.txt | 11 ++ regtest/ves/rt-td-exponential/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../rt-td-force-normalization/CMakeLists.txt | 11 ++ regtest/ves/rt-td-gaussian/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../rt-td-generalized-normal/CMakeLists.txt | 11 ++ regtest/ves/rt-td-grid/CMakeLists.txt | 11 ++ .../rt-td-linearcombination/CMakeLists.txt | 11 ++ regtest/ves/rt-td-modifiers/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../ves/rt-td-multicanonical/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ .../rt-td-productcombination/CMakeLists.txt | 11 ++ .../CMakeLists.txt | 11 ++ regtest/ves/rt-td-productdist/CMakeLists.txt | 11 ++ .../ves/rt-td-shift-to-zero/CMakeLists.txt | 11 ++ regtest/ves/rt-td-uniform/CMakeLists.txt | 11 ++ regtest/ves/rt-td-vonmises/CMakeLists.txt | 11 ++ regtest/ves/rt-waveletgrid/CMakeLists.txt | 11 ++ 403 files changed, 4396 insertions(+), 67 deletions(-) create mode 100644 regtest/adjmat/CMakeLists.txt create mode 100644 regtest/adjmat/rt-dfg-wcsurf/CMakeLists.txt create mode 100644 regtest/adjmat/rt-dfg1/CMakeLists.txt create mode 100644 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regtest/tools/rt-make-random/CMakeLists.txt create mode 100644 regtest/ves/CMakeLists.txt create mode 100644 regtest/ves/rt-VesDeltaF-mwalkers/CMakeLists.txt create mode 100644 regtest/ves/rt-VesDeltaF/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-chebyshev/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-combined/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-cosine/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-custom-legendre/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-custom-transform/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-custom/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-fourier/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-gaussians-periodic/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-gaussians/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-legendre-scaled/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-legendre/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-powers/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-sine/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-splines-periodic/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-splines/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-wavelets-db/CMakeLists.txt create mode 100644 regtest/ves/rt-bf-wavelets-sym/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-biascutoff-restart/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-biascutoff/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-chebyshev-welltempered/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-custom-fes-1-beta/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-custom-fes-1-kBT/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-custom-fes-2/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-gaussian/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-initial-coeffs-2/CMakeLists.txt create mode 100644 regtest/ves/rt-le-1d-initial-coeffs/CMakeLists.txt create mode 100644 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regtest/ves/rt-md_le-1d-fourier/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-2-replicas/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-frictions/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-inputcoeffs/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-prefactors/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-seeds/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-temps/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi-5-replicas-diff-asymmetric-potentials/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d-mpi/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-1d/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-2d-fourier-aladipep/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-2d-gen-template-coeffs-file/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-2d-wolfe-quapp-mpi-4-replicas/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-2d-wolfe-quapp-rotated/CMakeLists.txt create mode 100644 regtest/ves/rt-md_le-2d-wolfe-quapp/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-adam-amsgrad/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-adam/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-maskfile/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-averaged-sgd/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-dummy/CMakeLists.txt create mode 100644 regtest/ves/rt-opt-robbinsmonro-sqd/CMakeLists.txt create mode 100644 regtest/ves/rt-output-fes-1d-targetdist/CMakeLists.txt create mode 100644 regtest/ves/rt-output-fes-1d/CMakeLists.txt create mode 100644 regtest/ves/rt-output-fes-2d-targetdist/CMakeLists.txt create mode 100644 regtest/ves/rt-td-chi-squared/CMakeLists.txt create mode 100644 regtest/ves/rt-td-chi/CMakeLists.txt create mode 100644 regtest/ves/rt-td-custom/CMakeLists.txt create mode 100644 regtest/ves/rt-td-exponential/CMakeLists.txt create mode 100644 regtest/ves/rt-td-exponentially-modified-gaussian/CMakeLists.txt create mode 100644 regtest/ves/rt-td-force-normalization/CMakeLists.txt create mode 100644 regtest/ves/rt-td-gaussian/CMakeLists.txt create mode 100644 regtest/ves/rt-td-generalized-extreme-value/CMakeLists.txt create mode 100644 regtest/ves/rt-td-generalized-normal/CMakeLists.txt create mode 100644 regtest/ves/rt-td-grid/CMakeLists.txt create mode 100644 regtest/ves/rt-td-linearcombination/CMakeLists.txt create mode 100644 regtest/ves/rt-td-modifiers/CMakeLists.txt create mode 100644 regtest/ves/rt-td-multicanonical-withcv/CMakeLists.txt create mode 100644 regtest/ves/rt-td-multicanonical/CMakeLists.txt create mode 100644 regtest/ves/rt-td-multithermal-multibaric-withcv/CMakeLists.txt create mode 100644 regtest/ves/rt-td-multithermal-multibaric/CMakeLists.txt create mode 100644 regtest/ves/rt-td-productcombination/CMakeLists.txt create mode 100644 regtest/ves/rt-td-productdist+linearcombination/CMakeLists.txt create mode 100644 regtest/ves/rt-td-productdist/CMakeLists.txt create mode 100644 regtest/ves/rt-td-shift-to-zero/CMakeLists.txt create mode 100644 regtest/ves/rt-td-uniform/CMakeLists.txt create mode 100644 regtest/ves/rt-td-vonmises/CMakeLists.txt create mode 100644 regtest/ves/rt-waveletgrid/CMakeLists.txt diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 51ead6301a..8b00de585a 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -164,7 +164,7 @@ function(PLUMED_TEST test_name) WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) - message("Test ${testname}::adding test") + message("Adding test \"${testname}\"") LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR} ${type}) @@ -176,7 +176,13 @@ endfunction(PLUMED_TEST) #This directory ensures that the test procedure works as intended add_subdirectory(testIntegrity) -#standard tests +#basic test tests add_subdirectory(basic) +foreach(dir adjmat analysis annfunc core crystallization dimred drr + eds fisst funnel isdb logmfd manyrestraints mapping maze membranefusion + multicolvar opes pamm piv python pytorch s2cm sasa secondarystructure + ves) + add_subdirectory(${dir}) +endforeach(dir) diff --git a/regtest/adjmat/CMakeLists.txt b/regtest/adjmat/CMakeLists.txt new file mode 100644 index 0000000000..e63f605102 --- /dev/null +++ b/regtest/adjmat/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-adjmat) +set(TEST_DIR "adjmat") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/adjmat/rt-dfg-wcsurf/CMakeLists.txt b/regtest/adjmat/rt-dfg-wcsurf/CMakeLists.txt new file mode 100644 index 0000000000..4c04a720e1 --- /dev/null +++ b/regtest/adjmat/rt-dfg-wcsurf/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-dfg-wcsurf TYPE driver +ARGS "--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/adjmat/rt-dfg1/CMakeLists.txt b/regtest/adjmat/rt-dfg1/CMakeLists.txt new file mode 100644 index 0000000000..51d9f7fc98 --- /dev/null +++ b/regtest/adjmat/rt-dfg1/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-dfg1 TYPE driver +ARGS "--plumed plumed.dat --ixyz config.xyz" +MPIPROCS 4 +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz config.xyz" +]] ) diff --git a/regtest/adjmat/rt-dfg2/CMakeLists.txt b/regtest/adjmat/rt-dfg2/CMakeLists.txt new file mode 100644 index 0000000000..b1064d32ff --- /dev/null +++ b/regtest/adjmat/rt-dfg2/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-dfg2 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz --length-units A --box 28.66,28.66,28.66" +MPIPROCS 2 +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz --length-units A --box 28.66,28.66,28.66" +]] ) diff --git a/regtest/adjmat/rt-dfg3/CMakeLists.txt b/regtest/adjmat/rt-dfg3/CMakeLists.txt new file mode 100644 index 0000000000..af6acd8cb6 --- /dev/null +++ b/regtest/adjmat/rt-dfg3/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-dfg3 TYPE driver +ARGS "--plumed plumed.dat --ixyz config.xyz" +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz config.xyz" +]] ) diff --git a/regtest/adjmat/rt-hbond/CMakeLists.txt b/regtest/adjmat/rt-hbond/CMakeLists.txt new file mode 100644 index 0000000000..96016d1e41 --- /dev/null +++ b/regtest/adjmat/rt-hbond/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-hbond TYPE driver +ARGS "--plumed plumed.dat --ixyz water-box.xyz" +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz water-box.xyz" +]] ) diff --git a/regtest/adjmat/rt-sprint/CMakeLists.txt b/regtest/adjmat/rt-sprint/CMakeLists.txt new file mode 100644 index 0000000000..fd7772ec29 --- /dev/null +++ b/regtest/adjmat/rt-sprint/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-sprint TYPE driver +ARGS "--plumed plumed.dat --ixyz isomers.xyz" +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --ixyz isomers.xyz" +]] ) diff --git a/regtest/adjmat/rt-sums/CMakeLists.txt b/regtest/adjmat/rt-sums/CMakeLists.txt new file mode 100644 index 0000000000..8dd8159049 --- /dev/null +++ b/regtest/adjmat/rt-sums/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-sums TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES adjmat +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/adjmat/rt-topolog-deriv/CMakeLists.txt b/regtest/adjmat/rt-topolog-deriv/CMakeLists.txt new file mode 100644 index 0000000000..5b66de65d7 --- /dev/null +++ b/regtest/adjmat/rt-topolog-deriv/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-topolog-deriv TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +MODULES adjmat +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/adjmat/rt-topology-derivatives/CMakeLists.txt b/regtest/adjmat/rt-topology-derivatives/CMakeLists.txt new file mode 100644 index 0000000000..9bf8551988 --- /dev/null +++ b/regtest/adjmat/rt-topology-derivatives/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-topology-derivatives TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +MODULES adjmat +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=adjmat +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" # --debug-forces forces.num --dump-forces-fmt %8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/adjmat/rt-topology/CMakeLists.txt b/regtest/adjmat/rt-topology/CMakeLists.txt new file mode 100644 index 0000000000..537239f2ed --- /dev/null +++ b/regtest/adjmat/rt-topology/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-topology TYPE driver +ARGS " --plumed plumed.dat --ixyz frame_no_373.xyz --length-units 0.1" +MPIPROCS 4 +MODULES adjmat +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +plumed_modules=adjmat +# this is to test a different name +arg=" --plumed plumed.dat --ixyz frame_no_373.xyz --length-units 0.1" +]] ) diff --git a/regtest/analysis/CMakeLists.txt b/regtest/analysis/CMakeLists.txt new file mode 100644 index 0000000000..70d82a37ca --- /dev/null +++ b/regtest/analysis/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-analysis) +set(TEST_DIR "analysis") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/analysis/rt-average/CMakeLists.txt b/regtest/analysis/rt-average/CMakeLists.txt new file mode 100644 index 0000000000..cb0185eb2c --- /dev/null +++ b/regtest/analysis/rt-average/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-average TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/analysis/rt-calc-dissims/CMakeLists.txt b/regtest/analysis/rt-calc-dissims/CMakeLists.txt new file mode 100644 index 0000000000..83f7f025a5 --- /dev/null +++ b/regtest/analysis/rt-calc-dissims/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-calc-dissims TYPE driver +ARGS "--noatoms --plumed plumed.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--noatoms --plumed plumed.dat" + +]] ) diff --git a/regtest/analysis/rt-calc-dissims2/CMakeLists.txt b/regtest/analysis/rt-calc-dissims2/CMakeLists.txt new file mode 100644 index 0000000000..ab061b2e7e --- /dev/null +++ b/regtest/analysis/rt-calc-dissims2/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-calc-dissims2 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +EXTRAFILES ../rt-read-dissims2/traj.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +extra_files="../rt-read-dissims2/traj.xyz" +]] ) diff --git a/regtest/analysis/rt-commit-1/CMakeLists.txt b/regtest/analysis/rt-commit-1/CMakeLists.txt new file mode 100644 index 0000000000..271e31a510 --- /dev/null +++ b/regtest/analysis/rt-commit-1/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-commit-1 TYPE driver +ARGS "--plumed plumed.dat --ixyz ala12_trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz ala12_trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-commit-2/CMakeLists.txt b/regtest/analysis/rt-commit-2/CMakeLists.txt new file mode 100644 index 0000000000..ac22f2dd35 --- /dev/null +++ b/regtest/analysis/rt-commit-2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-commit-2 TYPE driver +ARGS "--plumed plumed.dat --ixyz ala12_trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz ala12_trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-cube/CMakeLists.txt b/regtest/analysis/rt-cube/CMakeLists.txt new file mode 100644 index 0000000000..7e35a986e1 --- /dev/null +++ b/regtest/analysis/rt-cube/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-cube TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-fes-periodic/CMakeLists.txt b/regtest/analysis/rt-fes-periodic/CMakeLists.txt new file mode 100644 index 0000000000..c1b25590fb --- /dev/null +++ b/regtest/analysis/rt-fes-periodic/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-fes-periodic TYPE driver +ARGS "--plumed plumed.dat --igro traj.gro" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro traj.gro" +]] ) diff --git a/regtest/analysis/rt-fftw/CMakeLists.txt b/regtest/analysis/rt-fftw/CMakeLists.txt new file mode 100644 index 0000000000..27c1fdfe60 --- /dev/null +++ b/regtest/analysis/rt-fftw/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-fftw TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +NEEDS fftw +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs="fftw" +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-histo-read/CMakeLists.txt b/regtest/analysis/rt-histo-read/CMakeLists.txt new file mode 100644 index 0000000000..5919126257 --- /dev/null +++ b/regtest/analysis/rt-histo-read/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-histo-read TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-histo/CMakeLists.txt b/regtest/analysis/rt-histo/CMakeLists.txt new file mode 100644 index 0000000000..0578942921 --- /dev/null +++ b/regtest/analysis/rt-histo/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-histo TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/analysis/rt-integral/CMakeLists.txt b/regtest/analysis/rt-integral/CMakeLists.txt new file mode 100644 index 0000000000..e119a3aee3 --- /dev/null +++ b/regtest/analysis/rt-integral/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-integral TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +]] ) diff --git a/regtest/analysis/rt-read-dissims/CMakeLists.txt b/regtest/analysis/rt-read-dissims/CMakeLists.txt new file mode 100644 index 0000000000..f4e6ffdb71 --- /dev/null +++ b/regtest/analysis/rt-read-dissims/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-read-dissims TYPE driver +ARGS "--noatoms --plumed plumed.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--noatoms --plumed plumed.dat" + +]] ) diff --git a/regtest/analysis/rt-read-dissims2/CMakeLists.txt b/regtest/analysis/rt-read-dissims2/CMakeLists.txt new file mode 100644 index 0000000000..a505abbf9a --- /dev/null +++ b/regtest/analysis/rt-read-dissims2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-read-dissims2 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/analysis/rt-reselect-land/CMakeLists.txt b/regtest/analysis/rt-reselect-land/CMakeLists.txt new file mode 100644 index 0000000000..cc0970edf0 --- /dev/null +++ b/regtest/analysis/rt-reselect-land/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-reselect-land TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +EXTRAFILES ../rt-read-dissims2/traj.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" +extra_files="../rt-read-dissims2/traj.xyz" +]] ) diff --git a/regtest/analysis/rt-reweight-temp-press/CMakeLists.txt b/regtest/analysis/rt-reweight-temp-press/CMakeLists.txt new file mode 100644 index 0000000000..61d5d2cd9e --- /dev/null +++ b/regtest/analysis/rt-reweight-temp-press/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-reweight-temp-press TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/analysis/rt-store-print/CMakeLists.txt b/regtest/analysis/rt-store-print/CMakeLists.txt new file mode 100644 index 0000000000..e17bf25041 --- /dev/null +++ b/regtest/analysis/rt-store-print/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-store-print TYPE driver +ARGS "--noatoms --plumed plumed.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--noatoms --plumed plumed.dat" + +]] ) diff --git a/regtest/analysis/rt-uweights-integral/CMakeLists.txt b/regtest/analysis/rt-uweights-integral/CMakeLists.txt new file mode 100644 index 0000000000..fbf0062bd8 --- /dev/null +++ b/regtest/analysis/rt-uweights-integral/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-uweights-integral TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +]] ) diff --git a/regtest/analysis/rt-weights-integral/CMakeLists.txt b/regtest/analysis/rt-weights-integral/CMakeLists.txt new file mode 100644 index 0000000000..694236ff50 --- /dev/null +++ b/regtest/analysis/rt-weights-integral/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-weights-integral TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +]] ) diff --git a/regtest/analysis/rt-wham/CMakeLists.txt b/regtest/analysis/rt-wham/CMakeLists.txt new file mode 100644 index 0000000000..b5b9d2cb42 --- /dev/null +++ b/regtest/analysis/rt-wham/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-wham TYPE driver +ARGS "--mf_xtc alltraj.xtc --multi 6" +MPIPROCS 6 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=6 +type=driver +arg="--mf_xtc alltraj.xtc --multi 6" +]] ) diff --git a/regtest/analysis/rt0/CMakeLists.txt b/regtest/analysis/rt0/CMakeLists.txt new file mode 100644 index 0000000000..117b8873f8 --- /dev/null +++ b/regtest/analysis/rt0/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt0 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/annfunc/CMakeLists.txt b/regtest/annfunc/CMakeLists.txt new file mode 100644 index 0000000000..30c26f1c5b --- /dev/null +++ b/regtest/annfunc/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-annfunc) +set(TEST_DIR "annfunc") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/annfunc/rt-test/CMakeLists.txt b/regtest/annfunc/rt-test/CMakeLists.txt new file mode 100644 index 0000000000..cef6787e62 --- /dev/null +++ b/regtest/annfunc/rt-test/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-test TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES annfunc +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=annfunc +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/annfunc/rt-test_circular_layer_and_derivative/CMakeLists.txt b/regtest/annfunc/rt-test_circular_layer_and_derivative/CMakeLists.txt new file mode 100644 index 0000000000..8952a70229 --- /dev/null +++ b/regtest/annfunc/rt-test_circular_layer_and_derivative/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-test_circular_layer_and_derivative TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES annfunc +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=annfunc +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/annfunc/rt-test_derivative/CMakeLists.txt b/regtest/annfunc/rt-test_derivative/CMakeLists.txt new file mode 100644 index 0000000000..ff07d380fb --- /dev/null +++ b/regtest/annfunc/rt-test_derivative/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-test_derivative TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES annfunc +EXTRAFILES ../../trajectories/diala_traj_nm.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=annfunc +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +extra_files="../../trajectories/diala_traj_nm.xyz" +]] ) diff --git a/regtest/basic/CMakeLists.txt b/regtest/basic/CMakeLists.txt index d076316939..dd1439737b 100644 --- a/regtest/basic/CMakeLists.txt +++ b/regtest/basic/CMakeLists.txt @@ -4,7 +4,8 @@ project(regtest-basic) set(TEST_DIR "basic") FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) FOREACH(child ${children}) - IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) add_subdirectory(${child}) ENDIF() ENDFOREACH() diff --git a/regtest/core/CMakeLists.txt b/regtest/core/CMakeLists.txt new file mode 100644 index 0000000000..89e22f80c9 --- /dev/null +++ b/regtest/core/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-core) +set(TEST_DIR "core") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/core/rt-make-value/CMakeLists.txt b/regtest/core/rt-make-value/CMakeLists.txt new file mode 100644 index 0000000000..51ecb597e7 --- /dev/null +++ b/regtest/core/rt-make-value/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-value TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/crystallization/CMakeLists.txt b/regtest/crystallization/CMakeLists.txt new file mode 100644 index 0000000000..dfdba206b5 --- /dev/null +++ b/regtest/crystallization/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-crystallization) +set(TEST_DIR "crystallization") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/crystallization/rt-average-vec/CMakeLists.txt b/regtest/crystallization/rt-average-vec/CMakeLists.txt new file mode 100644 index 0000000000..4167b71dd9 --- /dev/null +++ b/regtest/crystallization/rt-average-vec/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-average-vec TYPE driver +ARGS "--plumed plumed.dat --ixyz LJ75C_global-minima.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz LJ75C_global-minima.xyz" +]] ) diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/CMakeLists.txt b/regtest/crystallization/rt-averaged-q6-lowmem/CMakeLists.txt new file mode 100644 index 0000000000..7676de7ab0 --- /dev/null +++ b/regtest/crystallization/rt-averaged-q6-lowmem/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-averaged-q6-lowmem TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-averaged-q6-spAspB/CMakeLists.txt b/regtest/crystallization/rt-averaged-q6-spAspB/CMakeLists.txt new file mode 100644 index 0000000000..ef822674d8 --- /dev/null +++ b/regtest/crystallization/rt-averaged-q6-spAspB/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-averaged-q6-spAspB TYPE driver +ARGS "--plumed plumed.dat --ixyz traj_md-10.xyz --length-units A --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj_md-10.xyz --length-units A --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/crystallization/rt-averaged-q6/CMakeLists.txt b/regtest/crystallization/rt-averaged-q6/CMakeLists.txt new file mode 100644 index 0000000000..54eb0b60f2 --- /dev/null +++ b/regtest/crystallization/rt-averaged-q6/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-averaged-q6 TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-dumpmulti/CMakeLists.txt b/regtest/crystallization/rt-dumpmulti/CMakeLists.txt new file mode 100644 index 0000000000..289e3dec33 --- /dev/null +++ b/regtest/crystallization/rt-dumpmulti/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-dumpmulti TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-env-sim-atom-names-match/CMakeLists.txt b/regtest/crystallization/rt-env-sim-atom-names-match/CMakeLists.txt new file mode 100644 index 0000000000..3d3d5efa97 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-atom-names-match/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-atom-names-match TYPE driver +ARGS "--plumed plumed.dat --mf_pdb IceIh.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb IceIh.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-bcc/CMakeLists.txt b/regtest/crystallization/rt-env-sim-bcc/CMakeLists.txt new file mode 100644 index 0000000000..84065be9d0 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-bcc/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-bcc TYPE driver +ARGS "--plumed plumed.dat --mf_pdb bcc.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb bcc.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-custom-1env/CMakeLists.txt b/regtest/crystallization/rt-env-sim-custom-1env/CMakeLists.txt new file mode 100644 index 0000000000..94a7f1a1f1 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-custom-1env/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-custom-1env TYPE driver +ARGS "--plumed plumed.dat --mf_pdb IceIh.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb IceIh.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-custom-multienv/CMakeLists.txt b/regtest/crystallization/rt-env-sim-custom-multienv/CMakeLists.txt new file mode 100644 index 0000000000..ea9b251ab7 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-custom-multienv/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-custom-multienv TYPE driver +ARGS "--plumed plumed.dat --mf_pdb IceIh.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb IceIh.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-deriv-multienv/CMakeLists.txt b/regtest/crystallization/rt-env-sim-deriv-multienv/CMakeLists.txt new file mode 100644 index 0000000000..8367dfee39 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-deriv-multienv/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-deriv-multienv TYPE driver +ARGS "--plumed plumed.dat --mf_pdb IceIh.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb IceIh.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-deriv/CMakeLists.txt b/regtest/crystallization/rt-env-sim-deriv/CMakeLists.txt new file mode 100644 index 0000000000..9c2912afc0 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-deriv/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-deriv TYPE driver +ARGS "--plumed plumed.dat --mf_pdb bcc.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb bcc.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-diamond/CMakeLists.txt b/regtest/crystallization/rt-env-sim-diamond/CMakeLists.txt new file mode 100644 index 0000000000..124c39c853 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-diamond/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-diamond TYPE driver +ARGS "--plumed plumed.dat --mf_pdb diamond.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb diamond.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-fcc/CMakeLists.txt b/regtest/crystallization/rt-env-sim-fcc/CMakeLists.txt new file mode 100644 index 0000000000..7d82af149e --- /dev/null +++ b/regtest/crystallization/rt-env-sim-fcc/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-fcc TYPE driver +ARGS "--plumed plumed.dat --mf_pdb fcc.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb fcc.pdb" +]] ) diff --git a/regtest/crystallization/rt-env-sim-hcp/CMakeLists.txt b/regtest/crystallization/rt-env-sim-hcp/CMakeLists.txt new file mode 100644 index 0000000000..1da1f1f8f6 --- /dev/null +++ b/regtest/crystallization/rt-env-sim-hcp/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-env-sim-hcp TYPE driver +ARGS "--plumed plumed.dat --mf_pdb hcp.pdb" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb hcp.pdb" +]] ) diff --git a/regtest/crystallization/rt-fibonacci-neighbors/CMakeLists.txt b/regtest/crystallization/rt-fibonacci-neighbors/CMakeLists.txt new file mode 100644 index 0000000000..39bcc3176f --- /dev/null +++ b/regtest/crystallization/rt-fibonacci-neighbors/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-fibonacci-neighbors TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num" +]] ) diff --git a/regtest/crystallization/rt-grad/CMakeLists.txt b/regtest/crystallization/rt-grad/CMakeLists.txt new file mode 100644 index 0000000000..c539b35f02 --- /dev/null +++ b/regtest/crystallization/rt-grad/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-grad TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz LJ_VAP.xyz --box 7.73950,7.73950,7.73950 --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz LJ_VAP.xyz --box 7.73950,7.73950,7.73950 --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/crystallization/rt-histogram/CMakeLists.txt b/regtest/crystallization/rt-histogram/CMakeLists.txt new file mode 100644 index 0000000000..a35441c73f --- /dev/null +++ b/regtest/crystallization/rt-histogram/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-histogram TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/CMakeLists.txt b/regtest/crystallization/rt-nbonds-q6-lowmem/CMakeLists.txt new file mode 100644 index 0000000000..1c6cdaf2b8 --- /dev/null +++ b/regtest/crystallization/rt-nbonds-q6-lowmem/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-nbonds-q6-lowmem TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-nbonds-q6/CMakeLists.txt b/regtest/crystallization/rt-nbonds-q6/CMakeLists.txt new file mode 100644 index 0000000000..21b8f2be31 --- /dev/null +++ b/regtest/crystallization/rt-nbonds-q6/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-nbonds-q6 TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-q6-lowmem/CMakeLists.txt b/regtest/crystallization/rt-q6-lowmem/CMakeLists.txt new file mode 100644 index 0000000000..c1d9699b71 --- /dev/null +++ b/regtest/crystallization/rt-q6-lowmem/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-q6-lowmem TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-q6-lq6-around/CMakeLists.txt b/regtest/crystallization/rt-q6-lq6-around/CMakeLists.txt new file mode 100644 index 0000000000..813065b84e --- /dev/null +++ b/regtest/crystallization/rt-q6-lq6-around/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-q6-lq6-around TYPE driver +ARGS "--ixyz lq6_test.xyz --box 61.8440,71.5360,150.00000" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--ixyz lq6_test.xyz --box 61.8440,71.5360,150.00000" +]] ) diff --git a/regtest/crystallization/rt-q6-subset/CMakeLists.txt b/regtest/crystallization/rt-q6-subset/CMakeLists.txt new file mode 100644 index 0000000000..266e517460 --- /dev/null +++ b/regtest/crystallization/rt-q6-subset/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-q6-subset TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num" +]] ) diff --git a/regtest/crystallization/rt-q6/CMakeLists.txt b/regtest/crystallization/rt-q6/CMakeLists.txt new file mode 100644 index 0000000000..6832deba14 --- /dev/null +++ b/regtest/crystallization/rt-q6/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-q6 TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-sean-marks/CMakeLists.txt b/regtest/crystallization/rt-sean-marks/CMakeLists.txt new file mode 100644 index 0000000000..5cf61bcea1 --- /dev/null +++ b/regtest/crystallization/rt-sean-marks/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-sean-marks TYPE driver +ARGS "--timestep 0.002 --trajectory-stride 500 --dump-forces forces_bias_lambdav.out --mf_xtc some_frames.xtc --dump-forces-fmt %8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +arg="--timestep 0.002 --trajectory-stride 500 --dump-forces forces_bias_lambdav.out --mf_xtc some_frames.xtc --dump-forces-fmt %8.4f" +]] ) diff --git a/regtest/crystallization/rt-simplecubic/CMakeLists.txt b/regtest/crystallization/rt-simplecubic/CMakeLists.txt new file mode 100644 index 0000000000..dbe50d6476 --- /dev/null +++ b/regtest/crystallization/rt-simplecubic/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-simplecubic TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-smac/CMakeLists.txt b/regtest/crystallization/rt-smac/CMakeLists.txt new file mode 100644 index 0000000000..304453e04b --- /dev/null +++ b/regtest/crystallization/rt-smac/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smac TYPE driver +ARGS "--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0" +]] ) diff --git a/regtest/crystallization/rt-spherical-integral/CMakeLists.txt b/regtest/crystallization/rt-spherical-integral/CMakeLists.txt new file mode 100644 index 0000000000..571fd99cd0 --- /dev/null +++ b/regtest/crystallization/rt-spherical-integral/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-spherical-integral TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num" +]] ) diff --git a/regtest/crystallization/rt-splane/CMakeLists.txt b/regtest/crystallization/rt-splane/CMakeLists.txt new file mode 100644 index 0000000000..3dec0c8fa9 --- /dev/null +++ b/regtest/crystallization/rt-splane/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-splane TYPE driver +ARGS "--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0 --dump-forces=forces --dump-forces-fmt=%8.4f" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0 --dump-forces=forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/crystallization/rt-urea/CMakeLists.txt b/regtest/crystallization/rt-urea/CMakeLists.txt new file mode 100644 index 0000000000..5de06f0569 --- /dev/null +++ b/regtest/crystallization/rt-urea/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-urea TYPE driver +ARGS "--ixyz traj.xyz --box 26.699,26.717,28.643" +MODULES crystallization adjmat +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules="crystallization adjmat" +# this is to test a different name +arg="--ixyz traj.xyz --box 26.699,26.717,28.643" +]] ) diff --git a/regtest/crystallization/rt-volume/CMakeLists.txt b/regtest/crystallization/rt-volume/CMakeLists.txt new file mode 100644 index 0000000000..8a74c27122 --- /dev/null +++ b/regtest/crystallization/rt-volume/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-volume TYPE driver +ARGS "--plumed plumed.dat --ixyz 64.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz 64.xyz" +]] ) diff --git a/regtest/crystallization/rt-wcsurface/CMakeLists.txt b/regtest/crystallization/rt-wcsurface/CMakeLists.txt new file mode 100644 index 0000000000..f876668e2b --- /dev/null +++ b/regtest/crystallization/rt-wcsurface/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-wcsurface TYPE driver +ARGS "--plumed plumed.dat --ixyz traj-1frame.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj-1frame.xyz" +]] ) diff --git a/regtest/crystallization/rt-wcsurface2/CMakeLists.txt b/regtest/crystallization/rt-wcsurface2/CMakeLists.txt new file mode 100644 index 0000000000..fcd8ef6244 --- /dev/null +++ b/regtest/crystallization/rt-wcsurface2/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-wcsurface2 TYPE driver +ARGS "--plumed plumed.dat --ixyz traj-3frames.xyz" +MODULES crystallization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=crystallization +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj-3frames.xyz" +]] ) diff --git a/regtest/dimred/CMakeLists.txt b/regtest/dimred/CMakeLists.txt new file mode 100644 index 0000000000..28fe7ed563 --- /dev/null +++ b/regtest/dimred/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-dimred) +set(TEST_DIR "dimred") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/dimred/rt-mds/CMakeLists.txt b/regtest/dimred/rt-mds/CMakeLists.txt new file mode 100644 index 0000000000..e9fe108c3c --- /dev/null +++ b/regtest/dimred/rt-mds/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-mds TYPE simplemd +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd +plumed_modules=dimred +]] ) diff --git a/regtest/dimred/rt-mds2/CMakeLists.txt b/regtest/dimred/rt-mds2/CMakeLists.txt new file mode 100644 index 0000000000..b872690ba9 --- /dev/null +++ b/regtest/dimred/rt-mds2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-mds2 TYPE simplemd +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd +plumed_modules=dimred +]] ) diff --git a/regtest/dimred/rt-pca-2/CMakeLists.txt b/regtest/dimred/rt-pca-2/CMakeLists.txt new file mode 100644 index 0000000000..48ea96a00f --- /dev/null +++ b/regtest/dimred/rt-pca-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-pca-2 TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +]] ) diff --git a/regtest/dimred/rt-pca-osample/CMakeLists.txt b/regtest/dimred/rt-pca-osample/CMakeLists.txt new file mode 100644 index 0000000000..d0510c89dd --- /dev/null +++ b/regtest/dimred/rt-pca-osample/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-pca-osample TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +]] ) diff --git a/regtest/dimred/rt-pca/CMakeLists.txt b/regtest/dimred/rt-pca/CMakeLists.txt new file mode 100644 index 0000000000..1093dfced7 --- /dev/null +++ b/regtest/dimred/rt-pca/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-pca TYPE driver +ARGS "--plumed plumed.dat --ixyz diala_traj_nm.xyz" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +arg="--plumed plumed.dat --ixyz diala_traj_nm.xyz" +]] ) diff --git a/regtest/dimred/rt-smap-osample/CMakeLists.txt b/regtest/dimred/rt-smap-osample/CMakeLists.txt new file mode 100644 index 0000000000..ed537d14b8 --- /dev/null +++ b/regtest/dimred/rt-smap-osample/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smap-osample TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/dimred/rt-smap-pointwise/CMakeLists.txt b/regtest/dimred/rt-smap-pointwise/CMakeLists.txt new file mode 100644 index 0000000000..adf50d2f80 --- /dev/null +++ b/regtest/dimred/rt-smap-pointwise/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smap-pointwise TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/dimred/rt-smap-read/CMakeLists.txt b/regtest/dimred/rt-smap-read/CMakeLists.txt new file mode 100644 index 0000000000..e2013e8515 --- /dev/null +++ b/regtest/dimred/rt-smap-read/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smap-read TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/dimred/rt-smap-smacof/CMakeLists.txt b/regtest/dimred/rt-smap-smacof/CMakeLists.txt new file mode 100644 index 0000000000..2dd883c3c9 --- /dev/null +++ b/regtest/dimred/rt-smap-smacof/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smap-smacof TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/dimred/rt-smap1/CMakeLists.txt b/regtest/dimred/rt-smap1/CMakeLists.txt new file mode 100644 index 0000000000..4c15a38671 --- /dev/null +++ b/regtest/dimred/rt-smap1/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-smap1 TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/dimred/rt-store-histo/CMakeLists.txt b/regtest/dimred/rt-store-histo/CMakeLists.txt new file mode 100644 index 0000000000..5281b9d6d3 --- /dev/null +++ b/regtest/dimred/rt-store-histo/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-store-histo TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES dimred +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=dimred +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/drr/CMakeLists.txt b/regtest/drr/CMakeLists.txt new file mode 100644 index 0000000000..af7ee1b4bc --- /dev/null +++ b/regtest/drr/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-drr) +set(TEST_DIR "drr") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/drr/rt-divergence/CMakeLists.txt b/regtest/drr/rt-divergence/CMakeLists.txt new file mode 100644 index 0000000000..8761203ac5 --- /dev/null +++ b/regtest/drr/rt-divergence/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-divergence TYPE plumed +ARGS "drr_tool --divergence eabf2dpbc.drrstate" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +plumed_needs=boost_serialization +plumed_modules=drr +arg="drr_tool --divergence eabf2dpbc.drrstate" +]] ) diff --git a/regtest/drr/rt-eabf-zgrid/CMakeLists.txt b/regtest/drr/rt-eabf-zgrid/CMakeLists.txt new file mode 100644 index 0000000000..0a34b11577 --- /dev/null +++ b/regtest/drr/rt-eabf-zgrid/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-eabf-zgrid TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/drr/rt-eabf/CMakeLists.txt b/regtest/drr/rt-eabf/CMakeLists.txt new file mode 100644 index 0000000000..38737b8964 --- /dev/null +++ b/regtest/drr/rt-eabf/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-eabf TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/drr/rt-egabf/CMakeLists.txt b/regtest/drr/rt-egabf/CMakeLists.txt new file mode 100644 index 0000000000..55947e219d --- /dev/null +++ b/regtest/drr/rt-egabf/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-egabf TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/drr/rt-extract/CMakeLists.txt b/regtest/drr/rt-extract/CMakeLists.txt new file mode 100644 index 0000000000..a4845969cc --- /dev/null +++ b/regtest/drr/rt-extract/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-extract TYPE plumed +ARGS "drr_tool --extract test.drrstate -v" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +plumed_needs=boost_serialization +plumed_modules=drr +arg="drr_tool --extract test.drrstate -v" +]] ) diff --git a/regtest/drr/rt-extract2dpbc/CMakeLists.txt b/regtest/drr/rt-extract2dpbc/CMakeLists.txt new file mode 100644 index 0000000000..d2a489c4a0 --- /dev/null +++ b/regtest/drr/rt-extract2dpbc/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-extract2dpbc TYPE plumed +ARGS "drr_tool --extract eabf2dpbc.drrstate" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +plumed_needs=boost_serialization +plumed_modules=drr +arg="drr_tool --extract eabf2dpbc.drrstate" +]] ) diff --git a/regtest/drr/rt-merge-different-dirs/CMakeLists.txt b/regtest/drr/rt-merge-different-dirs/CMakeLists.txt new file mode 100644 index 0000000000..c8343dd2b8 --- /dev/null +++ b/regtest/drr/rt-merge-different-dirs/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-merge-different-dirs TYPE plumed +ARGS "drr_tool --merge ../dir1/eabf_win1.drrstate,../dir2/eabf_win2.drrstate --merge_output merged" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +plumed_needs=boost_serialization +plumed_modules=drr +arg="drr_tool --merge ../dir1/eabf_win1.drrstate,../dir2/eabf_win2.drrstate --merge_output merged" +]] ) diff --git a/regtest/drr/rt-merge/CMakeLists.txt b/regtest/drr/rt-merge/CMakeLists.txt new file mode 100644 index 0000000000..79e538c682 --- /dev/null +++ b/regtest/drr/rt-merge/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-merge TYPE plumed +ARGS "drr_tool --merge eabf_win1.drrstate,eabf_win2.drrstate" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +plumed_needs=boost_serialization +plumed_modules=drr +arg="drr_tool --merge eabf_win1.drrstate,eabf_win2.drrstate" +]] ) diff --git a/regtest/drr/rt-mergehistoryfiles/CMakeLists.txt b/regtest/drr/rt-mergehistoryfiles/CMakeLists.txt new file mode 100644 index 0000000000..829d28199f --- /dev/null +++ b/regtest/drr/rt-mergehistoryfiles/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(rt-mergehistoryfiles TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/drr/rt-multirep/CMakeLists.txt b/regtest/drr/rt-multirep/CMakeLists.txt new file mode 100644 index 0000000000..acc8c5d05d --- /dev/null +++ b/regtest/drr/rt-multirep/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(rt-multirep TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +MPIPROCS 2 +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +]] ) diff --git a/regtest/drr/rt-noczar/CMakeLists.txt b/regtest/drr/rt-noczar/CMakeLists.txt new file mode 100644 index 0000000000..01da1f6844 --- /dev/null +++ b/regtest/drr/rt-noczar/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(rt-noczar TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/drr/rt-pmf1d/CMakeLists.txt b/regtest/drr/rt-pmf1d/CMakeLists.txt new file mode 100644 index 0000000000..afe648163a --- /dev/null +++ b/regtest/drr/rt-pmf1d/CMakeLists.txt @@ -0,0 +1,14 @@ +PLUMED_TEST(rt-pmf1d TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/drr/rt-reflectingwall/CMakeLists.txt b/regtest/drr/rt-reflectingwall/CMakeLists.txt new file mode 100644 index 0000000000..55b9b573ce --- /dev/null +++ b/regtest/drr/rt-reflectingwall/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-reflectingwall TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/drr/rt-restart/CMakeLists.txt b/regtest/drr/rt-restart/CMakeLists.txt new file mode 100644 index 0000000000..1528c3abb4 --- /dev/null +++ b/regtest/drr/rt-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES drr +NEEDS boost_serialization +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs=boost_serialization +plumed_modules=drr +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/eds/CMakeLists.txt b/regtest/eds/CMakeLists.txt new file mode 100644 index 0000000000..94b2a44723 --- /dev/null +++ b/regtest/eds/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-eds) +set(TEST_DIR "eds") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/eds/rt-eds-adaptive/CMakeLists.txt b/regtest/eds/rt-eds-adaptive/CMakeLists.txt new file mode 100644 index 0000000000..2ee955fdab --- /dev/null +++ b/regtest/eds/rt-eds-adaptive/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-adaptive TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --trajectory-stride 1 --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-append-restart/CMakeLists.txt b/regtest/eds/rt-eds-append-restart/CMakeLists.txt new file mode 100644 index 0000000000..e02fab3aff --- /dev/null +++ b/regtest/eds/rt-eds-append-restart/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-append-restart TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-covar/CMakeLists.txt b/regtest/eds/rt-eds-covar/CMakeLists.txt new file mode 100644 index 0000000000..5d016d0366 --- /dev/null +++ b/regtest/eds/rt-eds-covar/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-covar TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-dynamic-center/CMakeLists.txt b/regtest/eds/rt-eds-dynamic-center/CMakeLists.txt new file mode 100644 index 0000000000..c4a1f21816 --- /dev/null +++ b/regtest/eds/rt-eds-dynamic-center/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-dynamic-center TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-lm/CMakeLists.txt b/regtest/eds/rt-eds-lm/CMakeLists.txt new file mode 100644 index 0000000000..dc8956ab98 --- /dev/null +++ b/regtest/eds/rt-eds-lm/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-lm TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-ramp/CMakeLists.txt b/regtest/eds/rt-eds-ramp/CMakeLists.txt new file mode 100644 index 0000000000..999b763d9d --- /dev/null +++ b/regtest/eds/rt-eds-ramp/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-ramp TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-read-restart/CMakeLists.txt b/regtest/eds/rt-eds-read-restart/CMakeLists.txt new file mode 100644 index 0000000000..58081b8918 --- /dev/null +++ b/regtest/eds/rt-eds-read-restart/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-read-restart TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/eds/rt-eds-weights/CMakeLists.txt b/regtest/eds/rt-eds-weights/CMakeLists.txt new file mode 100644 index 0000000000..30cfcc61db --- /dev/null +++ b/regtest/eds/rt-eds-weights/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-eds-weights TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +MODULES eds +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=eds +arg="--plumed plumed.dat --ixyz trajectory.xyz" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/funnel/CMakeLists.txt b/regtest/funnel/CMakeLists.txt new file mode 100644 index 0000000000..a829d81702 --- /dev/null +++ b/regtest/funnel/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-funnel) +set(TEST_DIR "funnel") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/funnel/rt-fps/CMakeLists.txt b/regtest/funnel/rt-fps/CMakeLists.txt new file mode 100644 index 0000000000..1cab73a78d --- /dev/null +++ b/regtest/funnel/rt-fps/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-fps TYPE driver +ARGS "--plumed plumed.dat --mf_trr small.trr --pdb start.pdb" +MPIPROCS 1 +MODULES funnel +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=1 +type=driver +plumed_modules=funnel +arg="--plumed plumed.dat --mf_trr small.trr --pdb start.pdb" + +]] ) diff --git a/regtest/funnel/rt-funnel-mwalkers/CMakeLists.txt b/regtest/funnel/rt-funnel-mwalkers/CMakeLists.txt new file mode 100644 index 0000000000..16b1e49581 --- /dev/null +++ b/regtest/funnel/rt-funnel-mwalkers/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-funnel-mwalkers TYPE driver +ARGS "--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --multi 2 --dump-forces forces --dump-forces-fmt=%10.4f" +MPIPROCS 2 +MODULES funnel +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=funnel +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --multi 2 --dump-forces forces --dump-forces-fmt=%10.4f" +]] ) diff --git a/regtest/funnel/rt-funnel/CMakeLists.txt b/regtest/funnel/rt-funnel/CMakeLists.txt new file mode 100644 index 0000000000..45a63765b4 --- /dev/null +++ b/regtest/funnel/rt-funnel/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-funnel TYPE driver +ARGS "--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --dump-forces forces --dump-forces-fmt=%10.4f" +MPIPROCS 1 +MODULES funnel +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=funnel +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --dump-forces forces --dump-forces-fmt=%10.4f" +]] ) diff --git a/regtest/funnel/rt-sphere/CMakeLists.txt b/regtest/funnel/rt-sphere/CMakeLists.txt new file mode 100644 index 0000000000..0d9ecae11d --- /dev/null +++ b/regtest/funnel/rt-sphere/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-sphere TYPE driver +ARGS "--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --dump-forces forces --dump-forces-fmt=%10.4f" +MPIPROCS 1 +MODULES funnel +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=funnel +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --mf_trr small.trr --pdb start.pdb --dump-forces forces --dump-forces-fmt=%10.4f" +]] ) diff --git a/regtest/isdb/CMakeLists.txt b/regtest/isdb/CMakeLists.txt new file mode 100644 index 0000000000..f9ec1d30bb --- /dev/null +++ b/regtest/isdb/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-isdb) +set(TEST_DIR "isdb") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/isdb/rt-bayesgje-2/CMakeLists.txt b/regtest/isdb/rt-bayesgje-2/CMakeLists.txt new file mode 100644 index 0000000000..540f4c358c --- /dev/null +++ b/regtest/isdb/rt-bayesgje-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-bayesgje-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +]] ) diff --git a/regtest/isdb/rt-bayesgje/CMakeLists.txt b/regtest/isdb/rt-bayesgje/CMakeLists.txt new file mode 100644 index 0000000000..a8184df244 --- /dev/null +++ b/regtest/isdb/rt-bayesgje/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-bayesgje TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +]] ) diff --git a/regtest/isdb/rt-bayesspe/CMakeLists.txt b/regtest/isdb/rt-bayesspe/CMakeLists.txt new file mode 100644 index 0000000000..dacd308fd4 --- /dev/null +++ b/regtest/isdb/rt-bayesspe/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-bayesspe TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +]] ) diff --git a/regtest/isdb/rt-caliber/CMakeLists.txt b/regtest/isdb/rt-caliber/CMakeLists.txt new file mode 100644 index 0000000000..68fd18218d --- /dev/null +++ b/regtest/isdb/rt-caliber/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-caliber TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --mf_xtc trajout.xtc --multi 4 --dump-forces allforce --dump-forces-fmt %.3f" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --mf_xtc trajout.xtc --multi 4 --dump-forces allforce --dump-forces-fmt %.3f" +]] ) diff --git a/regtest/isdb/rt-cs2backbone-mi/CMakeLists.txt b/regtest/isdb/rt-cs2backbone-mi/CMakeLists.txt new file mode 100644 index 0000000000..083b1c6407 --- /dev/null +++ b/regtest/isdb/rt-cs2backbone-mi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-cs2backbone-mi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces" +MPIPROCS 4 +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=cregex +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces" +]] ) diff --git a/regtest/isdb/rt-cs2backbone-mpi/CMakeLists.txt b/regtest/isdb/rt-cs2backbone-mpi/CMakeLists.txt new file mode 100644 index 0000000000..2b3f42bc87 --- /dev/null +++ b/regtest/isdb/rt-cs2backbone-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-cs2backbone-mpi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces" +MPIPROCS 4 +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=cregex +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces" +]] ) diff --git a/regtest/isdb/rt-cs2backbone/CMakeLists.txt b/regtest/isdb/rt-cs2backbone/CMakeLists.txt new file mode 100644 index 0000000000..27f178e271 --- /dev/null +++ b/regtest/isdb/rt-cs2backbone/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-cs2backbone TYPE driver +ARGS "--plumed plumed.dat --mf_pdb traj.pdb --dump-forces atom_forces" +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +arg="--plumed plumed.dat --mf_pdb traj.pdb --dump-forces atom_forces" +]] ) diff --git a/regtest/isdb/rt-emmi-gauss-mpi/CMakeLists.txt b/regtest/isdb/rt-emmi-gauss-mpi/CMakeLists.txt new file mode 100644 index 0000000000..291d2c1bcf --- /dev/null +++ b/regtest/isdb/rt-emmi-gauss-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-gauss-mpi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-emmi-gauss/CMakeLists.txt b/regtest/isdb/rt-emmi-gauss/CMakeLists.txt new file mode 100644 index 0000000000..4ceab35d26 --- /dev/null +++ b/regtest/isdb/rt-emmi-gauss/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-gauss TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 1 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-emmi-marginal-mpi/CMakeLists.txt b/regtest/isdb/rt-emmi-marginal-mpi/CMakeLists.txt new file mode 100644 index 0000000000..24cf329134 --- /dev/null +++ b/regtest/isdb/rt-emmi-marginal-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-marginal-mpi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-emmi-marginal/CMakeLists.txt b/regtest/isdb/rt-emmi-marginal/CMakeLists.txt new file mode 100644 index 0000000000..a36d58cd6e --- /dev/null +++ b/regtest/isdb/rt-emmi-marginal/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-marginal TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 1 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-emmi-metad-mpi/CMakeLists.txt b/regtest/isdb/rt-emmi-metad-mpi/CMakeLists.txt new file mode 100644 index 0000000000..ebd40a7459 --- /dev/null +++ b/regtest/isdb/rt-emmi-metad-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-metad-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride=1 --timestep=0.002 --multi=2 --mf_xtc traj.xtc" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride=1 --timestep=0.002 --multi=2 --mf_xtc traj.xtc" +]] ) diff --git a/regtest/isdb/rt-emmi-out-mpi/CMakeLists.txt b/regtest/isdb/rt-emmi-out-mpi/CMakeLists.txt new file mode 100644 index 0000000000..a63653ea59 --- /dev/null +++ b/regtest/isdb/rt-emmi-out-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-out-mpi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-emmi-out/CMakeLists.txt b/regtest/isdb/rt-emmi-out/CMakeLists.txt new file mode 100644 index 0000000000..9e8cb433eb --- /dev/null +++ b/regtest/isdb/rt-emmi-out/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-emmi-out TYPE driver +ARGS "--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +MPIPROCS 1 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --mf_pdb structure.pdb --box 100,100,100" +]] ) diff --git a/regtest/isdb/rt-fret/CMakeLists.txt b/regtest/isdb/rt-fret/CMakeLists.txt new file mode 100644 index 0000000000..a581d7eebc --- /dev/null +++ b/regtest/isdb/rt-fret/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-fret TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +# this is a stupid test to verify that virial is computed properly +# notice that in the second conformation (fcc) one atom is slightly shifted +# to avoid problems with the numerical derivatives (it is exactly at the border between +# two images) +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/isdb/rt-jcouplings-mi/CMakeLists.txt b/regtest/isdb/rt-jcouplings-mi/CMakeLists.txt new file mode 100644 index 0000000000..59dd6945f4 --- /dev/null +++ b/regtest/isdb/rt-jcouplings-mi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-jcouplings-mi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces atom_forces --dump-forces-fmt=%7.3f" +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces atom_forces --dump-forces-fmt=%7.3f" +]] ) diff --git a/regtest/isdb/rt-jcouplings/CMakeLists.txt b/regtest/isdb/rt-jcouplings/CMakeLists.txt new file mode 100644 index 0000000000..4af984feaa --- /dev/null +++ b/regtest/isdb/rt-jcouplings/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-jcouplings TYPE driver +ARGS "--plumed plumed.dat --mf_pdb peptide.pdb" +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs="cregex" +type=driver +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb peptide.pdb" +]] ) diff --git a/regtest/isdb/rt-noe-mi/CMakeLists.txt b/regtest/isdb/rt-noe-mi/CMakeLists.txt new file mode 100644 index 0000000000..b53ab94eb8 --- /dev/null +++ b/regtest/isdb/rt-noe-mi/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-noe-mi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-noe-mpi/CMakeLists.txt b/regtest/isdb/rt-noe-mpi/CMakeLists.txt new file mode 100644 index 0000000000..6e8a13a06c --- /dev/null +++ b/regtest/isdb/rt-noe-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-noe-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" +MPIPROCS 2 +NEEDS cregex +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=cregex +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" +]] ) diff --git a/regtest/isdb/rt-noe/CMakeLists.txt b/regtest/isdb/rt-noe/CMakeLists.txt new file mode 100644 index 0000000000..65018c94ca --- /dev/null +++ b/regtest/isdb/rt-noe/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-noe TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-pre-mi/CMakeLists.txt b/regtest/isdb/rt-pre-mi/CMakeLists.txt new file mode 100644 index 0000000000..968bd9983d --- /dev/null +++ b/regtest/isdb/rt-pre-mi/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pre-mi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-pre/CMakeLists.txt b/regtest/isdb/rt-pre/CMakeLists.txt new file mode 100644 index 0000000000..b966f9286b --- /dev/null +++ b/regtest/isdb/rt-pre/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pre TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-rdc-gsl/CMakeLists.txt b/regtest/isdb/rt-rdc-gsl/CMakeLists.txt new file mode 100644 index 0000000000..353602a6b8 --- /dev/null +++ b/regtest/isdb/rt-rdc-gsl/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-rdc-gsl TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +NEEDS gsl +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_needs="gsl" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-rdc-mi/CMakeLists.txt b/regtest/isdb/rt-rdc-mi/CMakeLists.txt new file mode 100644 index 0000000000..ab97e71f7f --- /dev/null +++ b/regtest/isdb/rt-rdc-mi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-rdc-mi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2 --dump-forces allforce" +]] ) diff --git a/regtest/isdb/rt-rdc-mpi/CMakeLists.txt b/regtest/isdb/rt-rdc-mpi/CMakeLists.txt new file mode 100644 index 0000000000..2319ffd805 --- /dev/null +++ b/regtest/isdb/rt-rdc-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-rdc-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2" +]] ) diff --git a/regtest/isdb/rt-rdc/CMakeLists.txt b/regtest/isdb/rt-rdc/CMakeLists.txt new file mode 100644 index 0000000000..da3aadc63e --- /dev/null +++ b/regtest/isdb/rt-rdc/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-rdc TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz" +]] ) diff --git a/regtest/isdb/rt-saxs-2/CMakeLists.txt b/regtest/isdb/rt-saxs-2/CMakeLists.txt new file mode 100644 index 0000000000..2930a1ac97 --- /dev/null +++ b/regtest/isdb/rt-saxs-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-saxs-2 TYPE driver +ARGS "--plumed plumed.dat --mf_pdb template.pdb" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_pdb template.pdb" +]] ) diff --git a/regtest/isdb/rt-saxs-gpu/CMakeLists.txt b/regtest/isdb/rt-saxs-gpu/CMakeLists.txt new file mode 100644 index 0000000000..f6e6391005 --- /dev/null +++ b/regtest/isdb/rt-saxs-gpu/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-saxs-gpu TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --mf_pdb template.pdb --dump-forces ff" +MPIPROCS 2 +NEEDS arrayfire +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --timestep 0.005 --mf_pdb template.pdb --dump-forces ff" +plumed_needs="arrayfire" +PLUMED_ALLOW_SKIP_ON_TRAVIS=yes +]] ) diff --git a/regtest/isdb/rt-saxs-mi/CMakeLists.txt b/regtest/isdb/rt-saxs-mi/CMakeLists.txt new file mode 100644 index 0000000000..ec2fe9b4b7 --- /dev/null +++ b/regtest/isdb/rt-saxs-mi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-saxs-mi TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --mf_xtc traj.xtc --multi 2" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --timestep 0.005 --mf_xtc traj.xtc --multi 2" +]] ) diff --git a/regtest/isdb/rt-saxs/CMakeLists.txt b/regtest/isdb/rt-saxs/CMakeLists.txt new file mode 100644 index 0000000000..7e6a224ef6 --- /dev/null +++ b/regtest/isdb/rt-saxs/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-saxs TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --mf_pdb template.pdb" +MPIPROCS 4 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --timestep 0.005 --mf_pdb template.pdb" +]] ) diff --git a/regtest/isdb/rt-sel/CMakeLists.txt b/regtest/isdb/rt-sel/CMakeLists.txt new file mode 100644 index 0000000000..4939e67de1 --- /dev/null +++ b/regtest/isdb/rt-sel/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-sel TYPE driver +ARGS "--plumed plumed.dat --ixyz traj.xyz" +MPIPROCS 1 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz" +]] ) diff --git a/regtest/logmfd/CMakeLists.txt b/regtest/logmfd/CMakeLists.txt new file mode 100644 index 0000000000..9b6673599d --- /dev/null +++ b/regtest/logmfd/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-logmfd) +set(TEST_DIR "logmfd") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/logmfd/rt-logmfd-nve/CMakeLists.txt b/regtest/logmfd/rt-logmfd-nve/CMakeLists.txt new file mode 100644 index 0000000000..26b2945ca0 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/CMakeLists.txt @@ -0,0 +1,17 @@ +PLUMED_TEST(rt-logmfd-nve TYPE simplemd +ARGS "--plumed plumed.dat < in" +MODULES logmfd +EXPORTVARIABLES +PLUMED_NUM_THREADS "1" +EXTRAFILES ../input.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" +export PLUMED_NUM_THREADS=1 + + +]] ) diff --git a/regtest/logmfd/rt-logmfd-nvt/CMakeLists.txt b/regtest/logmfd/rt-logmfd-nvt/CMakeLists.txt new file mode 100644 index 0000000000..af1de21a70 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/CMakeLists.txt @@ -0,0 +1,16 @@ +PLUMED_TEST(rt-logmfd-nvt TYPE simplemd +ARGS "--plumed plumed.dat < in" +MODULES logmfd +EXPORTVARIABLES +PLUMED_NUM_THREADS "1" +EXTRAFILES ../input.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" +export PLUMED_NUM_THREADS=1 + +]] ) diff --git a/regtest/logmfd/rt-logmfd-vs/CMakeLists.txt b/regtest/logmfd/rt-logmfd-vs/CMakeLists.txt new file mode 100644 index 0000000000..22a15a4d43 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/CMakeLists.txt @@ -0,0 +1,17 @@ +PLUMED_TEST(rt-logmfd-vs TYPE simplemd +ARGS "--plumed plumed.dat < in" +MODULES logmfd +EXPORTVARIABLES +PLUMED_NUM_THREADS "1" +EXTRAFILES ../input.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" +export PLUMED_NUM_THREADS=1 + + +]] ) diff --git a/regtest/manyrestraints/CMakeLists.txt b/regtest/manyrestraints/CMakeLists.txt new file mode 100644 index 0000000000..dc7819fb6b --- /dev/null +++ b/regtest/manyrestraints/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-manyrestraints) +set(TEST_DIR "manyrestraints") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/manyrestraints/rt53/CMakeLists.txt b/regtest/manyrestraints/rt53/CMakeLists.txt new file mode 100644 index 0000000000..7ddfec8d6d --- /dev/null +++ b/regtest/manyrestraints/rt53/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt53 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES manyrestraints +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=manyrestraints +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/mapping/CMakeLists.txt b/regtest/mapping/CMakeLists.txt new file mode 100644 index 0000000000..023c64a501 --- /dev/null +++ b/regtest/mapping/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-mapping) +set(TEST_DIR "mapping") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/mapping/rt-adapt/CMakeLists.txt b/regtest/mapping/rt-adapt/CMakeLists.txt new file mode 100644 index 0000000000..a9b77ebe43 --- /dev/null +++ b/regtest/mapping/rt-adapt/CMakeLists.txt @@ -0,0 +1,23 @@ +PLUMED_TEST(rt-adapt TYPE driver +ARGS "--noatoms --plumed plumed.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--noatoms --plumed plumed.dat" + +# skip test on Catalina (10.15) and above +function plumed_custom_skip() { + if [ "$(uname)" = Darwin ] ; then + fullversion=$(sw_vers -productVersion) + version1=${fullversion%%.*} + version2=${fullversion#*.} + version2=${version2%%.*} + if (( ( version1==10 && version2>14 ) || version1>10)) ; then + return 0 + fi + fi + return 1 +} + +]] ) diff --git a/regtest/mapping/rt-adapt/plumed_custom_skip b/regtest/mapping/rt-adapt/plumed_custom_skip new file mode 100755 index 0000000000..489950e44c --- /dev/null +++ b/regtest/mapping/rt-adapt/plumed_custom_skip @@ -0,0 +1,11 @@ +#! /usr/bin/env bash +if [ "$(uname)" = Darwin ]; then + fullversion=$(sw_vers -productVersion) + version1=${fullversion%%.*} + version2=${fullversion#*.} + version2=${version2%%.*} + if (( ( version1==10 && version2>14 ) || version1>10)); then + exit 0 + fi +fi +exit 1 diff --git a/regtest/mapping/rt-pathtools-1/CMakeLists.txt b/regtest/mapping/rt-pathtools-1/CMakeLists.txt new file mode 100644 index 0000000000..7072492352 --- /dev/null +++ b/regtest/mapping/rt-pathtools-1/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pathtools-1 TYPE plumed +ARGS "pathtools --start start.pdb --end end.pdb --nframes 5 --nframes-after-end 4 --metric EUCLIDEAN --out mypath.pdb --arg-fmt %8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pathtools --start start.pdb --end end.pdb --nframes 5 --nframes-after-end 4 --metric EUCLIDEAN --out mypath.pdb --arg-fmt %8.4f" +]] ) diff --git a/regtest/mapping/rt-pathtools-2/CMakeLists.txt b/regtest/mapping/rt-pathtools-2/CMakeLists.txt new file mode 100644 index 0000000000..fc6c279c80 --- /dev/null +++ b/regtest/mapping/rt-pathtools-2/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pathtools-2 TYPE plumed +ARGS "pathtools --start start.pdb --end end.pdb --nframes 1 --metric OPTIMAL --out mypath.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pathtools --start start.pdb --end end.pdb --nframes 1 --metric OPTIMAL --out mypath.pdb" +]] ) diff --git a/regtest/mapping/rt-pathtools-3/CMakeLists.txt b/regtest/mapping/rt-pathtools-3/CMakeLists.txt new file mode 100644 index 0000000000..fa84005a46 --- /dev/null +++ b/regtest/mapping/rt-pathtools-3/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pathtools-3 TYPE plumed +ARGS "pathtools --path all.pdb --fixed 3,6 --metric OPTIMAL --out path-out.pdb" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pathtools --path all.pdb --fixed 3,6 --metric OPTIMAL --out path-out.pdb" +]] ) diff --git a/regtest/mapping/rt-pathtools-4/CMakeLists.txt b/regtest/mapping/rt-pathtools-4/CMakeLists.txt new file mode 100644 index 0000000000..d46438f3c0 --- /dev/null +++ b/regtest/mapping/rt-pathtools-4/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pathtools-4 TYPE plumed +ARGS "pathtools --path epath.pdb --metric EUCLIDEAN --out epath-out.pdb --arg-fmt %8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=plumed +arg="pathtools --path epath.pdb --metric EUCLIDEAN --out epath-out.pdb --arg-fmt %8.4f" +]] ) diff --git a/regtest/mapping/rt-pca-multi/CMakeLists.txt b/regtest/mapping/rt-pca-multi/CMakeLists.txt new file mode 100644 index 0000000000..389a6cb5d7 --- /dev/null +++ b/regtest/mapping/rt-pca-multi/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pca-multi TYPE driver +ARGS "--plumed plumed.dat --length-units A --ixyz pca-test.xyz --box 100.,100.,100." +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --length-units A --ixyz pca-test.xyz --box 100.,100.,100." +]] ) diff --git a/regtest/mapping/rt-pca/CMakeLists.txt b/regtest/mapping/rt-pca/CMakeLists.txt new file mode 100644 index 0000000000..1ec8242bcd --- /dev/null +++ b/regtest/mapping/rt-pca/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt-pca TYPE driver +ARGS "--plumed plumed.dat --length-units A --ixyz pca-test.xyz --box 100.,100.,100." +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --length-units A --ixyz pca-test.xyz --box 100.,100.,100." +]] ) diff --git a/regtest/mapping/rt-tpath/CMakeLists.txt b/regtest/mapping/rt-tpath/CMakeLists.txt new file mode 100644 index 0000000000..6643428d9a --- /dev/null +++ b/regtest/mapping/rt-tpath/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-tpath TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb " +]] ) diff --git a/regtest/mapping/rt39-mpi/CMakeLists.txt b/regtest/mapping/rt39-mpi/CMakeLists.txt new file mode 100644 index 0000000000..a853e1ce2a --- /dev/null +++ b/regtest/mapping/rt39-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt39-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb " +]] ) diff --git a/regtest/mapping/rt39/CMakeLists.txt b/regtest/mapping/rt39/CMakeLists.txt new file mode 100644 index 0000000000..26e11fbf33 --- /dev/null +++ b/regtest/mapping/rt39/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt39 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb " +]] ) diff --git a/regtest/mapping/rt40-mpi/CMakeLists.txt b/regtest/mapping/rt40-mpi/CMakeLists.txt new file mode 100644 index 0000000000..3bd656276f --- /dev/null +++ b/regtest/mapping/rt40-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt40-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " +]] ) diff --git a/regtest/mapping/rt40/CMakeLists.txt b/regtest/mapping/rt40/CMakeLists.txt new file mode 100644 index 0000000000..86e9734d40 --- /dev/null +++ b/regtest/mapping/rt40/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt40 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +EXTRAFILES ../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb " +]] ) diff --git a/regtest/maze/CMakeLists.txt b/regtest/maze/CMakeLists.txt new file mode 100644 index 0000000000..cc426ae89f --- /dev/null +++ b/regtest/maze/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-maze) +set(TEST_DIR "maze") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/maze/rt-bias/CMakeLists.txt b/regtest/maze/rt-bias/CMakeLists.txt new file mode 100644 index 0000000000..d6a307d6d1 --- /dev/null +++ b/regtest/maze/rt-bias/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-bias TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-loss/CMakeLists.txt b/regtest/maze/rt-loss/CMakeLists.txt new file mode 100644 index 0000000000..c3fd1611b4 --- /dev/null +++ b/regtest/maze/rt-loss/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-loss TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-memetic-sampling-heuristics/CMakeLists.txt b/regtest/maze/rt-opt-memetic-sampling-heuristics/CMakeLists.txt new file mode 100644 index 0000000000..43d25f6ec1 --- /dev/null +++ b/regtest/maze/rt-opt-memetic-sampling-heuristics/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-memetic-sampling-heuristics TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-memetic-sampling/CMakeLists.txt b/regtest/maze/rt-opt-memetic-sampling/CMakeLists.txt new file mode 100644 index 0000000000..bbabb321f4 --- /dev/null +++ b/regtest/maze/rt-opt-memetic-sampling/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-memetic-sampling TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-random-acceleration/CMakeLists.txt b/regtest/maze/rt-opt-random-acceleration/CMakeLists.txt new file mode 100644 index 0000000000..8b176533e9 --- /dev/null +++ b/regtest/maze/rt-opt-random-acceleration/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-random-acceleration TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-random-walk/CMakeLists.txt b/regtest/maze/rt-opt-random-walk/CMakeLists.txt new file mode 100644 index 0000000000..e8d44c92f7 --- /dev/null +++ b/regtest/maze/rt-opt-random-walk/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-random-walk TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-simulated-annealing/CMakeLists.txt b/regtest/maze/rt-opt-simulated-annealing/CMakeLists.txt new file mode 100644 index 0000000000..1c24f251c2 --- /dev/null +++ b/regtest/maze/rt-opt-simulated-annealing/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-simulated-annealing TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/maze/rt-opt-steered-md/CMakeLists.txt b/regtest/maze/rt-opt-steered-md/CMakeLists.txt new file mode 100644 index 0000000000..ede17cf829 --- /dev/null +++ b/regtest/maze/rt-opt-steered-md/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-opt-steered-md TYPE driver +ARGS "--plumed plumed.dat --timestep 1 --igro trajectory.gro" +MODULES maze +EXTRAFILES ../traj/trajectory.gro +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=maze + +arg="--plumed plumed.dat --timestep 1 --igro trajectory.gro" +extra_files="../traj/trajectory.gro" +]] ) diff --git a/regtest/membranefusion/CMakeLists.txt b/regtest/membranefusion/CMakeLists.txt new file mode 100644 index 0000000000..a0b31d244e --- /dev/null +++ b/regtest/membranefusion/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-membranefusion) +set(TEST_DIR "membranefusion") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/membranefusion/rt-fusionporeexpansionp/CMakeLists.txt b/regtest/membranefusion/rt-fusionporeexpansionp/CMakeLists.txt new file mode 100644 index 0000000000..8efd4ca28e --- /dev/null +++ b/regtest/membranefusion/rt-fusionporeexpansionp/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-fusionporeexpansionp TYPE driver +ARGS "--plumed plumed.dat --mf_xtc FusionPoreExpansionP.xtc" +MODULES membranefusion +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=membranefusion +# this is to test a different name +arg="--plumed plumed.dat --mf_xtc FusionPoreExpansionP.xtc" +]] ) diff --git a/regtest/membranefusion/rt-fusionporenucleationp/CMakeLists.txt b/regtest/membranefusion/rt-fusionporenucleationp/CMakeLists.txt new file mode 100644 index 0000000000..566908e3a3 --- /dev/null +++ b/regtest/membranefusion/rt-fusionporenucleationp/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-fusionporenucleationp TYPE driver +ARGS "--plumed plumed.dat --mf_xtc FusionPoreNucleationP.xtc" +MODULES membranefusion +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=membranefusion +# this is to test a different name +arg="--plumed plumed.dat --mf_xtc FusionPoreNucleationP.xtc" +]] ) diff --git a/regtest/membranefusion/rt-memfusionp/CMakeLists.txt b/regtest/membranefusion/rt-memfusionp/CMakeLists.txt new file mode 100644 index 0000000000..35c811eaa6 --- /dev/null +++ b/regtest/membranefusion/rt-memfusionp/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-memfusionp TYPE driver +ARGS "--plumed plumed.dat --mf_xtc MemFusionP.xtc" +MODULES membranefusion +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=membranefusion +# this is to test a different name +arg="--plumed plumed.dat --mf_xtc MemFusionP.xtc" +]] ) diff --git a/regtest/multicolvar/CMakeLists.txt b/regtest/multicolvar/CMakeLists.txt new file mode 100644 index 0000000000..93f526fa3a --- /dev/null +++ b/regtest/multicolvar/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-multicolvar) +set(TEST_DIR "multicolvar") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/multicolvar/rt-axis-angles/CMakeLists.txt b/regtest/multicolvar/rt-axis-angles/CMakeLists.txt new file mode 100644 index 0000000000..36941dc83e --- /dev/null +++ b/regtest/multicolvar/rt-axis-angles/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-axis-angles TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-cavity/CMakeLists.txt b/regtest/multicolvar/rt-cavity/CMakeLists.txt new file mode 100644 index 0000000000..55e77b58e9 --- /dev/null +++ b/regtest/multicolvar/rt-cavity/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-cavity TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz rotating_box.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz rotating_box.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt-center/CMakeLists.txt b/regtest/multicolvar/rt-center/CMakeLists.txt new file mode 100644 index 0000000000..57ed24efac --- /dev/null +++ b/regtest/multicolvar/rt-center/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-center TYPE driver +ARGS "--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt-center2/CMakeLists.txt b/regtest/multicolvar/rt-center2/CMakeLists.txt new file mode 100644 index 0000000000..63be2c2ee4 --- /dev/null +++ b/regtest/multicolvar/rt-center2/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-center2 TYPE driver +ARGS "--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt-combine/CMakeLists.txt b/regtest/multicolvar/rt-combine/CMakeLists.txt new file mode 100644 index 0000000000..8e56dd63a4 --- /dev/null +++ b/regtest/multicolvar/rt-combine/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-combine TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" # --debug-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-coordination-powers-multi/CMakeLists.txt b/regtest/multicolvar/rt-coordination-powers-multi/CMakeLists.txt new file mode 100644 index 0000000000..9a0eb3552e --- /dev/null +++ b/regtest/multicolvar/rt-coordination-powers-multi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-coordination-powers-multi TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-coordination-powers/CMakeLists.txt b/regtest/multicolvar/rt-coordination-powers/CMakeLists.txt new file mode 100644 index 0000000000..27f75417a8 --- /dev/null +++ b/regtest/multicolvar/rt-coordination-powers/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-coordination-powers TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-cylinder/CMakeLists.txt b/regtest/multicolvar/rt-cylinder/CMakeLists.txt new file mode 100644 index 0000000000..5bb0ba7115 --- /dev/null +++ b/regtest/multicolvar/rt-cylinder/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-cylinder TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt-dens-average/CMakeLists.txt b/regtest/multicolvar/rt-dens-average/CMakeLists.txt new file mode 100644 index 0000000000..3c6b861b79 --- /dev/null +++ b/regtest/multicolvar/rt-dens-average/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-dens-average TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-dens/CMakeLists.txt b/regtest/multicolvar/rt-dens/CMakeLists.txt new file mode 100644 index 0000000000..b268438cb5 --- /dev/null +++ b/regtest/multicolvar/rt-dens/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-dens TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-dihcor/CMakeLists.txt b/regtest/multicolvar/rt-dihcor/CMakeLists.txt new file mode 100644 index 0000000000..d7c5b276d5 --- /dev/null +++ b/regtest/multicolvar/rt-dihcor/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-dihcor TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-dist-contour/CMakeLists.txt b/regtest/multicolvar/rt-dist-contour/CMakeLists.txt new file mode 100644 index 0000000000..0acc3bba01 --- /dev/null +++ b/regtest/multicolvar/rt-dist-contour/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-dist-contour TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is tc test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-filters/CMakeLists.txt b/regtest/multicolvar/rt-filters/CMakeLists.txt new file mode 100644 index 0000000000..a66250a1f2 --- /dev/null +++ b/regtest/multicolvar/rt-filters/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-filters TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-histogram/CMakeLists.txt b/regtest/multicolvar/rt-histogram/CMakeLists.txt new file mode 100644 index 0000000000..81b469766b --- /dev/null +++ b/regtest/multicolvar/rt-histogram/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-histogram TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt-link/CMakeLists.txt b/regtest/multicolvar/rt-link/CMakeLists.txt new file mode 100644 index 0000000000..7e8cb2914a --- /dev/null +++ b/regtest/multicolvar/rt-link/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-link TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/multicolvar/rt-numder/CMakeLists.txt b/regtest/multicolvar/rt-numder/CMakeLists.txt new file mode 100644 index 0000000000..1c57dac3ca --- /dev/null +++ b/regtest/multicolvar/rt-numder/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-numder TYPE driver +ARGS "--plumed plumed.dat --igro frame.gro --dump-forces-fmt=%8.4f --debug-forces forces.dat" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --igro frame.gro --dump-forces-fmt=%8.4f --debug-forces forces.dat" +]] ) diff --git a/regtest/multicolvar/rt-product/CMakeLists.txt b/regtest/multicolvar/rt-product/CMakeLists.txt new file mode 100644 index 0000000000..dfd26fa9d5 --- /dev/null +++ b/regtest/multicolvar/rt-product/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-product TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" #--debug-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-two-filter/CMakeLists.txt b/regtest/multicolvar/rt-two-filter/CMakeLists.txt new file mode 100644 index 0000000000..ebe0f0505b --- /dev/null +++ b/regtest/multicolvar/rt-two-filter/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-two-filter TYPE driver +ARGS "--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" #--debug-forces forces.num" +]] ) diff --git a/regtest/multicolvar/rt-waterbridge/CMakeLists.txt b/regtest/multicolvar/rt-waterbridge/CMakeLists.txt new file mode 100644 index 0000000000..714ad949f3 --- /dev/null +++ b/regtest/multicolvar/rt-waterbridge/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-waterbridge TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-waterbridge2/CMakeLists.txt b/regtest/multicolvar/rt-waterbridge2/CMakeLists.txt new file mode 100644 index 0000000000..7c32910909 --- /dev/null +++ b/regtest/multicolvar/rt-waterbridge2/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-waterbridge2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt-waterbridge3/CMakeLists.txt b/regtest/multicolvar/rt-waterbridge3/CMakeLists.txt new file mode 100644 index 0000000000..f17b6737af --- /dev/null +++ b/regtest/multicolvar/rt-waterbridge3/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt-waterbridge3 TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt15/CMakeLists.txt b/regtest/multicolvar/rt15/CMakeLists.txt new file mode 100644 index 0000000000..c2c1fa9d2b --- /dev/null +++ b/regtest/multicolvar/rt15/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt15 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt19-mpi/CMakeLists.txt b/regtest/multicolvar/rt19-mpi/CMakeLists.txt new file mode 100644 index 0000000000..92b1c37cbd --- /dev/null +++ b/regtest/multicolvar/rt19-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt19-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt19/CMakeLists.txt b/regtest/multicolvar/rt19/CMakeLists.txt new file mode 100644 index 0000000000..cc302a974a --- /dev/null +++ b/regtest/multicolvar/rt19/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt19 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt20-mpi/CMakeLists.txt b/regtest/multicolvar/rt20-mpi/CMakeLists.txt new file mode 100644 index 0000000000..120596be3d --- /dev/null +++ b/regtest/multicolvar/rt20-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt20-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 4 +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt20/CMakeLists.txt b/regtest/multicolvar/rt20/CMakeLists.txt new file mode 100644 index 0000000000..34a6e83968 --- /dev/null +++ b/regtest/multicolvar/rt20/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt20 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt21/CMakeLists.txt b/regtest/multicolvar/rt21/CMakeLists.txt new file mode 100644 index 0000000000..cb973bd6a7 --- /dev/null +++ b/regtest/multicolvar/rt21/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt21 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt22/CMakeLists.txt b/regtest/multicolvar/rt22/CMakeLists.txt new file mode 100644 index 0000000000..4be01806ff --- /dev/null +++ b/regtest/multicolvar/rt22/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt22 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt23/CMakeLists.txt b/regtest/multicolvar/rt23/CMakeLists.txt new file mode 100644 index 0000000000..d8256a87fe --- /dev/null +++ b/regtest/multicolvar/rt23/CMakeLists.txt @@ -0,0 +1,9 @@ +PLUMED_TEST(rt23 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/multicolvar/rt24-lowmem/CMakeLists.txt b/regtest/multicolvar/rt24-lowmem/CMakeLists.txt new file mode 100644 index 0000000000..13066937ea --- /dev/null +++ b/regtest/multicolvar/rt24-lowmem/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt24-lowmem TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt24/CMakeLists.txt b/regtest/multicolvar/rt24/CMakeLists.txt new file mode 100644 index 0000000000..2fe89c290a --- /dev/null +++ b/regtest/multicolvar/rt24/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt24 TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt25/CMakeLists.txt b/regtest/multicolvar/rt25/CMakeLists.txt new file mode 100644 index 0000000000..a0796c4e41 --- /dev/null +++ b/regtest/multicolvar/rt25/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt25 TYPE driver +ARGS "--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/multicolvar/rt45/CMakeLists.txt b/regtest/multicolvar/rt45/CMakeLists.txt new file mode 100644 index 0000000000..f90c1e40e5 --- /dev/null +++ b/regtest/multicolvar/rt45/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt45 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/opes/CMakeLists.txt b/regtest/opes/CMakeLists.txt new file mode 100644 index 0000000000..5e440b5613 --- /dev/null +++ b/regtest/opes/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-opes) +set(TEST_DIR "opes") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/opes/rt-ecv_custom-restart/CMakeLists.txt b/regtest/opes/rt-ecv_custom-restart/CMakeLists.txt new file mode 100644 index 0000000000..a43e4e1955 --- /dev/null +++ b/regtest/opes/rt-ecv_custom-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_custom-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_custom/CMakeLists.txt b/regtest/opes/rt-ecv_custom/CMakeLists.txt new file mode 100644 index 0000000000..336a034e98 --- /dev/null +++ b/regtest/opes/rt-ecv_custom/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_custom TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_linear-bis/CMakeLists.txt b/regtest/opes/rt-ecv_linear-bis/CMakeLists.txt new file mode 100644 index 0000000000..7697c4c8cd --- /dev/null +++ b/regtest/opes/rt-ecv_linear-bis/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_linear-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_linear-restart/CMakeLists.txt b/regtest/opes/rt-ecv_linear-restart/CMakeLists.txt new file mode 100644 index 0000000000..85ba4df8b5 --- /dev/null +++ b/regtest/opes/rt-ecv_linear-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_linear-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_linear-tris/CMakeLists.txt b/regtest/opes/rt-ecv_linear-tris/CMakeLists.txt new file mode 100644 index 0000000000..f1a16ab21f --- /dev/null +++ b/regtest/opes/rt-ecv_linear-tris/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_linear-tris TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_linear/CMakeLists.txt b/regtest/opes/rt-ecv_linear/CMakeLists.txt new file mode 100644 index 0000000000..b53bba3597 --- /dev/null +++ b/regtest/opes/rt-ecv_linear/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_linear TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal-bis/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal-bis/CMakeLists.txt new file mode 100644 index 0000000000..4dae76459d --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal-bis/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-ecv_multithermal-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal-restart/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal-restart/CMakeLists.txt new file mode 100644 index 0000000000..c830ddee05 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal-tris/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal-tris/CMakeLists.txt new file mode 100644 index 0000000000..c106aa0d54 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal-tris/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal-tris TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal/CMakeLists.txt new file mode 100644 index 0000000000..633a2d33c7 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric-bis/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric-bis/CMakeLists.txt new file mode 100644 index 0000000000..53ed210f95 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric-bis/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric-custom-restart/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric-custom-restart/CMakeLists.txt new file mode 100644 index 0000000000..89c899a146 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric-custom-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric-custom-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric-custom/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric-custom/CMakeLists.txt new file mode 100644 index 0000000000..a81a8c11b2 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric-custom/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric-custom TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric-restart/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric-restart/CMakeLists.txt new file mode 100644 index 0000000000..f87cfe86c9 --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric-tris/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric-tris/CMakeLists.txt new file mode 100644 index 0000000000..0d96fc1a9a --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric-tris/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric-tris TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_multithermal_multibaric/CMakeLists.txt b/regtest/opes/rt-ecv_multithermal_multibaric/CMakeLists.txt new file mode 100644 index 0000000000..e76ceabfed --- /dev/null +++ b/regtest/opes/rt-ecv_multithermal_multibaric/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_multithermal_multibaric TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_umbrellas_file-restart/CMakeLists.txt b/regtest/opes/rt-ecv_umbrellas_file-restart/CMakeLists.txt new file mode 100644 index 0000000000..f945ba230d --- /dev/null +++ b/regtest/opes/rt-ecv_umbrellas_file-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_umbrellas_file-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_umbrellas_file/CMakeLists.txt b/regtest/opes/rt-ecv_umbrellas_file/CMakeLists.txt new file mode 100644 index 0000000000..d4bfac0e8f --- /dev/null +++ b/regtest/opes/rt-ecv_umbrellas_file/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_umbrellas_file TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_umbrellas_line-restart/CMakeLists.txt b/regtest/opes/rt-ecv_umbrellas_line-restart/CMakeLists.txt new file mode 100644 index 0000000000..441879d69d --- /dev/null +++ b/regtest/opes/rt-ecv_umbrellas_line-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_umbrellas_line-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-ecv_umbrellas_line/CMakeLists.txt b/regtest/opes/rt-ecv_umbrellas_line/CMakeLists.txt new file mode 100644 index 0000000000..f4705444d6 --- /dev/null +++ b/regtest/opes/rt-ecv_umbrellas_line/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-ecv_umbrellas_line TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_expanded-bis/CMakeLists.txt b/regtest/opes/rt-opes_expanded-bis/CMakeLists.txt new file mode 100644 index 0000000000..198369a98b --- /dev/null +++ b/regtest/opes/rt-opes_expanded-bis/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_expanded-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_expanded-init/CMakeLists.txt b/regtest/opes/rt-opes_expanded-init/CMakeLists.txt new file mode 100644 index 0000000000..f72a572b8a --- /dev/null +++ b/regtest/opes/rt-opes_expanded-init/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_expanded-init TYPE driver +ARGS "--plumed plumed.dat --mf_xtc chignolin.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc chignolin.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_expanded-mw/CMakeLists.txt b/regtest/opes/rt-opes_expanded-mw/CMakeLists.txt new file mode 100644 index 0000000000..7751264aa7 --- /dev/null +++ b/regtest/opes/rt-opes_expanded-mw/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_expanded-mw TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_expanded-restart/CMakeLists.txt b/regtest/opes/rt-opes_expanded-restart/CMakeLists.txt new file mode 100644 index 0000000000..5314921f1b --- /dev/null +++ b/regtest/opes/rt-opes_expanded-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_expanded-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_expanded/CMakeLists.txt b/regtest/opes/rt-opes_expanded/CMakeLists.txt new file mode 100644 index 0000000000..999f4fc654 --- /dev/null +++ b/regtest/opes/rt-opes_expanded/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_expanded TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad-bis/CMakeLists.txt b/regtest/opes/rt-opes_metad-bis/CMakeLists.txt new file mode 100644 index 0000000000..75e83d6dc6 --- /dev/null +++ b/regtest/opes/rt-opes_metad-bis/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad-excluded/CMakeLists.txt b/regtest/opes/rt-opes_metad-excluded/CMakeLists.txt new file mode 100644 index 0000000000..85365b6eb5 --- /dev/null +++ b/regtest/opes/rt-opes_metad-excluded/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_metad-excluded TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad-extra/CMakeLists.txt b/regtest/opes/rt-opes_metad-extra/CMakeLists.txt new file mode 100644 index 0000000000..a524d9e0d2 --- /dev/null +++ b/regtest/opes/rt-opes_metad-extra/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_metad-extra TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad-mw-bis/CMakeLists.txt b/regtest/opes/rt-opes_metad-mw-bis/CMakeLists.txt new file mode 100644 index 0000000000..4082dc78e9 --- /dev/null +++ b/regtest/opes/rt-opes_metad-mw-bis/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad-mw-bis TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_metad-mw-restart/CMakeLists.txt b/regtest/opes/rt-opes_metad-mw-restart/CMakeLists.txt new file mode 100644 index 0000000000..996cd254b9 --- /dev/null +++ b/regtest/opes/rt-opes_metad-mw-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad-mw-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_metad-mw/CMakeLists.txt b/regtest/opes/rt-opes_metad-mw/CMakeLists.txt new file mode 100644 index 0000000000..2808dc0961 --- /dev/null +++ b/regtest/opes/rt-opes_metad-mw/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad-mw TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_metad-restart/CMakeLists.txt b/regtest/opes/rt-opes_metad-restart/CMakeLists.txt new file mode 100644 index 0000000000..ebf74ab0f2 --- /dev/null +++ b/regtest/opes/rt-opes_metad-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_metad-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad-target/CMakeLists.txt b/regtest/opes/rt-opes_metad-target/CMakeLists.txt new file mode 100644 index 0000000000..a080de6cb1 --- /dev/null +++ b/regtest/opes/rt-opes_metad-target/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_metad-target TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad/CMakeLists.txt b/regtest/opes/rt-opes_metad/CMakeLists.txt new file mode 100644 index 0000000000..7b5a6e5ac9 --- /dev/null +++ b/regtest/opes/rt-opes_metad/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad_explore-mw-restart/CMakeLists.txt b/regtest/opes/rt-opes_metad_explore-mw-restart/CMakeLists.txt new file mode 100644 index 0000000000..24c34ef2b8 --- /dev/null +++ b/regtest/opes/rt-opes_metad_explore-mw-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad_explore-mw-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_metad_explore-mw/CMakeLists.txt b/regtest/opes/rt-opes_metad_explore-mw/CMakeLists.txt new file mode 100644 index 0000000000..0a5270ba1f --- /dev/null +++ b/regtest/opes/rt-opes_metad_explore-mw/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad_explore-mw TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/opes/rt-opes_metad_explore-restart/CMakeLists.txt b/regtest/opes/rt-opes_metad_explore-restart/CMakeLists.txt new file mode 100644 index 0000000000..f2e5e49494 --- /dev/null +++ b/regtest/opes/rt-opes_metad_explore-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-opes_metad_explore-restart TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/opes/rt-opes_metad_explore/CMakeLists.txt b/regtest/opes/rt-opes_metad_explore/CMakeLists.txt new file mode 100644 index 0000000000..2c4436c342 --- /dev/null +++ b/regtest/opes/rt-opes_metad_explore/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opes_metad_explore TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MODULES opes +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=opes +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/pamm/CMakeLists.txt b/regtest/pamm/CMakeLists.txt new file mode 100644 index 0000000000..ae9dfb5790 --- /dev/null +++ b/regtest/pamm/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-pamm) +set(TEST_DIR "pamm") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/pamm/rt-hbpamm/CMakeLists.txt b/regtest/pamm/rt-hbpamm/CMakeLists.txt new file mode 100644 index 0000000000..271aa9680e --- /dev/null +++ b/regtest/pamm/rt-hbpamm/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-hbpamm TYPE driver +ARGS "--plumed plumed.dat --ixyz b3lyp.xyz" +MODULES pamm +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=pamm +# this is to test a different name +arg="--plumed plumed.dat --ixyz b3lyp.xyz" +]] ) diff --git a/regtest/pamm/rt-pamm-aperiodic/CMakeLists.txt b/regtest/pamm/rt-pamm-aperiodic/CMakeLists.txt new file mode 100644 index 0000000000..1932141cd4 --- /dev/null +++ b/regtest/pamm/rt-pamm-aperiodic/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-pamm-aperiodic TYPE driver +ARGS "--plumed plumed.dat --ixyz ncub.xyz" +MODULES pamm +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=pamm +# this is to test a different name +arg="--plumed plumed.dat --ixyz ncub.xyz" +]] ) diff --git a/regtest/pamm/rt-pamm-periodic/CMakeLists.txt b/regtest/pamm/rt-pamm-periodic/CMakeLists.txt new file mode 100644 index 0000000000..b9220890ad --- /dev/null +++ b/regtest/pamm/rt-pamm-periodic/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-pamm-periodic TYPE driver +ARGS "--plumed plumed.dat --ixyz M1d_open.xyz --box 55.598,55.569,55.569 --length-units A" +MODULES pamm +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=pamm +# this is to test a different name +arg="--plumed plumed.dat --ixyz M1d_open.xyz --box 55.598,55.569,55.569 --length-units A" +]] ) diff --git a/regtest/python/CMakeLists.txt b/regtest/python/CMakeLists.txt new file mode 100644 index 0000000000..1d8b46956d --- /dev/null +++ b/regtest/python/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-python) +set(TEST_DIR "python") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/python/rt-protein/CMakeLists.txt b/regtest/python/rt-protein/CMakeLists.txt new file mode 100644 index 0000000000..92ba9b44f1 --- /dev/null +++ b/regtest/python/rt-protein/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-protein TYPE python +ARGS "./python-script.py" +NEEDS python +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=python +# this is to test a different name +type=python +arg="./python-script.py" +extra_files="../../trajectories/trajectory.xyz" +]] ) diff --git a/regtest/pytorch/CMakeLists.txt b/regtest/pytorch/CMakeLists.txt new file mode 100644 index 0000000000..bf866f0801 --- /dev/null +++ b/regtest/pytorch/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-pytorch) +set(TEST_DIR "pytorch") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/pytorch/rt-pytorch_model/CMakeLists.txt b/regtest/pytorch/rt-pytorch_model/CMakeLists.txt new file mode 100644 index 0000000000..294280fbd4 --- /dev/null +++ b/regtest/pytorch/rt-pytorch_model/CMakeLists.txt @@ -0,0 +1,18 @@ +PLUMED_TEST(rt-pytorch_model TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc" +MODULES pytorch +NEEDS libtorch +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=libtorch +plumed_modules=pytorch +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc" + +# note: model has been previously created with create-pytorch-model.py +# the following crashes in CI +# function plumed_regtest_before(){ +# python create-pytorch-model.py +#} +]] ) diff --git a/regtest/pytorch/rt-pytorch_model_2d/CMakeLists.txt b/regtest/pytorch/rt-pytorch_model_2d/CMakeLists.txt new file mode 100644 index 0000000000..f656012532 --- /dev/null +++ b/regtest/pytorch/rt-pytorch_model_2d/CMakeLists.txt @@ -0,0 +1,18 @@ +PLUMED_TEST(rt-pytorch_model_2d TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc" +MODULES pytorch +NEEDS libtorch +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=libtorch +plumed_modules=pytorch +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc" + +# note: model has been previously created with create-pytorch-model.py +# the following crashes in CI +# function plumed_regtest_before(){ +# python create-pytorch-model.py +#} +]] ) diff --git a/regtest/pytorch/rt-pytorch_model_derivatives/CMakeLists.txt b/regtest/pytorch/rt-pytorch_model_derivatives/CMakeLists.txt new file mode 100644 index 0000000000..7b0c225da9 --- /dev/null +++ b/regtest/pytorch/rt-pytorch_model_derivatives/CMakeLists.txt @@ -0,0 +1,18 @@ +PLUMED_TEST(rt-pytorch_model_derivatives TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc" +MODULES pytorch +NEEDS libtorch +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=libtorch +plumed_modules=pytorch +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc" + +# note: model has been previously created with create-pytorch-model.py +# the following crashes in CI +# function plumed_regtest_before(){ +# python create-pytorch-model.py +#} +]] ) diff --git a/regtest/pytorch/rt-pytorch_model_script/CMakeLists.txt b/regtest/pytorch/rt-pytorch_model_script/CMakeLists.txt new file mode 100644 index 0000000000..81899c609f --- /dev/null +++ b/regtest/pytorch/rt-pytorch_model_script/CMakeLists.txt @@ -0,0 +1,18 @@ +PLUMED_TEST(rt-pytorch_model_script TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc" +MODULES pytorch +NEEDS libtorch +) +#the following variable is the original config file +set(originalConfig [[ +plumed_needs=libtorch +plumed_modules=pytorch +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc" + +# note: model has been previously created with create-pytorch-model.py +# the following crashes in CI +# function plumed_regtest_before(){ +# python create-pytorch-model.py +#} +]] ) diff --git a/regtest/s2cm/CMakeLists.txt b/regtest/s2cm/CMakeLists.txt new file mode 100644 index 0000000000..fa13f6fc38 --- /dev/null +++ b/regtest/s2cm/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-s2cm) +set(TEST_DIR "s2cm") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/s2cm/rt-s2contactmodel-mpi/CMakeLists.txt b/regtest/s2cm/rt-s2contactmodel-mpi/CMakeLists.txt new file mode 100644 index 0000000000..31243d8629 --- /dev/null +++ b/regtest/s2cm/rt-s2contactmodel-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-s2contactmodel-mpi TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +MPIPROCS 4 +MODULES s2cm +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=s2cm +mpiprocs=4 +type=driver +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +]] ) diff --git a/regtest/s2cm/rt-s2contactmodel-shift/CMakeLists.txt b/regtest/s2cm/rt-s2contactmodel-shift/CMakeLists.txt new file mode 100644 index 0000000000..6657497104 --- /dev/null +++ b/regtest/s2cm/rt-s2contactmodel-shift/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-s2contactmodel-shift TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +MODULES s2cm +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=s2cm +type=driver +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +]] ) diff --git a/regtest/s2cm/rt-s2contactmodel/CMakeLists.txt b/regtest/s2cm/rt-s2contactmodel/CMakeLists.txt new file mode 100644 index 0000000000..8aad6c6263 --- /dev/null +++ b/regtest/s2cm/rt-s2contactmodel/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-s2contactmodel TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +MODULES s2cm +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=s2cm +type=driver +# this is to test a different name +arg="--plumed plumed.dat --mf_pdb Ching2.pdb --box 100.0,100.0,100.0" +]] ) diff --git a/regtest/sasa/CMakeLists.txt b/regtest/sasa/CMakeLists.txt new file mode 100644 index 0000000000..bacff9487a --- /dev/null +++ b/regtest/sasa/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-sasa) +set(TEST_DIR "sasa") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/sasa/rt-sasa-LCPO/CMakeLists.txt b/regtest/sasa/rt-sasa-LCPO/CMakeLists.txt new file mode 100644 index 0000000000..461f8b503d --- /dev/null +++ b/regtest/sasa/rt-sasa-LCPO/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-sasa-LCPO TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES sasa +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=sasa +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/sasa/rt-sasa-hasel/CMakeLists.txt b/regtest/sasa/rt-sasa-hasel/CMakeLists.txt new file mode 100644 index 0000000000..a9a9aa0a0f --- /dev/null +++ b/regtest/sasa/rt-sasa-hasel/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-sasa-hasel TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MODULES sasa +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=sasa +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 1c857a5638..e0de9f7333 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -415,11 +415,10 @@ EOF for runner in setupAndCheckMPI checkDependencies setup "run_${type}" check; do $runner rt=$? - echo $rt if [[ $rt != 0 ]]; then echo "CAUSE: $runner exited with $rt" exit $rt fi done - #ctest is producing a report file on its own, but we offer also a more "private" output + #ctest is producing a report file on its own, but we offer also a more "private" report } | tee report.txt diff --git a/regtest/secondarystructure/CMakeLists.txt b/regtest/secondarystructure/CMakeLists.txt new file mode 100644 index 0000000000..333c04eddc --- /dev/null +++ b/regtest/secondarystructure/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-secondarystructure) +set(TEST_DIR "secondarystructure") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/secondarystructure/rt32/CMakeLists.txt b/regtest/secondarystructure/rt32/CMakeLists.txt new file mode 100644 index 0000000000..4f113220bd --- /dev/null +++ b/regtest/secondarystructure/rt32/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt32 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/secondarystructure/rt33-mpi/CMakeLists.txt b/regtest/secondarystructure/rt33-mpi/CMakeLists.txt new file mode 100644 index 0000000000..1b417b8b43 --- /dev/null +++ b/regtest/secondarystructure/rt33-mpi/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt33-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +MPIPROCS 2 +) +#the following variable is the original config file +set(originalConfig [[ +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/secondarystructure/rt33/CMakeLists.txt b/regtest/secondarystructure/rt33/CMakeLists.txt new file mode 100644 index 0000000000..a5d54059a0 --- /dev/null +++ b/regtest/secondarystructure/rt33/CMakeLists.txt @@ -0,0 +1,8 @@ +PLUMED_TEST(rt33 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +]] ) diff --git a/regtest/testConverter.sh b/regtest/testConverter.sh index a454b76e0a..fde113e459 100644 --- a/regtest/testConverter.sh +++ b/regtest/testConverter.sh @@ -1,63 +1,65 @@ #!/bin/bash -source config +if [[ -f config ]]; then + source config -exports=$(grep "^export" config 2>/dev/null) -#type->TYPE -##simplemd -##driver->Done -##sum_hills -##make->Done -##plumed -##python + exports=$(grep "^export" config 2>/dev/null) + #type->TYPE + ##simplemd + ##driver->Done + ##sum_hills + ##make->Done + ##plumed + ##python -#these need to be implemented -#PLUMED_ALLOW_SKIP_ON_TRAVIS -#plumed_language -#PLUMED_NUM_THREADS -#plumed_regtest_before->Done -#plumed_regtest_after->Done -#plumed_custom_skip->Done -#export variables->Done -for i in plumed_regtest_before plumed_regtest_after plumed_custom_skip; do - if declare -f $i >/dev/null; then - #displaying the function - { - echo "#! /usr/bin/env bash" - declare -f $i | head -n-1 | tail -n+3 | sed -e 's/;$//' -e 's/^ //' -e 's/return/exit/' - } | tee $i - chmod +x "$i" - fi -done -name=${PWD##*/} -echo "" -{ - echo "PLUMED_TEST(${name} TYPE ${type}" - if [[ $arg ]]; then - echo "ARGS \"${arg}\"" - fi - if [[ $mpiprocs ]]; then - echo "MPIPROCS ${mpiprocs}" - fi - if [[ $plumed_modules ]]; then - echo "MODULES $plumed_modules" - fi - if [[ $plumed_needs ]]; then - echo "NEEDS $plumed_needs" - fi - if [[ $exports ]]; then - echo "EXPORTVARIABLES" - readarray -t exportsArr <<< "$exports" - for exp in "${exportsArr[@]}" ; do - exp=${exp#export } - echo "${exp%=*} \"${exp#*=}\"" - done - fi - if [[ $extra_files ]]; then - echo "EXTRAFILES $extra_files" - fi - echo ")" - echo "#the following variable is the original config file" - echo "set(originalConfig [[" - cat config - echo "]] )" -} | tee CMakeLists.txt + #these need to be implemented + #PLUMED_ALLOW_SKIP_ON_TRAVIS + #plumed_language + #PLUMED_NUM_THREADS + #plumed_regtest_before->Done + #plumed_regtest_after->Done + #plumed_custom_skip->Done + #export variables->Done + for i in plumed_regtest_before plumed_regtest_after plumed_custom_skip; do + if declare -f $i >/dev/null; then + #displaying the function + { + echo "#! /usr/bin/env bash" + declare -f $i | head -n-1 | tail -n+3 | sed -e 's/;$//' -e 's/^ //' -e 's/return/exit/' + } | tee $i + chmod +x "$i" + fi + done + name=${PWD##*/} + echo "" + { + echo "PLUMED_TEST(${name} TYPE ${type}" + if [[ $arg ]]; then + echo "ARGS \"${arg}\"" + fi + if [[ $mpiprocs ]]; then + echo "MPIPROCS ${mpiprocs}" + fi + if [[ $plumed_modules ]]; then + echo "MODULES $plumed_modules" + fi + if [[ $plumed_needs ]]; then + echo "NEEDS $plumed_needs" + fi + if [[ $exports ]]; then + echo "EXPORTVARIABLES" + readarray -t exportsArr <<<"$exports" + for exp in "${exportsArr[@]}"; do + exp=${exp#export } + echo "${exp%=*} \"${exp#*=}\"" + done + fi + if [[ $extra_files ]]; then + echo "EXTRAFILES $extra_files" + fi + echo ")" + echo "#the following variable is the original config file" + echo "set(originalConfig [[" + cat config + echo "]] )" + } | tee CMakeLists.txt +fi diff --git a/regtest/testIntegrity/CMakeLists.txt b/regtest/testIntegrity/CMakeLists.txt index ce9426c821..7f45a45497 100644 --- a/regtest/testIntegrity/CMakeLists.txt +++ b/regtest/testIntegrity/CMakeLists.txt @@ -1,11 +1,11 @@ enable_testing() -#this subdir is needed for checking that the test facility works as intended project(regtest-testIntegrity) set(TEST_DIR "testIntegrity") FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) FOREACH(child ${children}) - IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) add_subdirectory(${child}) ENDIF() ENDFOREACH() diff --git a/regtest/tools/CMakeLists.txt b/regtest/tools/CMakeLists.txt new file mode 100644 index 0000000000..dc39965dd3 --- /dev/null +++ b/regtest/tools/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-tools) +set(TEST_DIR "tools") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/tools/rt-make-angle/CMakeLists.txt b/regtest/tools/rt-make-angle/CMakeLists.txt new file mode 100644 index 0000000000..3d4d2a3b0b --- /dev/null +++ b/regtest/tools/rt-make-angle/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-angle TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/tools/rt-make-grid/CMakeLists.txt b/regtest/tools/rt-make-grid/CMakeLists.txt new file mode 100644 index 0000000000..bcdb06d5be --- /dev/null +++ b/regtest/tools/rt-make-grid/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-grid TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/tools/rt-make-h36/CMakeLists.txt b/regtest/tools/rt-make-h36/CMakeLists.txt new file mode 100644 index 0000000000..d89e8c3127 --- /dev/null +++ b/regtest/tools/rt-make-h36/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-h36 TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/tools/rt-make-lattice-reduction/CMakeLists.txt b/regtest/tools/rt-make-lattice-reduction/CMakeLists.txt new file mode 100644 index 0000000000..e077da78f4 --- /dev/null +++ b/regtest/tools/rt-make-lattice-reduction/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-lattice-reduction TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/tools/rt-make-random/CMakeLists.txt b/regtest/tools/rt-make-random/CMakeLists.txt new file mode 100644 index 0000000000..3c980d463a --- /dev/null +++ b/regtest/tools/rt-make-random/CMakeLists.txt @@ -0,0 +1,6 @@ +PLUMED_TEST(rt-make-random TYPE make +) +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/ves/CMakeLists.txt b/regtest/ves/CMakeLists.txt new file mode 100644 index 0000000000..7554f1714c --- /dev/null +++ b/regtest/ves/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-ves) +set(TEST_DIR "ves") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/ves/rt-VesDeltaF-mwalkers/CMakeLists.txt b/regtest/ves/rt-VesDeltaF-mwalkers/CMakeLists.txt new file mode 100644 index 0000000000..a84683ffdd --- /dev/null +++ b/regtest/ves/rt-VesDeltaF-mwalkers/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-VesDeltaF-mwalkers TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f --multi 2" +]] ) diff --git a/regtest/ves/rt-VesDeltaF/CMakeLists.txt b/regtest/ves/rt-VesDeltaF/CMakeLists.txt new file mode 100644 index 0000000000..35c59ee349 --- /dev/null +++ b/regtest/ves/rt-VesDeltaF/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-VesDeltaF TYPE driver +ARGS "--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --mf_xtc alanine.xtc --dump-forces forces --dump-forces-fmt=%8.4f" +]] ) diff --git a/regtest/ves/rt-bf-chebyshev/CMakeLists.txt b/regtest/ves/rt-bf-chebyshev/CMakeLists.txt new file mode 100644 index 0000000000..61ff729365 --- /dev/null +++ b/regtest/ves/rt-bf-chebyshev/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-chebyshev TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-combined/CMakeLists.txt b/regtest/ves/rt-bf-combined/CMakeLists.txt new file mode 100644 index 0000000000..64f32697e2 --- /dev/null +++ b/regtest/ves/rt-bf-combined/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-combined TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-cosine/CMakeLists.txt b/regtest/ves/rt-bf-cosine/CMakeLists.txt new file mode 100644 index 0000000000..d7c8d7fc32 --- /dev/null +++ b/regtest/ves/rt-bf-cosine/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-cosine TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-custom-legendre/CMakeLists.txt b/regtest/ves/rt-bf-custom-legendre/CMakeLists.txt new file mode 100644 index 0000000000..55c472af8f --- /dev/null +++ b/regtest/ves/rt-bf-custom-legendre/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-custom-legendre TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-custom-transform/CMakeLists.txt b/regtest/ves/rt-bf-custom-transform/CMakeLists.txt new file mode 100644 index 0000000000..10da602724 --- /dev/null +++ b/regtest/ves/rt-bf-custom-transform/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-bf-custom-transform TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/ves/rt-bf-custom/CMakeLists.txt b/regtest/ves/rt-bf-custom/CMakeLists.txt new file mode 100644 index 0000000000..7afd2d03fe --- /dev/null +++ b/regtest/ves/rt-bf-custom/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-bf-custom TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" +]] ) diff --git a/regtest/ves/rt-bf-fourier/CMakeLists.txt b/regtest/ves/rt-bf-fourier/CMakeLists.txt new file mode 100644 index 0000000000..877b6bafa9 --- /dev/null +++ b/regtest/ves/rt-bf-fourier/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-fourier TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-gaussians-periodic/CMakeLists.txt b/regtest/ves/rt-bf-gaussians-periodic/CMakeLists.txt new file mode 100644 index 0000000000..0dc069744c --- /dev/null +++ b/regtest/ves/rt-bf-gaussians-periodic/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-gaussians-periodic TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-gaussians/CMakeLists.txt b/regtest/ves/rt-bf-gaussians/CMakeLists.txt new file mode 100644 index 0000000000..5355107825 --- /dev/null +++ b/regtest/ves/rt-bf-gaussians/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-gaussians TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-legendre-scaled/CMakeLists.txt b/regtest/ves/rt-bf-legendre-scaled/CMakeLists.txt new file mode 100644 index 0000000000..c1932ca2a7 --- /dev/null +++ b/regtest/ves/rt-bf-legendre-scaled/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-legendre-scaled TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-legendre/CMakeLists.txt b/regtest/ves/rt-bf-legendre/CMakeLists.txt new file mode 100644 index 0000000000..db5f1e34bb --- /dev/null +++ b/regtest/ves/rt-bf-legendre/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-legendre TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-powers/CMakeLists.txt b/regtest/ves/rt-bf-powers/CMakeLists.txt new file mode 100644 index 0000000000..c690345073 --- /dev/null +++ b/regtest/ves/rt-bf-powers/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-powers TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-sine/CMakeLists.txt b/regtest/ves/rt-bf-sine/CMakeLists.txt new file mode 100644 index 0000000000..fa47175eea --- /dev/null +++ b/regtest/ves/rt-bf-sine/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-sine TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-splines-periodic/CMakeLists.txt b/regtest/ves/rt-bf-splines-periodic/CMakeLists.txt new file mode 100644 index 0000000000..6471f7d796 --- /dev/null +++ b/regtest/ves/rt-bf-splines-periodic/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-splines-periodic TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-splines/CMakeLists.txt b/regtest/ves/rt-bf-splines/CMakeLists.txt new file mode 100644 index 0000000000..792b7442bc --- /dev/null +++ b/regtest/ves/rt-bf-splines/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-splines TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-wavelets-db/CMakeLists.txt b/regtest/ves/rt-bf-wavelets-db/CMakeLists.txt new file mode 100644 index 0000000000..c8ecad49dc --- /dev/null +++ b/regtest/ves/rt-bf-wavelets-db/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-wavelets-db TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-bf-wavelets-sym/CMakeLists.txt b/regtest/ves/rt-bf-wavelets-sym/CMakeLists.txt new file mode 100644 index 0000000000..da32445288 --- /dev/null +++ b/regtest/ves/rt-bf-wavelets-sym/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-bf-wavelets-sym TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-le-1d-biascutoff-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-biascutoff-restart/CMakeLists.txt new file mode 100644 index 0000000000..fbf3bfdc71 --- /dev/null +++ b/regtest/ves/rt-le-1d-biascutoff-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-biascutoff-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-biascutoff/CMakeLists.txt b/regtest/ves/rt-le-1d-biascutoff/CMakeLists.txt new file mode 100644 index 0000000000..a6c103065c --- /dev/null +++ b/regtest/ves/rt-le-1d-biascutoff/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-biascutoff TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-chebyshev-welltempered/CMakeLists.txt b/regtest/ves/rt-le-1d-chebyshev-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..7632ca801d --- /dev/null +++ b/regtest/ves/rt-le-1d-chebyshev-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-chebyshev-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-custom-fes-1-beta/CMakeLists.txt b/regtest/ves/rt-le-1d-custom-fes-1-beta/CMakeLists.txt new file mode 100644 index 0000000000..860cc07059 --- /dev/null +++ b/regtest/ves/rt-le-1d-custom-fes-1-beta/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-custom-fes-1-beta TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-custom-fes-1-kBT/CMakeLists.txt b/regtest/ves/rt-le-1d-custom-fes-1-kBT/CMakeLists.txt new file mode 100644 index 0000000000..baa78eed77 --- /dev/null +++ b/regtest/ves/rt-le-1d-custom-fes-1-kBT/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-custom-fes-1-kBT TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-custom-fes-2/CMakeLists.txt b/regtest/ves/rt-le-1d-custom-fes-2/CMakeLists.txt new file mode 100644 index 0000000000..1424af5d9d --- /dev/null +++ b/regtest/ves/rt-le-1d-custom-fes-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-custom-fes-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-gaussian/CMakeLists.txt b/regtest/ves/rt-le-1d-gaussian/CMakeLists.txt new file mode 100644 index 0000000000..9e4335921b --- /dev/null +++ b/regtest/ves/rt-le-1d-gaussian/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-gaussian TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-initial-coeffs-2/CMakeLists.txt b/regtest/ves/rt-le-1d-initial-coeffs-2/CMakeLists.txt new file mode 100644 index 0000000000..ce013e5245 --- /dev/null +++ b/regtest/ves/rt-le-1d-initial-coeffs-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-initial-coeffs-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-initial-coeffs/CMakeLists.txt b/regtest/ves/rt-le-1d-initial-coeffs/CMakeLists.txt new file mode 100644 index 0000000000..3a6bb98f29 --- /dev/null +++ b/regtest/ves/rt-le-1d-initial-coeffs/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-initial-coeffs TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/CMakeLists.txt b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..1b5ddd7965 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-legendre-scaled-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-legendre-welltempered/CMakeLists.txt b/regtest/ves/rt-le-1d-legendre-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..da77df6c9a --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-legendre-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-multibias-filenames/CMakeLists.txt b/regtest/ves/rt-le-1d-multibias-filenames/CMakeLists.txt new file mode 100644 index 0000000000..5acd3e79e9 --- /dev/null +++ b/regtest/ves/rt-le-1d-multibias-filenames/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-multibias-filenames TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-multibias-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-multibias-restart/CMakeLists.txt new file mode 100644 index 0000000000..003d12cbb0 --- /dev/null +++ b/regtest/ves/rt-le-1d-multibias-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-multibias-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-multibias/CMakeLists.txt b/regtest/ves/rt-le-1d-multibias/CMakeLists.txt new file mode 100644 index 0000000000..57284d5e8e --- /dev/null +++ b/regtest/ves/rt-le-1d-multibias/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-multibias TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-mwalkers-off/CMakeLists.txt b/regtest/ves/rt-le-1d-mwalkers-off/CMakeLists.txt new file mode 100644 index 0000000000..b16d19578e --- /dev/null +++ b/regtest/ves/rt-le-1d-mwalkers-off/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-mwalkers-off TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +]] ) diff --git a/regtest/ves/rt-le-1d-mwalkers-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-mwalkers-restart/CMakeLists.txt new file mode 100644 index 0000000000..b9c9b1a02f --- /dev/null +++ b/regtest/ves/rt-le-1d-mwalkers-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-mwalkers-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2" +]] ) diff --git a/regtest/ves/rt-le-1d-mwalkers-welltempered-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-mwalkers-welltempered-restart/CMakeLists.txt new file mode 100644 index 0000000000..ec0d71b5a1 --- /dev/null +++ b/regtest/ves/rt-le-1d-mwalkers-welltempered-restart/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-mwalkers-welltempered-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +]] ) diff --git a/regtest/ves/rt-le-1d-mwalkers/CMakeLists.txt b/regtest/ves/rt-le-1d-mwalkers/CMakeLists.txt new file mode 100644 index 0000000000..3ad63d4b36 --- /dev/null +++ b/regtest/ves/rt-le-1d-mwalkers/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-mwalkers TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 2 " +]] ) diff --git a/regtest/ves/rt-le-1d-opt-initial-coeffs/CMakeLists.txt b/regtest/ves/rt-le-1d-opt-initial-coeffs/CMakeLists.txt new file mode 100644 index 0000000000..c274e7d498 --- /dev/null +++ b/regtest/ves/rt-le-1d-opt-initial-coeffs/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-opt-initial-coeffs TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-outside/CMakeLists.txt b/regtest/ves/rt-le-1d-outside/CMakeLists.txt new file mode 100644 index 0000000000..670c924def --- /dev/null +++ b/regtest/ves/rt-le-1d-outside/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-outside TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-productcombination-welltempered/CMakeLists.txt b/regtest/ves/rt-le-1d-productcombination-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..b67681b836 --- /dev/null +++ b/regtest/ves/rt-le-1d-productcombination-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-productcombination-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-restart-start-afresh/CMakeLists.txt b/regtest/ves/rt-le-1d-restart-start-afresh/CMakeLists.txt new file mode 100644 index 0000000000..9dc1d135cb --- /dev/null +++ b/regtest/ves/rt-le-1d-restart-start-afresh/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-restart-start-afresh TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-static-bias-cutoff/CMakeLists.txt b/regtest/ves/rt-le-1d-static-bias-cutoff/CMakeLists.txt new file mode 100644 index 0000000000..d419e68329 --- /dev/null +++ b/regtest/ves/rt-le-1d-static-bias-cutoff/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-static-bias-cutoff TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-static-bias/CMakeLists.txt b/regtest/ves/rt-le-1d-static-bias/CMakeLists.txt new file mode 100644 index 0000000000..17058fa8a1 --- /dev/null +++ b/regtest/ves/rt-le-1d-static-bias/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-static-bias TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-uniform-2/CMakeLists.txt b/regtest/ves/rt-le-1d-uniform-2/CMakeLists.txt new file mode 100644 index 0000000000..f373ddbd33 --- /dev/null +++ b/regtest/ves/rt-le-1d-uniform-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-uniform-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-uniform-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-uniform-restart/CMakeLists.txt new file mode 100644 index 0000000000..faa101a88e --- /dev/null +++ b/regtest/ves/rt-le-1d-uniform-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-uniform-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-uniform/CMakeLists.txt b/regtest/ves/rt-le-1d-uniform/CMakeLists.txt new file mode 100644 index 0000000000..1fddbfbef9 --- /dev/null +++ b/regtest/ves/rt-le-1d-uniform/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-uniform TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-wavelets-optimization-threshold/CMakeLists.txt b/regtest/ves/rt-le-1d-wavelets-optimization-threshold/CMakeLists.txt new file mode 100644 index 0000000000..25d6d5a9bf --- /dev/null +++ b/regtest/ves/rt-le-1d-wavelets-optimization-threshold/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-wavelets-optimization-threshold TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.5f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.5f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered-final-targetdist-written-2/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered-final-targetdist-written-2/CMakeLists.txt new file mode 100644 index 0000000000..055f323aa9 --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered-final-targetdist-written-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-welltempered-final-targetdist-written-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered-final-targetdist-written/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered-final-targetdist-written/CMakeLists.txt new file mode 100644 index 0000000000..5c21529658 --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered-final-targetdist-written/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-welltempered-final-targetdist-written TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered-mpi/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered-mpi/CMakeLists.txt new file mode 100644 index 0000000000..0a48b417c2 --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-welltempered-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered-restart-mpi/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered-restart-mpi/CMakeLists.txt new file mode 100644 index 0000000000..07c878751b --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered-restart-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-1d-welltempered-restart-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered-restart/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered-restart/CMakeLists.txt new file mode 100644 index 0000000000..1f110c284c --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered-restart/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-welltempered-restart TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-1d-welltempered/CMakeLists.txt b/regtest/ves/rt-le-1d-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..f946db6132 --- /dev/null +++ b/regtest/ves/rt-le-1d-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-1d-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-fesproj/CMakeLists.txt b/regtest/ves/rt-le-2d-fesproj/CMakeLists.txt new file mode 100644 index 0000000000..c5bdbca5db --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-fesproj TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro " +]] ) diff --git a/regtest/ves/rt-le-2d-gaussian/CMakeLists.txt b/regtest/ves/rt-le-2d-gaussian/CMakeLists.txt new file mode 100644 index 0000000000..62323e0fc2 --- /dev/null +++ b/regtest/ves/rt-le-2d-gaussian/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-gaussian TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/CMakeLists.txt b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..3f60de3dd8 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-legendre-scaled-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-legendre-welltempered/CMakeLists.txt b/regtest/ves/rt-le-2d-legendre-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..81c9dd0d4d --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-legendre-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-linearcombination-welltempered/CMakeLists.txt b/regtest/ves/rt-le-2d-linearcombination-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..87841d8046 --- /dev/null +++ b/regtest/ves/rt-le-2d-linearcombination-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-linearcombination-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-mixedbasis-welltempered/CMakeLists.txt b/regtest/ves/rt-le-2d-mixedbasis-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..077e4e22e6 --- /dev/null +++ b/regtest/ves/rt-le-2d-mixedbasis-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-mixedbasis-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-output-mismatch-and-final-output/CMakeLists.txt b/regtest/ves/rt-le-2d-output-mismatch-and-final-output/CMakeLists.txt new file mode 100644 index 0000000000..082fb22b25 --- /dev/null +++ b/regtest/ves/rt-le-2d-output-mismatch-and-final-output/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-output-mismatch-and-final-output TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-outside-mwalkers/CMakeLists.txt b/regtest/ves/rt-le-2d-outside-mwalkers/CMakeLists.txt new file mode 100644 index 0000000000..acd393d368 --- /dev/null +++ b/regtest/ves/rt-le-2d-outside-mwalkers/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-2d-outside-mwalkers TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 3 " +MPIPROCS 3 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=3 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f --multi 3 " +]] ) diff --git a/regtest/ves/rt-le-2d-outside/CMakeLists.txt b/regtest/ves/rt-le-2d-outside/CMakeLists.txt new file mode 100644 index 0000000000..90abc344a3 --- /dev/null +++ b/regtest/ves/rt-le-2d-outside/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-outside TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-uniform-2/CMakeLists.txt b/regtest/ves/rt-le-2d-uniform-2/CMakeLists.txt new file mode 100644 index 0000000000..d06bf4bf6b --- /dev/null +++ b/regtest/ves/rt-le-2d-uniform-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-uniform-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-uniform/CMakeLists.txt b/regtest/ves/rt-le-2d-uniform/CMakeLists.txt new file mode 100644 index 0000000000..097b9ee56b --- /dev/null +++ b/regtest/ves/rt-le-2d-uniform/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-uniform TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-welltempered-mpi/CMakeLists.txt b/regtest/ves/rt-le-2d-welltempered-mpi/CMakeLists.txt new file mode 100644 index 0000000000..d72dbe5923 --- /dev/null +++ b/regtest/ves/rt-le-2d-welltempered-mpi/CMakeLists.txt @@ -0,0 +1,12 @@ +PLUMED_TEST(rt-le-2d-welltempered-mpi TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-le-2d-welltempered/CMakeLists.txt b/regtest/ves/rt-le-2d-welltempered/CMakeLists.txt new file mode 100644 index 0000000000..f07bd2cc90 --- /dev/null +++ b/regtest/ves/rt-le-2d-welltempered/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-le-2d-welltempered TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-md_le-1d-fourier-shifted/CMakeLists.txt b/regtest/ves/rt-md_le-1d-fourier-shifted/CMakeLists.txt new file mode 100644 index 0000000000..8f2d2884d1 --- /dev/null +++ b/regtest/ves/rt-md_le-1d-fourier-shifted/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-1d-fourier-shifted TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-fourier/CMakeLists.txt b/regtest/ves/rt-md_le-1d-fourier/CMakeLists.txt new file mode 100644 index 0000000000..d9f4333b7c --- /dev/null +++ b/regtest/ves/rt-md_le-1d-fourier/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-1d-fourier TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-2-replicas/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-2-replicas/CMakeLists.txt new file mode 100644 index 0000000000..f0e4bc02bb --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-2-replicas/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-2-replicas TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-frictions/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-frictions/CMakeLists.txt new file mode 100644 index 0000000000..7e517c088e --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-frictions/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-4-replicas-diff-frictions TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-inputcoeffs/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-inputcoeffs/CMakeLists.txt new file mode 100644 index 0000000000..e1f8ce80cb --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-inputcoeffs/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-4-replicas-diff-inputcoeffs TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-prefactors/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-prefactors/CMakeLists.txt new file mode 100644 index 0000000000..bbb1b1478f --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-prefactors/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-4-replicas-diff-prefactors TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-seeds/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-seeds/CMakeLists.txt new file mode 100644 index 0000000000..dede76caeb --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-seeds/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-4-replicas-diff-seeds TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-temps/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-temps/CMakeLists.txt new file mode 100644 index 0000000000..8e5686f945 --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-4-replicas-diff-temps/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-4-replicas-diff-temps TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi-5-replicas-diff-asymmetric-potentials/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi-5-replicas-diff-asymmetric-potentials/CMakeLists.txt new file mode 100644 index 0000000000..9973a536d3 --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi-5-replicas-diff-asymmetric-potentials/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi-5-replicas-diff-asymmetric-potentials TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 5 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=5 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d-mpi/CMakeLists.txt b/regtest/ves/rt-md_le-1d-mpi/CMakeLists.txt new file mode 100644 index 0000000000..f4e4256924 --- /dev/null +++ b/regtest/ves/rt-md_le-1d-mpi/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-1d-mpi TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 2 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=2 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-1d/CMakeLists.txt b/regtest/ves/rt-md_le-1d/CMakeLists.txt new file mode 100644 index 0000000000..4d70734152 --- /dev/null +++ b/regtest/ves/rt-md_le-1d/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-1d TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-2d-fourier-aladipep/CMakeLists.txt b/regtest/ves/rt-md_le-2d-fourier-aladipep/CMakeLists.txt new file mode 100644 index 0000000000..223d87baf0 --- /dev/null +++ b/regtest/ves/rt-md_le-2d-fourier-aladipep/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-2d-fourier-aladipep TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-2d-gen-template-coeffs-file/CMakeLists.txt b/regtest/ves/rt-md_le-2d-gen-template-coeffs-file/CMakeLists.txt new file mode 100644 index 0000000000..7418af4b5a --- /dev/null +++ b/regtest/ves/rt-md_le-2d-gen-template-coeffs-file/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-2d-gen-template-coeffs-file TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-2d-wolfe-quapp-mpi-4-replicas/CMakeLists.txt b/regtest/ves/rt-md_le-2d-wolfe-quapp-mpi-4-replicas/CMakeLists.txt new file mode 100644 index 0000000000..0472713668 --- /dev/null +++ b/regtest/ves/rt-md_le-2d-wolfe-quapp-mpi-4-replicas/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-md_le-2d-wolfe-quapp-mpi-4-replicas TYPE plumed +ARGS "ves_md_linearexpansion input" +MPIPROCS 4 +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +mpiprocs=4 +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-2d-wolfe-quapp-rotated/CMakeLists.txt b/regtest/ves/rt-md_le-2d-wolfe-quapp-rotated/CMakeLists.txt new file mode 100644 index 0000000000..f89798ef6d --- /dev/null +++ b/regtest/ves/rt-md_le-2d-wolfe-quapp-rotated/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-2d-wolfe-quapp-rotated TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-md_le-2d-wolfe-quapp/CMakeLists.txt b/regtest/ves/rt-md_le-2d-wolfe-quapp/CMakeLists.txt new file mode 100644 index 0000000000..f67287fc94 --- /dev/null +++ b/regtest/ves/rt-md_le-2d-wolfe-quapp/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-md_le-2d-wolfe-quapp TYPE plumed +ARGS "ves_md_linearexpansion input" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=plumed +arg="ves_md_linearexpansion input" + +]] ) diff --git a/regtest/ves/rt-opt-adam-amsgrad/CMakeLists.txt b/regtest/ves/rt-opt-adam-amsgrad/CMakeLists.txt new file mode 100644 index 0000000000..b434d6fc47 --- /dev/null +++ b/regtest/ves/rt-opt-adam-amsgrad/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-adam-amsgrad TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-adam/CMakeLists.txt b/regtest/ves/rt-opt-adam/CMakeLists.txt new file mode 100644 index 0000000000..55cad358d0 --- /dev/null +++ b/regtest/ves/rt-opt-adam/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-adam TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/CMakeLists.txt new file mode 100644 index 0000000000..0da88b749a --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver-2/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-exp-decaying-aver-2 TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/CMakeLists.txt new file mode 100644 index 0000000000..45be3e1125 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-exp-decaying-aver/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-exp-decaying-aver TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-maskfile/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-maskfile/CMakeLists.txt new file mode 100644 index 0000000000..575a0dfd27 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-maskfile/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-maskfile TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/CMakeLists.txt new file mode 100644 index 0000000000..c793fdc31b --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad-exp-decay/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-monitor-aver-grad-exp-decay TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/CMakeLists.txt new file mode 100644 index 0000000000..3177b2c753 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-aver-grad/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-monitor-aver-grad TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/CMakeLists.txt new file mode 100644 index 0000000000..ee2e1acf27 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd-monitor-inst-grad/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd-monitor-inst-grad TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-averaged-sgd/CMakeLists.txt b/regtest/ves/rt-opt-averaged-sgd/CMakeLists.txt new file mode 100644 index 0000000000..8a343e5738 --- /dev/null +++ b/regtest/ves/rt-opt-averaged-sgd/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-averaged-sgd TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-dummy/CMakeLists.txt b/regtest/ves/rt-opt-dummy/CMakeLists.txt new file mode 100644 index 0000000000..9a6722e48e --- /dev/null +++ b/regtest/ves/rt-opt-dummy/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-dummy TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-opt-robbinsmonro-sqd/CMakeLists.txt b/regtest/ves/rt-opt-robbinsmonro-sqd/CMakeLists.txt new file mode 100644 index 0000000000..5cc653a70c --- /dev/null +++ b/regtest/ves/rt-opt-robbinsmonro-sqd/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-opt-robbinsmonro-sqd TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " +]] ) diff --git a/regtest/ves/rt-output-fes-1d-targetdist/CMakeLists.txt b/regtest/ves/rt-output-fes-1d-targetdist/CMakeLists.txt new file mode 100644 index 0000000000..59d9225b81 --- /dev/null +++ b/regtest/ves/rt-output-fes-1d-targetdist/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-output-fes-1d-targetdist TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +]] ) diff --git a/regtest/ves/rt-output-fes-1d/CMakeLists.txt b/regtest/ves/rt-output-fes-1d/CMakeLists.txt new file mode 100644 index 0000000000..434a7cd142 --- /dev/null +++ b/regtest/ves/rt-output-fes-1d/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-output-fes-1d TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +]] ) diff --git a/regtest/ves/rt-output-fes-2d-targetdist/CMakeLists.txt b/regtest/ves/rt-output-fes-2d-targetdist/CMakeLists.txt new file mode 100644 index 0000000000..67173cca43 --- /dev/null +++ b/regtest/ves/rt-output-fes-2d-targetdist/CMakeLists.txt @@ -0,0 +1,10 @@ +PLUMED_TEST(rt-output-fes-2d-targetdist TYPE driver +ARGS "--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro conf.gro " +]] ) diff --git a/regtest/ves/rt-td-chi-squared/CMakeLists.txt b/regtest/ves/rt-td-chi-squared/CMakeLists.txt new file mode 100644 index 0000000000..f4ad2500fb --- /dev/null +++ b/regtest/ves/rt-td-chi-squared/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-chi-squared TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-chi/CMakeLists.txt b/regtest/ves/rt-td-chi/CMakeLists.txt new file mode 100644 index 0000000000..5a9e10368b --- /dev/null +++ b/regtest/ves/rt-td-chi/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-chi TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-custom/CMakeLists.txt b/regtest/ves/rt-td-custom/CMakeLists.txt new file mode 100644 index 0000000000..30dd38c988 --- /dev/null +++ b/regtest/ves/rt-td-custom/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-custom TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-exponential/CMakeLists.txt b/regtest/ves/rt-td-exponential/CMakeLists.txt new file mode 100644 index 0000000000..80de0defac --- /dev/null +++ b/regtest/ves/rt-td-exponential/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-exponential TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-exponentially-modified-gaussian/CMakeLists.txt b/regtest/ves/rt-td-exponentially-modified-gaussian/CMakeLists.txt new file mode 100644 index 0000000000..61ecfa7df6 --- /dev/null +++ b/regtest/ves/rt-td-exponentially-modified-gaussian/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-exponentially-modified-gaussian TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-force-normalization/CMakeLists.txt b/regtest/ves/rt-td-force-normalization/CMakeLists.txt new file mode 100644 index 0000000000..5acfce0f0e --- /dev/null +++ b/regtest/ves/rt-td-force-normalization/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-force-normalization TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-gaussian/CMakeLists.txt b/regtest/ves/rt-td-gaussian/CMakeLists.txt new file mode 100644 index 0000000000..cc24ff37f6 --- /dev/null +++ b/regtest/ves/rt-td-gaussian/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-gaussian TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-generalized-extreme-value/CMakeLists.txt b/regtest/ves/rt-td-generalized-extreme-value/CMakeLists.txt new file mode 100644 index 0000000000..49090d16a3 --- /dev/null +++ b/regtest/ves/rt-td-generalized-extreme-value/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-generalized-extreme-value TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-generalized-normal/CMakeLists.txt b/regtest/ves/rt-td-generalized-normal/CMakeLists.txt new file mode 100644 index 0000000000..e7f9561987 --- /dev/null +++ b/regtest/ves/rt-td-generalized-normal/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-generalized-normal TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-grid/CMakeLists.txt b/regtest/ves/rt-td-grid/CMakeLists.txt new file mode 100644 index 0000000000..6d8f7f4b3e --- /dev/null +++ b/regtest/ves/rt-td-grid/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-grid TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-linearcombination/CMakeLists.txt b/regtest/ves/rt-td-linearcombination/CMakeLists.txt new file mode 100644 index 0000000000..4df76a2cca --- /dev/null +++ b/regtest/ves/rt-td-linearcombination/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-linearcombination TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-modifiers/CMakeLists.txt b/regtest/ves/rt-td-modifiers/CMakeLists.txt new file mode 100644 index 0000000000..e17f660713 --- /dev/null +++ b/regtest/ves/rt-td-modifiers/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-modifiers TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-multicanonical-withcv/CMakeLists.txt b/regtest/ves/rt-td-multicanonical-withcv/CMakeLists.txt new file mode 100644 index 0000000000..18291a8600 --- /dev/null +++ b/regtest/ves/rt-td-multicanonical-withcv/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-multicanonical-withcv TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-multicanonical/CMakeLists.txt b/regtest/ves/rt-td-multicanonical/CMakeLists.txt new file mode 100644 index 0000000000..967aad08c1 --- /dev/null +++ b/regtest/ves/rt-td-multicanonical/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-multicanonical TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-multithermal-multibaric-withcv/CMakeLists.txt b/regtest/ves/rt-td-multithermal-multibaric-withcv/CMakeLists.txt new file mode 100644 index 0000000000..cdd4960f03 --- /dev/null +++ b/regtest/ves/rt-td-multithermal-multibaric-withcv/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-multithermal-multibaric-withcv TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-multithermal-multibaric/CMakeLists.txt b/regtest/ves/rt-td-multithermal-multibaric/CMakeLists.txt new file mode 100644 index 0000000000..5c705ea051 --- /dev/null +++ b/regtest/ves/rt-td-multithermal-multibaric/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-multithermal-multibaric TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-productcombination/CMakeLists.txt b/regtest/ves/rt-td-productcombination/CMakeLists.txt new file mode 100644 index 0000000000..d697a19df4 --- /dev/null +++ b/regtest/ves/rt-td-productcombination/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-productcombination TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-productdist+linearcombination/CMakeLists.txt b/regtest/ves/rt-td-productdist+linearcombination/CMakeLists.txt new file mode 100644 index 0000000000..c773f8b825 --- /dev/null +++ b/regtest/ves/rt-td-productdist+linearcombination/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-productdist+linearcombination TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-productdist/CMakeLists.txt b/regtest/ves/rt-td-productdist/CMakeLists.txt new file mode 100644 index 0000000000..aeea384abe --- /dev/null +++ b/regtest/ves/rt-td-productdist/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-productdist TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-shift-to-zero/CMakeLists.txt b/regtest/ves/rt-td-shift-to-zero/CMakeLists.txt new file mode 100644 index 0000000000..3724dc0562 --- /dev/null +++ b/regtest/ves/rt-td-shift-to-zero/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-shift-to-zero TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-uniform/CMakeLists.txt b/regtest/ves/rt-td-uniform/CMakeLists.txt new file mode 100644 index 0000000000..f11e99c460 --- /dev/null +++ b/regtest/ves/rt-td-uniform/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-uniform TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-td-vonmises/CMakeLists.txt b/regtest/ves/rt-td-vonmises/CMakeLists.txt new file mode 100644 index 0000000000..9e5dc404aa --- /dev/null +++ b/regtest/ves/rt-td-vonmises/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-td-vonmises TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) diff --git a/regtest/ves/rt-waveletgrid/CMakeLists.txt b/regtest/ves/rt-waveletgrid/CMakeLists.txt new file mode 100644 index 0000000000..1563bcd2bb --- /dev/null +++ b/regtest/ves/rt-waveletgrid/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-waveletgrid TYPE driver +ARGS "--plumed plumed.dat --noatoms" +MODULES ves +) +#the following variable is the original config file +set(originalConfig [[ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --noatoms" + +]] ) From 1a31534fa3d31c5bac422c8446caf380ce7bb7cc Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 12:00:37 +0200 Subject: [PATCH 152/182] cleaning run_ctest --- regtest/scripts/run_ctest | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index e0de9f7333..5bd4afc381 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -299,8 +299,6 @@ install (TARGETS exe EOF mkdir build { - echo "LD_LIBRARY_PATH->${LD_LIBRARY_PATH}" - echo "Plumed2_DIR->${Plumed2_DIR}" cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && cmake --build ./build && cmake --install ./build && @@ -352,7 +350,7 @@ check() { } #this settings make the pipe exit with failure code of any command -#so the program exits with the exit state of the scripta and not the +#so the program exits with the exit state of the script and not the #one of tee set -o pipefail { @@ -374,7 +372,7 @@ set -o pipefail export valgrind=env - while getopts "a:d:e:f:l:m:n:p:s:t:v" option; do + while getopts "a:d:e:f:l:m:n:p:t:v" option; do case "$option" in #the directory with the source of the ttest a) args=${OPTARG} ;; @@ -390,8 +388,6 @@ set -o pipefail m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; - #the plumed root directory - s) sourcedir=${OPTARG} ;; t) type=${OPTARG} ;; #activates valgrind v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; From bccd1c7e35866d44e76e3fee77475f7a84c1ccd6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 14:31:15 +0200 Subject: [PATCH 153/182] changed how the KERNEL and the LIB are exported i=for the regtests --- regtest/CMakeLists.txt | 11 ++++++++--- regtest/scripts/run_ctest | 41 +++++++++++++++++---------------------- src/CMakeLists.txt | 5 +++++ 3 files changed, 31 insertions(+), 26 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 8b00de585a..36d1e40b30 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -143,17 +143,22 @@ function(PLUMED_TEST test_name) endif() if(NOT STANDALONE_TESTS) - list(APPEND PLUMED_TEST_EXPORTVARIABLES "-ePlumed2_DIR=${CMAKE_BINARY_DIR}/src/cmake") - list(APPEND PLUMED_TEST_EXPORTVARIABLES "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}") + list(APPEND PLUMED_TEST_EXPORTVARIABLES + "-ePlumed2_DIR=${CMAKE_BINARY_DIR}/src/cmake" + "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}") set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") endif() + + list(APPEND PLUMED_TEST_EXPORTVARIABLES + "-ePLUMED_KERNEL=$" + "-ePLUMED_LIB=$" + ) add_test(NAME ${testname} COMMAND ${run_ctest} $ -t "${type}" -a "${args}" -d ${CMAKE_CURRENT_SOURCE_DIR} - -s ${CMAKE_SOURCE_DIR} ${popt} ${PLUMED_TEST_MPIPROCS} ${eopt} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 5bd4afc381..32a30e4bb5 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -91,12 +91,12 @@ setup() { for file in $extra_files; do #one of the following will fail is fhe file is not present if [[ -f ${dir}/$file ]]; then - #relative path + #relative path cp -fv "${dir}/$file" . else - #absolute path + #absolute path cp -fv "$file" . - fi + fi done root=$($plumed_nompi info --root) @@ -122,15 +122,10 @@ setup() { fi fi - if $plumed_nompi --is-installed; then - PLUMED_KERNEL="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}Kernel.$($plumed_nompi info --soext)" - PLUMED_LIB="$root/../lib${PLUMED_PROGRAM_NAME:-plumed}.$($plumed_nompi info --soext)" - else - PLUMED_KERNEL="$root/src/lib/libplumedKernel.$($plumed_nompi info --soext)" - PLUMED_LIB="$root/src/lib/libplumed.$($plumed_nompi info --soext)" - fi - export PLUMED_KERNEL - export PLUMED_LIB + #export PLUMED_KERNEL + #export PLUMED_LIB + #these exports should been made by the -e inputs + if [[ -x plumed_regtest_before ]]; then ./plumed_regtest_before fi @@ -277,10 +272,10 @@ run_make() { filesC=$(ls ./*.c 2>/dev/null) filesf90=$(ls ./*.f90 2>/dev/null) files=$(ls ./*.cpp ./*.f90 ./*.c 2>/dev/null) - if [[ -n ${filesf90} ]]; then + if [[ -n ${filesf90} ]]; then otherLang="${otherLang}enable_language (Fortran)\n" fi - if [[ -n ${filesC} ]] ; then + if [[ -n ${filesC} ]]; then otherLang="${otherLang}enable_language (C)\n" fi cat <CMakeLists.txt @@ -317,11 +312,11 @@ check() { new="${file%.reference}" echo "checking $new" if test -f "$new"; then - + fixzeroes "$file" cp "$new" "$new.zfix" fixzeroes "$new.zfix" - + DIFFOPT="" # this is to enforce ASCII check # I add this option since sometime on travis some of the diff files are not shown @@ -350,7 +345,7 @@ check() { } #this settings make the pipe exit with failure code of any command -#so the program exits with the exit state of the script and not the +#so the program exits with the exit state of the scripta and not the #one of tee set -o pipefail { @@ -377,11 +372,11 @@ set -o pipefail #the directory with the source of the ttest a) args=${OPTARG} ;; d) dir=${OPTARG} ;; - e) - name=${OPTARG%=*} - value=${OPTARG#*=} - export "${name}"="$value" - ;; + e) + name=${OPTARG%=*} + value=${OPTARG#*=} + export "${name}"="$value" + ;; f) extra_files=${OPTARG} ;; #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} ;; @@ -398,7 +393,7 @@ set -o pipefail esac done -cat < Date: Mon, 28 Aug 2023 15:33:15 +0200 Subject: [PATCH 154/182] More consistent export of Plumed2_DIR for the tests --- regtest/CMakeLists.txt | 5 +++-- regtest/scripts/run_ctest | 5 +++++ src/cmake/PlumedConfig.cmake.in | 2 ++ 3 files changed, 10 insertions(+), 2 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 36d1e40b30..e9694bb02b 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -11,6 +11,8 @@ if(NOT TARGET Plumed2::plumed_bin) #This sets up the environmental variable CMAKE_PREFIX_PATH in run_ctest #when testing in the build environment set(STANDALONE_TESTS ON) + else() + set (Plumed2_DIR "${CMAKE_BINARY_DIR}/src/cmake") endif() set(PLUMED_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}) @@ -144,12 +146,12 @@ function(PLUMED_TEST test_name) if(NOT STANDALONE_TESTS) list(APPEND PLUMED_TEST_EXPORTVARIABLES - "-ePlumed2_DIR=${CMAKE_BINARY_DIR}/src/cmake" "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}") set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") endif() list(APPEND PLUMED_TEST_EXPORTVARIABLES + "-ePlumed2_DIR=${Plumed2_DIR}" "-ePLUMED_KERNEL=$" "-ePLUMED_LIB=$" ) @@ -167,7 +169,6 @@ function(PLUMED_TEST test_name) ${PLUMED_TEST_NOT_STANDALONE} ${PLUMED_TEST_NOT_STANDALONELIB} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} - ) message("Adding test \"${testname}\"") diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 32a30e4bb5..c447c57e3b 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -299,6 +299,11 @@ EOF cmake --install ./build && $mpi $valgrind ./exe $arg } >out 2>err + if [[ -s err ]]; then + echo "####stderr contains:####" + cat err + echo "########################" + fi } check() { diff --git a/src/cmake/PlumedConfig.cmake.in b/src/cmake/PlumedConfig.cmake.in index 6f26f78b32..415bc3478f 100644 --- a/src/cmake/PlumedConfig.cmake.in +++ b/src/cmake/PlumedConfig.cmake.in @@ -18,4 +18,6 @@ include("${CMAKE_CURRENT_LIST_DIR}/PlumedUserMacros.cmake") #set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") #set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") +set(Plumed2_DIR "${CMAKE_CURRENT_LIST_DIR}") + check_required_components(Plumed2) From e5ff4d62e098ce46c4c6c06751d724b62451edd6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 15:52:05 +0200 Subject: [PATCH 155/182] simplemd tests now works as intetended --- regtest/scripts/run_ctest | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index c447c57e3b..0078a9614a 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -239,10 +239,10 @@ EOF } run_plumed() { - runcommand="$mpi $plumed" - echo "running \"$runcommand ${args} > out 2> err\"" + runcommand="${mpi:+${mpi} }${plumed} ${args}" + echo "running \"$runcommand > out 2> err\"" #here I need splitting - $runcommand ${args} >out 2>err + $runcommand > out 2>err returnvalue=$? if [[ -s err ]]; then echo "####stderr contains:####" @@ -258,8 +258,16 @@ run_driver() { } run_simplemd() { - args="simplemd ${args}" - run_plumed + runcommand="${mpi:+${mpi} }${plumed} simplemd" + echo "running \"$runcommand < in > out 2> err\"" + $runcommand < in > out 2>err + returnvalue=$? + if [[ -s err ]]; then + echo "####stderr contains:####" + cat err + echo "########################" + fi + return $returnvalue } run_sum_hills() { @@ -297,7 +305,7 @@ EOF cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && cmake --build ./build && cmake --install ./build && - $mpi $valgrind ./exe $arg + ${mpi} ${valgrind} ./exe $arg } >out 2>err if [[ -s err ]]; then echo "####stderr contains:####" @@ -383,7 +391,7 @@ set -o pipefail export "${name}"="$value" ;; f) extra_files=${OPTARG} ;; - #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something + #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} ;; m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; From c8b062b4816270181561a492f7e2ceb575d990a9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Mon, 28 Aug 2023 17:33:41 +0200 Subject: [PATCH 156/182] globs are now supported by run_ctest --- regtest/scripts/run_ctest | 18 +++++++++++++----- .../checkEXTRAFILES/CMakeLists.txt | 3 +++ .../Testing/Temporary/CTestCostData.txt | 1 + .../Testing/Temporary/LastTest.log | 3 +++ .../checkEXTRAFILES/filePresents.reference | 4 ++++ .../checkEXTRAFILES/plumed_regtest_after | 4 ++++ .../trajectories/checkStarFiles/absoluteGlob_1 | 0 .../checkStarFiles/absoluteGlob_two | 0 .../checkStarFiles/relativeGlob_II | 0 .../trajectories/checkStarFiles/relativeGlob_a | 0 10 files changed, 28 insertions(+), 5 deletions(-) create mode 100644 regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/CTestCostData.txt create mode 100644 regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/LastTest.log create mode 100644 regtest/trajectories/checkStarFiles/absoluteGlob_1 create mode 100644 regtest/trajectories/checkStarFiles/absoluteGlob_two create mode 100644 regtest/trajectories/checkStarFiles/relativeGlob_II create mode 100644 regtest/trajectories/checkStarFiles/relativeGlob_a diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 0078a9614a..77e8c05d0d 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -88,9 +88,17 @@ setup() { cp -f ${dir}/* . 2>/dev/null - for file in $extra_files; do - #one of the following will fail is fhe file is not present - if [[ -f ${dir}/$file ]]; then + IFS=" " read -r -a arr <<<"$extra_files" + + for file in "${arr[@]}"; do + if [[ "$file" =~ \* ]]; then + #this for unglobs both the relative and the absolute file + for f in ${dir}/${file} ${file}; do + if [[ -f ${f} ]]; then + cp -fv "${f}" . + fi + done + elif [[ -f ${dir}/$file ]]; then #relative path cp -fv "${dir}/$file" . else @@ -242,7 +250,7 @@ run_plumed() { runcommand="${mpi:+${mpi} }${plumed} ${args}" echo "running \"$runcommand > out 2> err\"" #here I need splitting - $runcommand > out 2>err + $runcommand >out 2>err returnvalue=$? if [[ -s err ]]; then echo "####stderr contains:####" @@ -260,7 +268,7 @@ run_driver() { run_simplemd() { runcommand="${mpi:+${mpi} }${plumed} simplemd" echo "running \"$runcommand < in > out 2> err\"" - $runcommand < in > out 2>err + $runcommand out 2>err returnvalue=$? if [[ -s err ]]; then echo "####stderr contains:####" diff --git a/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt b/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt index 0e521974e6..a3b76c9c68 100644 --- a/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt +++ b/regtest/testIntegrity/checkEXTRAFILES/CMakeLists.txt @@ -6,4 +6,7 @@ ${PLUMED_TEST_DIR}/trajectories/molfile_plugin/traj.dcd ${PLUMED_TEST_DIR}/trajectories/molfile_plugin/test0.pdb ../../trajectories/molfile_plugin/test1.pdb ../../trajectories/molfile_plugin/diala.pdb +#these commands checks that the globs work +../../trajectories/checkStarFiles/relativeGlob_* +${PLUMED_TEST_DIR}/trajectories/checkStarFiles/absoluteGlob_* ) diff --git a/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/CTestCostData.txt b/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/CTestCostData.txt new file mode 100644 index 0000000000..ed97d539c0 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/CTestCostData.txt @@ -0,0 +1 @@ +--- diff --git a/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/LastTest.log b/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/LastTest.log new file mode 100644 index 0000000000..d0cfbe6da9 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILES/Testing/Temporary/LastTest.log @@ -0,0 +1,3 @@ +Start testing: Aug 28 17:11 CEST +---------------------------------------------------------- +End testing: Aug 28 17:11 CEST diff --git a/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference b/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference index 855b1618af..9ee1783450 100644 --- a/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference +++ b/regtest/testIntegrity/checkEXTRAFILES/filePresents.reference @@ -2,3 +2,7 @@ traj.dcd test0.pdb test1.pdb diala.pdb +relativeGlob_a +relativeGlob_II +absoluteGlob_1 +absoluteGlob_two diff --git a/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after b/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after index 1ff5df3b45..d1e1a5dfd0 100755 --- a/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after +++ b/regtest/testIntegrity/checkEXTRAFILES/plumed_regtest_after @@ -4,4 +4,8 @@ ls test0.pdb ls test1.pdb ls diala.pdb + ls relativeGlob_a + ls relativeGlob_II + ls absoluteGlob_1 + ls absoluteGlob_two } > filePresents \ No newline at end of file diff --git a/regtest/trajectories/checkStarFiles/absoluteGlob_1 b/regtest/trajectories/checkStarFiles/absoluteGlob_1 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/checkStarFiles/absoluteGlob_two b/regtest/trajectories/checkStarFiles/absoluteGlob_two new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/checkStarFiles/relativeGlob_II b/regtest/trajectories/checkStarFiles/relativeGlob_II new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/checkStarFiles/relativeGlob_a b/regtest/trajectories/checkStarFiles/relativeGlob_a new file mode 100644 index 0000000000..e69de29bb2 From 9010e965ea91ee368876162f326185e717c3e1f0 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 10:33:39 +0200 Subject: [PATCH 157/182] making the test more checkable --- regtest/CMakeLists.txt | 23 ++- regtest/scripts/run_ctest | 158 ++++-------------- .../checkEXPORTVARIABLES/CMakeLists.txt | 4 +- .../checkEXTRAFILES/CMakeLists.txt | 4 +- .../testIntegrity/checkMODULES/CMakeLists.txt | 4 +- .../checkMODULESFAIL/CMakeLists.txt | 4 +- .../testIntegrity/checkNEEDS/CMakeLists.txt | 4 +- 7 files changed, 50 insertions(+), 151 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index e9694bb02b..81b8c66de9 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -27,6 +27,7 @@ set(PLUMED_TEST_KNOWN_TYPES sum_hills make plumed + nothing#special comand to not make plumed run (and use only plumed_regtest_before/after and plumed_custom_skip) #python ) @@ -86,7 +87,9 @@ function(PLUMED_TEST test_name) cmake_parse_arguments(PARSE_ARGV 1 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) - set(args ${PLUMED_TEST_ARGS}) + if(PLUMED_TEST_ARGS) + set(PLUMED_TEST_ARGS "-a\"${PLUMED_TEST_ARGS}\"") + endif(PLUMED_TEST_ARGS) set(testname ${TEST_DIR}-${test_name}) set(type ${PLUMED_TEST_TYPE}) #message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") @@ -104,14 +107,16 @@ function(PLUMED_TEST test_name) endif() #TODO: export PLUMED_STACK_TRACE=no the export!!!! if(PLUMED_TEST_MPIPROCS) - set(PLUMED_TEST_MPIPROCS "${PLUMED_TEST_MPIPROCS}") - set(popt "-p") + set(PLUMED_TEST_MPIPROCS "-p${PLUMED_TEST_MPIPROCS}") endif() if(PLUMED_TEST_EXTRAFILES) - list(JOIN PLUMED_TEST_EXTRAFILES " " t) + set (t) + foreach(extra IN LISTS PLUMED_TEST_EXTRAFILES) + list(APPEND t "-f${extra}" ) + endforeach(extra) set (PLUMED_TEST_EXTRAFILES ${t}) - set (eopt "-f") endif() + if(PLUMED_TEST_NEEDS) list(JOIN PLUMED_TEST_NEEDS " " t) set (PLUMED_TEST_NEEDS ${t}) @@ -157,17 +162,17 @@ function(PLUMED_TEST test_name) ) add_test(NAME ${testname} COMMAND ${run_ctest} - $ -t "${type}" - -a "${args}" + ${PLUMED_TEST_ARGS} -d ${CMAKE_CURRENT_SOURCE_DIR} - ${popt} ${PLUMED_TEST_MPIPROCS} - ${eopt} ${PLUMED_TEST_EXTRAFILES} + ${PLUMED_TEST_MPIPROCS} + ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} ${mopt} ${PLUMED_TEST_MODULES} ${PLUMED_TEST_EXPORTVARIABLES} ${PLUMED_TEST_NOT_STANDALONE} ${PLUMED_TEST_NOT_STANDALONELIB} + $ WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) message("Adding test \"${testname}\"") diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 77e8c05d0d..7af4e29d9a 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -11,7 +11,7 @@ fixzeroes() { } -setupAndCheckMPI() { +checkMPI() { if ((mpiprocs > 0)); then if $plumed_nompi config -q mpiexec; then @@ -88,9 +88,7 @@ setup() { cp -f ${dir}/* . 2>/dev/null - IFS=" " read -r -a arr <<<"$extra_files" - - for file in "${arr[@]}"; do + for file in "${extra_files[@]}"; do if [[ "$file" =~ \* ]]; then #this for unglobs both the relative and the absolute file for f in ${dir}/${file} ${file}; do @@ -139,113 +137,6 @@ setup() { fi } -other() { - case "$type" in - simplemd) - test -f in || { - echo "FAILURE: in file not present" - return 1 - } - $mpi $valgrind $plumed simplemd out 2>err - ;; - driver) - $mpi $valgrind $plumed driver $args >out 2>err - ;; - sum_hills) - $mpi $valgrind $plumed sum_hills $args >out 2>err - ;; - make) - $plumed_nompi --is-installed || ln -s "$root/src" plumed - if test "$plumed_language" = fortran || test "$plumed_language" = fortran08 || test "$plumed_language" = c; then - cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.shared" ../../../scripts/exe.make >Makefile - else - cat <($plumed_nompi info --configuration) "$root/src/lib/Plumed.inc.static" ../../../scripts/exe.make >Makefile - fi - if test "$plumed_language" = fortran || test "$plumed_language" = fortran08; then - if make print-fortran | grep "FC=$" 1>/dev/null; then - echo "NOT_APPLICABLE (FC NOT FOUND)" - return 2 - else - if test "$plumed_language" = fortran08; then - cat >__test_fortran08.f90 <err | grep SUCCESS=YES 1>/dev/null; then - make exe-fortran08 1>out 2>err - else - echo "NOT_APPLICABLE (FC does not support f2008)" - return 2 - fi - else - make exe-fortran 1>out 2>err - fi - fi - elif test "$plumed_language" = c || test "$plumed_language" = c11; then - if test "$plumed_language" = c11; then - cat >__test_c11.c <err | grep SUCCESS=YES 1>/dev/null; then - rm __test_c11.c - make exe-c 1>out 2>err - else - echo "NOT_APPLICABLE (CC does not support c11)" - return 2 - fi - else - make exe-c 1>out 2>err - fi - else - make exe 1>out 2>err - fi - $mpi $valgrind ./exe $args >>out 2>>err - ;; - plumed) - $mpi $valgrind $plumed $args >out 2>err - ;; - python) - # make sure the right python module is in the path based on plumed root - PYTHONPATH="$root/python:$PYTHONPATH" $($plumed_nompi config python_bin) $arg >out 2>err - ;; - *) - echo "FAILURE: unknown test type \"${type}\"" - return 1 - ;; - esac - exitcode="$?" - if test $exitcode -ne 0; then - echo "FAILURE: exit code $exitcode" - return 1 - fi - -} - run_plumed() { runcommand="${mpi:+${mpi} }${plumed} ${args}" echo "running \"$runcommand > out 2> err\"" @@ -260,6 +151,10 @@ run_plumed() { return $returnvalue } +run_nothing() { + return 0 +} + run_driver() { args="driver ${args}" run_plumed @@ -374,31 +269,26 @@ set -o pipefail PATH="$PLUMED_PREPEND_PATH:$PATH" fi - # this is the executable used for running the tests: - plumed=$1 - shift 1 - # this is the executable used for getting the configuration: - plumed_nompi="$plumed --no-mpi" - mpi="" args="" plumed_modules="" plumed_needs="" - extra_files="" - - export valgrind=env - + extra_files=() + valgrind="env" + while getopts "a:d:e:f:l:m:n:p:t:v" option; do + #echo "$option -> ${OPTARG}" case "$option" in - #the directory with the source of the ttest + #the a) args=${OPTARG} ;; + #the directory with the source of the test d) dir=${OPTARG} ;; e) name=${OPTARG%=*} value=${OPTARG#*=} export "${name}"="$value" ;; - f) extra_files=${OPTARG} ;; + f) extra_files+=("${OPTARG}") ;; #${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} expands to :${LD_LIBRARY_PATH} if LD_LIBRARY_PATH contains something l) export LD_LIBRARY_PATH=${OPTARG}${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}} ;; m) plumed_modules=${OPTARG} ;; @@ -413,18 +303,32 @@ set -o pipefail ;; esac done - + #this removes the options from the arguments + shift $((OPTIND - 1)) + # this is the executable used for running the tests: + plumed=$1 + # this is the executable used for getting the configuration: + plumed_nompi="$plumed --no-mpi" cat < Date: Tue, 29 Aug 2023 10:44:26 +0200 Subject: [PATCH 158/182] added test for the mpi variable --- regtest/scripts/run_ctest | 8 ++++---- regtest/testIntegrity/checkMPI/CMakeLists.txt | 5 +++++ .../testIntegrity/checkMPI/plumed_regtest_after | 15 +++++++++++++++ .../checkMPI/referenceFile.reference | 2 ++ 4 files changed, 26 insertions(+), 4 deletions(-) create mode 100644 regtest/testIntegrity/checkMPI/CMakeLists.txt create mode 100755 regtest/testIntegrity/checkMPI/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkMPI/referenceFile.reference diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 7af4e29d9a..de909d94ce 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -44,12 +44,12 @@ checkDependencies() { if ! $plumed_nompi config -q has $need; then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then - echo "NOT_APPLICABLE ($need NOT ENABLED)" + echo "NOT_APPLICABLE (\"$need\" NOT ENABLED)" else echo "SKIP_ON_TRAVIS found!" fi else - echo "NOT_APPLICABLE ($need NOT ENABLED)" + echo "NOT_APPLICABLE (\"$need\" NOT ENABLED)" fi return 125 fi @@ -60,12 +60,12 @@ checkDependencies() { if ! $plumed_nompi config -q module $module; then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then - echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + echo "NOT_APPLICABLE (\"$module\" MODULE NOT INSTALLED)" else echo "SKIP_ON_TRAVIS found!" fi else - echo "NOT_APPLICABLE ($module MODULE NOT INSTALLED)" + echo "NOT_APPLICABLE (\"$module\" MODULE NOT INSTALLED)" fi return 125 fi diff --git a/regtest/testIntegrity/checkMPI/CMakeLists.txt b/regtest/testIntegrity/checkMPI/CMakeLists.txt new file mode 100644 index 0000000000..db6f8f50a2 --- /dev/null +++ b/regtest/testIntegrity/checkMPI/CMakeLists.txt @@ -0,0 +1,5 @@ + +PLUMED_TEST(checkMPI TYPE nothing +#the number is not realistic, becasue mpi should not be called (this is a 'nothing' test type) +MPIPROCS 9710 +) diff --git a/regtest/testIntegrity/checkMPI/plumed_regtest_after b/regtest/testIntegrity/checkMPI/plumed_regtest_after new file mode 100755 index 0000000000..8d92b5b224 --- /dev/null +++ b/regtest/testIntegrity/checkMPI/plumed_regtest_after @@ -0,0 +1,15 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest +mpiassigned=false +ncoresPassed=false +if [[ $mpi != 9710 ]]; then + mpiassigned=true +fi +if [[ $mpi = *9710* ]]; then + ncoresPassed=true +fi +cat << EOF > referenceFile +the mpi variable should not be 9710:${mpiassigned} +the mpi variable should contain the correct number of cores:${ncoresPassed} +EOF + diff --git a/regtest/testIntegrity/checkMPI/referenceFile.reference b/regtest/testIntegrity/checkMPI/referenceFile.reference new file mode 100644 index 0000000000..4d872d3305 --- /dev/null +++ b/regtest/testIntegrity/checkMPI/referenceFile.reference @@ -0,0 +1,2 @@ +the mpi variable should not be 9710:true +the mpi variable should contain the correct number of cores:true From 2088cc786993ee601fb8604a591234f46ba9e3a6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 10:55:21 +0200 Subject: [PATCH 159/182] added a check for arguments --- regtest/CMakeLists.txt | 2 +- regtest/testIntegrity/checkARGS/CMakeLists.txt | 3 +++ regtest/testIntegrity/checkARGS/arguments.reference | 1 + regtest/testIntegrity/checkARGS/plumed_regtest_after | 11 +++++++++++ 4 files changed, 16 insertions(+), 1 deletion(-) create mode 100644 regtest/testIntegrity/checkARGS/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkARGS/arguments.reference create mode 100755 regtest/testIntegrity/checkARGS/plumed_regtest_after diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 81b8c66de9..4657d8907f 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -88,7 +88,7 @@ function(PLUMED_TEST test_name) "${multiValueArgs}" ) if(PLUMED_TEST_ARGS) - set(PLUMED_TEST_ARGS "-a\"${PLUMED_TEST_ARGS}\"") + set(PLUMED_TEST_ARGS "-a${PLUMED_TEST_ARGS}") endif(PLUMED_TEST_ARGS) set(testname ${TEST_DIR}-${test_name}) set(type ${PLUMED_TEST_TYPE}) diff --git a/regtest/testIntegrity/checkARGS/CMakeLists.txt b/regtest/testIntegrity/checkARGS/CMakeLists.txt new file mode 100644 index 0000000000..06e6815b98 --- /dev/null +++ b/regtest/testIntegrity/checkARGS/CMakeLists.txt @@ -0,0 +1,3 @@ +PLUMED_TEST(checkARGS TYPE nothing +ARGS "a beautiful collection of arguments with quotes" +) diff --git a/regtest/testIntegrity/checkARGS/arguments.reference b/regtest/testIntegrity/checkARGS/arguments.reference new file mode 100644 index 0000000000..d24fc32923 --- /dev/null +++ b/regtest/testIntegrity/checkARGS/arguments.reference @@ -0,0 +1 @@ +arguments are passed correcly diff --git a/regtest/testIntegrity/checkARGS/plumed_regtest_after b/regtest/testIntegrity/checkARGS/plumed_regtest_after new file mode 100755 index 0000000000..ad3483bf4e --- /dev/null +++ b/regtest/testIntegrity/checkARGS/plumed_regtest_after @@ -0,0 +1,11 @@ +#!/bin/bash +#I expect the following variables to be exported in run_ctest + +{ + if [[ "$args" = "a beautiful collection of arguments with quotes" ]]; then + echo "arguments are passed correcly" + else + echo "arguments are NOT passed correcly" + fi +} > arguments + From 4ee0495f14fbf7637491aa4a6776743bcca1850e Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 11:10:42 +0200 Subject: [PATCH 160/182] now run_test should be clearer --- regtest/CMakeLists.txt | 17 +++++++---------- regtest/scripts/run_ctest | 4 ++-- 2 files changed, 9 insertions(+), 12 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 4657d8907f..672679513d 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -91,17 +91,16 @@ function(PLUMED_TEST test_name) set(PLUMED_TEST_ARGS "-a${PLUMED_TEST_ARGS}") endif(PLUMED_TEST_ARGS) set(testname ${TEST_DIR}-${test_name}) - set(type ${PLUMED_TEST_TYPE}) #message("Test ${testname}::extra:${PLUMED_TEST_EXTRAFILES}") if(NOT PLUMED_TEST_TYPE) message(FATAL_ERROR "Test ${testname}::Test need TYPE to be indicated") endif() - list(FIND PLUMED_TEST_KNOWN_TYPES ${type} TYPE_KNOWN) + list(FIND PLUMED_TEST_KNOWN_TYPES ${PLUMED_TEST_TYPE} TYPE_KNOWN) if(TYPE_KNOWN EQUAL -1) # message(WARNING #FATAL_ERROR - # "Test ${testname}::Test TYPE \"${type}\" is not in the " + # "Test ${testname}::Test TYPE \"${PLUMED_TEST_TYPE}\" is not in the " # "supported list \"${PLUMED_TEST_KNOWN_TYPES}\"") return() endif() @@ -119,14 +118,12 @@ function(PLUMED_TEST test_name) if(PLUMED_TEST_NEEDS) list(JOIN PLUMED_TEST_NEEDS " " t) - set (PLUMED_TEST_NEEDS ${t}) - set (nopt "-n") + set (PLUMED_TEST_NEEDS -n${t}) endif() if(PLUMED_TEST_MODULES) list(JOIN PLUMED_TEST_MODULES " " t) - set (PLUMED_TEST_MODULES ${t}) - set (mopt "-m") + set (PLUMED_TEST_MODULES -m${t}) endif() if(PLUMED_TEST_EXPORTVARIABLES) @@ -162,9 +159,8 @@ function(PLUMED_TEST test_name) ) add_test(NAME ${testname} COMMAND ${run_ctest} - -t "${type}" ${PLUMED_TEST_ARGS} - -d ${CMAKE_CURRENT_SOURCE_DIR} + -d${CMAKE_CURRENT_SOURCE_DIR} ${PLUMED_TEST_MPIPROCS} ${PLUMED_TEST_EXTRAFILES} ${nopt} ${PLUMED_TEST_NEEDS} @@ -173,11 +169,12 @@ function(PLUMED_TEST test_name) ${PLUMED_TEST_NOT_STANDALONE} ${PLUMED_TEST_NOT_STANDALONELIB} $ + ${PLUMED_TEST_TYPE} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) message("Adding test \"${testname}\"") - LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR} ${type}) + LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR} ${PLUMED_TEST_TYPE}) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index de909d94ce..8964c87dea 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -276,7 +276,7 @@ set -o pipefail extra_files=() valgrind="env" - while getopts "a:d:e:f:l:m:n:p:t:v" option; do + while getopts "a:d:e:f:l:m:n:p:v" option; do #echo "$option -> ${OPTARG}" case "$option" in #the @@ -294,7 +294,6 @@ set -o pipefail m) plumed_modules=${OPTARG} ;; n) plumed_needs=${OPTARG} ;; p) mpiprocs=${OPTARG} ;; - t) type=${OPTARG} ;; #activates valgrind v) valgrind="valgrind --leak-check=full --track-origins=yes" ;; *) @@ -307,6 +306,7 @@ set -o pipefail shift $((OPTIND - 1)) # this is the executable used for running the tests: plumed=$1 + type=$2 # this is the executable used for getting the configuration: plumed_nompi="$plumed --no-mpi" cat < Date: Tue, 29 Aug 2023 11:35:10 +0200 Subject: [PATCH 161/182] some tests slipped through the gitignore --- regtest/.gitignore | 2 ++ regtest/fisst/CMakeLists.txt | 11 +++++++++++ regtest/fisst/rt-fisst-basic/CMakeLists.txt | 13 +++++++++++++ regtest/fisst/rt-fisst-weightdist/CMakeLists.txt | 13 +++++++++++++ regtest/piv/CMakeLists.txt | 11 +++++++++++ regtest/piv/rt-piv-derivatives/CMakeLists.txt | 11 +++++++++++ .../piv/rt-piv-derivatives_onlycross/CMakeLists.txt | 11 +++++++++++ .../rt-piv-derivatives_onlydirect/CMakeLists.txt | 11 +++++++++++ regtest/piv/rt-piv-distance/CMakeLists.txt | 11 +++++++++++ .../piv/rt-piv-distance_onlycross/CMakeLists.txt | 11 +++++++++++ .../piv/rt-piv-distance_onlydirect/CMakeLists.txt | 11 +++++++++++ 11 files changed, 116 insertions(+) create mode 100644 regtest/fisst/CMakeLists.txt create mode 100644 regtest/fisst/rt-fisst-basic/CMakeLists.txt create mode 100644 regtest/fisst/rt-fisst-weightdist/CMakeLists.txt create mode 100644 regtest/piv/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-derivatives/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-derivatives_onlycross/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-derivatives_onlydirect/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-distance/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-distance_onlycross/CMakeLists.txt create mode 100644 regtest/piv/rt-piv-distance_onlydirect/CMakeLists.txt diff --git a/regtest/.gitignore b/regtest/.gitignore index e9e6e2dcd6..371d6136b2 100644 --- a/regtest/.gitignore +++ b/regtest/.gitignore @@ -34,6 +34,8 @@ !/pytorch !/membranefusion !/testIntegrity +!/piv +!/fisst # These files we just want to ignore completely tmp report.txt diff --git a/regtest/fisst/CMakeLists.txt b/regtest/fisst/CMakeLists.txt new file mode 100644 index 0000000000..6310f0a333 --- /dev/null +++ b/regtest/fisst/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-fisst) +set(TEST_DIR "fisst") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/fisst/rt-fisst-basic/CMakeLists.txt b/regtest/fisst/rt-fisst-basic/CMakeLists.txt new file mode 100644 index 0000000000..02148a7df7 --- /dev/null +++ b/regtest/fisst/rt-fisst-basic/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-fisst-basic TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --kt 0.593" +MODULES fisst +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=fisst +arg="--plumed plumed.dat --ixyz trajectory.xyz --kt 0.593" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/fisst/rt-fisst-weightdist/CMakeLists.txt b/regtest/fisst/rt-fisst-weightdist/CMakeLists.txt new file mode 100644 index 0000000000..8c6e7a77b7 --- /dev/null +++ b/regtest/fisst/rt-fisst-weightdist/CMakeLists.txt @@ -0,0 +1,13 @@ +PLUMED_TEST(rt-fisst-weightdist TYPE driver +ARGS "--plumed plumed.dat --ixyz trajectory.xyz --kt 0.593" +MODULES fisst +EXTRAFILES ../../trajectories/trajectory.xyz +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=fisst +arg="--plumed plumed.dat --ixyz trajectory.xyz --kt 0.593" +extra_files="../../trajectories/trajectory.xyz" + +]] ) diff --git a/regtest/piv/CMakeLists.txt b/regtest/piv/CMakeLists.txt new file mode 100644 index 0000000000..71bb172f27 --- /dev/null +++ b/regtest/piv/CMakeLists.txt @@ -0,0 +1,11 @@ +enable_testing() + +project(regtest-piv) +set(TEST_DIR "piv") +FILE(GLOB children RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/*) +FOREACH(child ${children}) + IF(IS_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/${child} AND + EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${child}/CMakeLists.txt) + add_subdirectory(${child}) + ENDIF() +ENDFOREACH() diff --git a/regtest/piv/rt-piv-derivatives/CMakeLists.txt b/regtest/piv/rt-piv-derivatives/CMakeLists.txt new file mode 100644 index 0000000000..4144a37358 --- /dev/null +++ b/regtest/piv/rt-piv-derivatives/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-derivatives TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice8.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice8.pdb" + +]] ) diff --git a/regtest/piv/rt-piv-derivatives_onlycross/CMakeLists.txt b/regtest/piv/rt-piv-derivatives_onlycross/CMakeLists.txt new file mode 100644 index 0000000000..11cc7eef3f --- /dev/null +++ b/regtest/piv/rt-piv-derivatives_onlycross/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-derivatives_onlycross TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice8.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice8.pdb" + +]] ) diff --git a/regtest/piv/rt-piv-derivatives_onlydirect/CMakeLists.txt b/regtest/piv/rt-piv-derivatives_onlydirect/CMakeLists.txt new file mode 100644 index 0000000000..191228ae19 --- /dev/null +++ b/regtest/piv/rt-piv-derivatives_onlydirect/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-derivatives_onlydirect TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice8.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice8.pdb" + +]] ) diff --git a/regtest/piv/rt-piv-distance/CMakeLists.txt b/regtest/piv/rt-piv-distance/CMakeLists.txt new file mode 100644 index 0000000000..c1f01f6cf0 --- /dev/null +++ b/regtest/piv/rt-piv-distance/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-distance TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice.pdb" + +]] ) diff --git a/regtest/piv/rt-piv-distance_onlycross/CMakeLists.txt b/regtest/piv/rt-piv-distance_onlycross/CMakeLists.txt new file mode 100644 index 0000000000..82f36ceb6b --- /dev/null +++ b/regtest/piv/rt-piv-distance_onlycross/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-distance_onlycross TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice.pdb" + +]] ) diff --git a/regtest/piv/rt-piv-distance_onlydirect/CMakeLists.txt b/regtest/piv/rt-piv-distance_onlydirect/CMakeLists.txt new file mode 100644 index 0000000000..6db25574c7 --- /dev/null +++ b/regtest/piv/rt-piv-distance_onlydirect/CMakeLists.txt @@ -0,0 +1,11 @@ +PLUMED_TEST(rt-piv-distance_onlydirect TYPE driver +ARGS "--plumed plumed.dat --mf_pdb Ice.pdb" +MODULES piv +) +#the following variable is the original config file +set(originalConfig [[ +type=driver +plumed_modules=piv +arg="--plumed plumed.dat --mf_pdb Ice.pdb" + +]] ) From e407be207d87b16a8ef6744d3f30c837f37843e2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 12:56:43 +0200 Subject: [PATCH 162/182] creating an artifact with test results --- .github/workflows/cmakeAndTest.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index dccd9e3cec..a41a899939 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -48,3 +48,9 @@ jobs: working-directory: ${{github.workspace}}/build run: ctest -j4 --output-on-failure + + - name: Archive test results + uses: actions/upload-artifact@v3 + with: + name: testResults + path: ${{github.workspace}}/build/Testing/Temporary/LastTest.log From 8827e93e0cefb346d3bb6c24c7098d1ed85211e6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 13:18:09 +0200 Subject: [PATCH 163/182] coercing the artefact creation --- .github/workflows/cmakeAndTest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index a41a899939..774ce8581c 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -51,6 +51,7 @@ jobs: - name: Archive test results uses: actions/upload-artifact@v3 + if: always() with: name: testResults path: ${{github.workspace}}/build/Testing/Temporary/LastTest.log From 1dc6780df64686b1eba7aee97c8cb72744657b6c Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 14:56:10 +0200 Subject: [PATCH 164/182] now the allmodules_* options work as intended also on the first cmake run --- regtest/CMakeLists.txt | 4 +- src/CMakeLists.txt | 65 ++++++++++++++++++------------- src/cmake/plumedCMakeMacros.cmake | 9 ++++- 3 files changed, 47 insertions(+), 31 deletions(-) diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 672679513d..413d3d1540 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -172,9 +172,9 @@ function(PLUMED_TEST test_name) ${PLUMED_TEST_TYPE} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) - message("Adding test \"${testname}\"") + #message("Adding test \"${testname}\"") - LIST(APPEND PLUMED_TEST_LABELS ${TEST_DIR} ${PLUMED_TEST_TYPE}) + LIST(APPEND PLUMED_TEST_LABELS dir-${TEST_DIR} type-${PLUMED_TEST_TYPE}) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index ecddfd1858..7d22f90e52 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -121,38 +121,47 @@ foreach(dir ${execDirs}) add_subdirectory(${dir}) endforeach(dir ${execDirs}) +if(DEFINED CACHE{module_core}) + #module_core will not be present on the first run: + #allmodules_activate will act on the cache correctly during the module declaration + if(allmodules_activate) + message("All module will be forced ON") + foreach(dir ${module_dirs}) + if(${module_default_${dir}} STREQUAL "always") + continue() + else() + set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) + endif() + endforeach(dir ${module_dirs}) + endif() + + if(allmodules_default) + message("All module will be forced to their default status") + foreach(dir ${module_dirs}) + if(${module_default_${dir}} STREQUAL "always") + continue() + else() + set(module_${dir} ${module_default_${dir}} CACHE BOOL "activate module ${dir}" FORCE) + endif() + endforeach(dir ${module_dirs}) + endif() + else() + if(allmodules_activate) + message("All module will be activated") + endif() +endif(DEFINED CACHE{module_core}) + foreach(dir ${module_dirs}) add_subdirectory(${dir}) endforeach(dir ${module_dirs}) -if(allmodules_activate) - message("All module will be forced ON") - foreach(dir ${module_dirs}) - if(${module_default_${dir}} STREQUAL "always") - continue() - else() - set(module_${dir} ON CACHE BOOL "activate module ${dir}" FORCE) - endif() - endforeach(dir ${module_dirs}) - #I set up the "autoshutdown" for this option, - #so it is not triggered at each subsequent cmake run - set(allmodules_activate OFF CACHE BOOL "Activates all modules" FORCE) -endif() - -if(allmodules_default) - message("All module will be forced to their default status") - foreach(dir ${module_dirs}) - if(${module_default_${dir}} STREQUAL "always") - continue() - else() - set(module_${dir} ${module_default_${dir}} CACHE BOOL "activate module ${dir}" FORCE) - endif() - endforeach(dir ${module_dirs}) - #I set up the "autoshutdown" for this option, - #so it is not triggered at each subsequent cmake run - set(allmodules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) -endif() - +#I set up the "auto switch off" for these options, +#so their won't be executed at each subsequent cmake run +#but they still appear in the cmake cache editor for the user +#(for example: the user may force default, and then activate only one module. +#In this way that module won't be switched off on the next cmake run) +set(allmodules_activate OFF CACHE BOOL "Activates all modules" FORCE) +set(allmodules_default OFF CACHE BOOL "Revert all module to their default state" FORCE) #adding -lstdc++ -lc++ is done automatically by cmake #options ## options are already done diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index d733999c94..aa141815ff 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -13,7 +13,14 @@ macro(DECLAREPLUMEDMODULE module_name default_status) if(${default_status} STREQUAL "always") set(module_${module_name} ON CACHE INTERNAL "always active module ${module_name}") else() - option(module_${module_name} "activate module ${module_name}" ${default_status}) + if(allmodules_activate) + #this is needed because on the first cmake run 'allmodules_activate' does not work + set (current_status ON) + else() + set (current_status ${default_status}) + endif() + #the option can change only with a "set(CACHE FORCE)" or an user action, so this will be ignored on subsequent runs + option(module_${module_name} "activate module ${module_name}" ${current_status}) endif(${default_status} STREQUAL "always") set(module_default_${module_name} ${default_status} CACHE INTERNAL "default status of the module ${module_name}") From 1bf6f3f7c35533aa522158ac7c754fec42731a26 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 15:53:09 +0200 Subject: [PATCH 165/182] corrected a grammar mistake in run_ctest --- regtest/scripts/run_ctest | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 8964c87dea..e946d20ebf 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -117,12 +117,12 @@ setup() { if ./plumed_custom_skip; then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then if [ -z "$PLUMED_ALLOW_SKIP_ON_TRAVIS" ]; then - echo "NOT_APPLIABLE (plumed_custom_skip)" + echo "NOT_APPLICABLE (plumed_custom_skip)" else echo "SKIP_ON_TRAVIS found!" fi else - echo "NOT_APPLIABLE (plumed_custom_skip)" + echo "NOT_APPLICABLE (plumed_custom_skip)" fi return 125 fi From abde6e26983a26a18c08bba0a0f7dd69975cb7bb Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 16:16:26 +0200 Subject: [PATCH 166/182] the error of vim2html was on the std stream --- scripts/vim2html.sh | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/scripts/vim2html.sh b/scripts/vim2html.sh index 059abdc3c6..ca34efa63d 100755 --- a/scripts/vim2html.sh +++ b/scripts/vim2html.sh @@ -32,7 +32,7 @@ EOF fi if [ ! -f "$VIMFILE" ] ; then - echo "Cannot find vimfile at $VIMFILE" + echo "Cannot find vimfile at $VIMFILE" >&2 exit 1 fi @@ -183,8 +183,3 @@ echo "$error" >&2 if [ -n "$error" ] ; then exit 1 fi - - - - - From bad2cf98a74b8a4566074c884993a68f579c8f8f Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 29 Aug 2023 17:35:40 +0200 Subject: [PATCH 167/182] converted to cmake also the vim syntax higlighting --- .github/workflows/cmakeAndTest.yml | 2 +- CMakeLists.txt | 11 ++-- vim/CMakeLists.txt | 16 +++++- vim/vimsyntax.sh | 86 +++++++++++++----------------- 4 files changed, 58 insertions(+), 57 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 774ce8581c..40cd3f1d71 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -31,7 +31,7 @@ jobs: # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ - -Drisk_accepted=ON -Dallmodules_activate=ON -Denable_warnings_basic=OFF \ + -Dallmodules_activate=ON -Denable_warnings_basic=OFF \ -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build diff --git a/CMakeLists.txt b/CMakeLists.txt index 3831d36323..864297b4a2 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -26,10 +26,6 @@ set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS None Debug Release RelWithD #IDE that have an interface with it, but we are not still confident that it is ready #for installation purposes #set(CMAKE_SKIP_INSTALL_RULES YES) -option(risk_accepted "CMake is experimental use at your own risk" ON) -if(NOT risk_accepted) - message(FATAL_ERROR "You must accept the risk to use the experimental cmake compilation: -Drisk_accepted=ON") -endif(NOT risk_accepted) include(GNUInstallDirs) #this forces CMAKE_INSTALL_LIBDIR to be lib and not lib64 set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "Object code libraries") @@ -59,11 +55,12 @@ option(CMAKE_EXPORT_COMPILE_COMMANDS "Enable/Disable output of compile commands add_subdirectory(src) add_subdirectory(scripts) add_subdirectory(fortran) -enable_testing() -add_subdirectory(regtest) -#add_subdirectory(vim) +add_subdirectory(vim) install(DIRECTORY patches DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) #This copy makes plumed work in the builddir file(COPY patches DESTINATION ${CMAKE_BINARY_DIR}) + +enable_testing() +add_subdirectory(regtest) \ No newline at end of file diff --git a/vim/CMakeLists.txt b/vim/CMakeLists.txt index 38251aa1e9..020fc36a45 100644 --- a/vim/CMakeLists.txt +++ b/vim/CMakeLists.txt @@ -1,3 +1,17 @@ +add_custom_command(OUTPUT syntax/plumed.vim syntax/plumedf.vim + COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/vimsyntax.sh $ + DEPENDS Plumed2::plumed_bin + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} + COMMENT "Generating vim syntax files") + +add_custom_target(vimSyntax ALL + DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/syntax/plumed.vim) +install(FILES "${CMAKE_CURRENT_BINARY_DIR}/syntax/plumed.vim" + "${CMAKE_CURRENT_BINARY_DIR}/syntax/plumedf.vim" + DESTINATION "${DIRS_EXTRA_INSTALL}/vim/syntax" +) install(FILES scripts.vim - DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/vim) \ No newline at end of file + DESTINATION ${DIRS_EXTRA_INSTALL}/vim) +install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/help + DESTINATION ${DIRS_EXTRA_INSTALL}/vim) \ No newline at end of file diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index b3032f3e57..5fb423bc9f 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -1,10 +1,10 @@ #! /usr/bin/env bash -source ../sourceme.sh +plumed=$1 mkdir -p syntax help -cat > syntax/plumedf.vim << \EOF +cat >syntax/plumedf.vim <<\EOF if exists("b:current_syntax") finish @@ -99,22 +99,18 @@ call PlumedColumn(0) EOF - - actions=$( -../src/lib/plumed --no-mpi manual --action 2>&1 | awk '{ + $plumed --no-mpi manual --action 2>&1 | awk '{ if(NR==1) next; if(NF!=1) exit; print $1 }' ) - actions="$( -for a in $actions -do - -../src/lib/plumed --no-mpi manual --action $a --vim 2>/dev/null | awk -v a=$a 'BEGIN{ + for a in $actions; do + $plumed --no-mpi manual --action "$a" --vim 2>/dev/null \ + | awk -v a="$a" 'BEGIN{ help="help/" a ".txt" print "****************************************" > help print "Short helpfile for action " a > help @@ -124,12 +120,11 @@ do else print > help }' -done + done )" { - -cat << \EOF + cat <<\EOF " Vim syntax file " Language: PLUMED @@ -161,42 +156,41 @@ let b:plumedActions=[] let b:plumedDictionary={} EOF -for a in $actions ; do -action_name="${a%%,*}" -action_name_=$(echo $action_name | sed s/-/_/g) - -dictionary='{"word":"LABEL=","menu":"(label)"}' - -for l in $(echo "$a" | sed 's/,/ /g') -do - string= - case "$l" in - (*:LABEL) -# this is treated differently - ;; - (flag:*) - dictionary="$dictionary"' + for a in $actions; do + action_name="${a%%,*}" + action_name_=$(echo $action_name | sed s/-/_/g) + + dictionary='{"word":"LABEL=","menu":"(label)"}' + + for l in $(echo "$a" | sed 's/,/ /g'); do + string= + case "$l" in + *:LABEL) + # this is treated differently + ;; + flag:*) + dictionary="$dictionary"' {"word":"'${l#flag:}'","menu":"(flag)"}' - ;; - (numbered:*) - dictionary="$dictionary"' + ;; + numbered:*) + dictionary="$dictionary"' {"word":"'${l#*:}'","menu":"(numbered)"}' - ;; - (*:*) - dictionary="$dictionary"' + ;; + *:*) + dictionary="$dictionary"' {"word":"'${l#*:}'=","menu":"(option)"}' - ;; - esac -done + ;; + esac + done -dictionary="$( - echo "$dictionary" | sort | tr '\n' ',' | sed 's/,$//' -)" -echo "let b:plumedDictionary[\"$action_name\"]=[$dictionary]" + dictionary="$( + echo "$dictionary" | sort | tr '\n' ',' | sed 's/,$//' + )" + echo "let b:plumedDictionary[\"$action_name\"]=[$dictionary]" -done + done -cat << \EOF + cat <<\EOF function! PlumedDefineSyntax() for key in sort(keys(b:plumedDictionary)) @@ -461,8 +455,7 @@ endfun EOF -} > syntax/plumed.vim - +} >syntax/plumed.vim # colors: # Constant @@ -475,6 +468,3 @@ EOF # Ignore # Error # Todo - - - From dcd9092670dbda45e28cb8aa9608679d83e816d1 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 13:49:14 +0200 Subject: [PATCH 168/182] improved the CI --- .github/workflows/cmakeAndTest.yml | 15 +++++++++++---- regtest/CMakeLists.txt | 4 +++- src/cmake/plumedCMakeMacros.cmake | 2 +- 3 files changed, 15 insertions(+), 6 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 40cd3f1d71..c36e29eda0 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -8,7 +8,11 @@ env: BUILD_TYPE: Release jobs: - build: + buildAndTest: + # strategy: + # matrix: + # version: [10, 12, 14] + # os: [ubuntu-latest, windows-latest] # The CMake configure and build commands are platform agnostic and should work equally well on Windows or Mac. # You can convert this to a matrix build if you need cross-platform coverage. # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix @@ -30,8 +34,10 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ - -Dallmodules_activate=ON -Denable_warnings_basic=OFF \ + run: cmake -B ${{github.workspace}}/build \ + -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ + -Dallmodules_activate=ON \ + -Denable_warnings_basic=OFF \ -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build @@ -45,13 +51,14 @@ jobs: run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV - name: Test + id: tests working-directory: ${{github.workspace}}/build run: ctest -j4 --output-on-failure - name: Archive test results uses: actions/upload-artifact@v3 - if: always() + if: ${{ failure() && steps.tests.conclusion == 'failure' }} with: name: testResults path: ${{github.workspace}}/build/Testing/Temporary/LastTest.log diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 413d3d1540..4a72acf531 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -172,7 +172,9 @@ function(PLUMED_TEST test_name) ${PLUMED_TEST_TYPE} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} ) - #message("Adding test \"${testname}\"") + if(VERBOSE) + message("Adding test \"${testname}\"") + endif(VERBOSE) LIST(APPEND PLUMED_TEST_LABELS dir-${TEST_DIR} type-${PLUMED_TEST_TYPE}) diff --git a/src/cmake/plumedCMakeMacros.cmake b/src/cmake/plumedCMakeMacros.cmake index aa141815ff..6949a6d5e0 100644 --- a/src/cmake/plumedCMakeMacros.cmake +++ b/src/cmake/plumedCMakeMacros.cmake @@ -41,7 +41,7 @@ macro(DECLAREPLUMEDMODULE module_name default_status) if(DECLAREPLUMEDMODULE_EXTRA_HEADERS) message("EXTRA_HEADERS ${DECLAREPLUMEDMODULE_EXTRA_HEADERS}") endif() - endif() + endif(VERBOSE) set(moduleNeeds_${module_name} ${DECLAREPLUMEDMODULE_NEEDS} PARENT_SCOPE) From 32d635ea7d50b04719e64b0585d3eee87faa2095 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 14:12:15 +0200 Subject: [PATCH 169/182] adding mpi to the CI --- .github/workflows/cmakeAndTest.yml | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index c36e29eda0..aa569b14d0 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -30,6 +30,20 @@ jobs: sudo apt-get install -y libgsl0-dev sudo apt-get install -y ccache + - name: Install MPI + # install MPI at last since it modifies CC and CXX + run: | + sudo apt-get install -y libopenmpi-dev openmpi-bin + echo "CC=mpicc" >> $GITHUB_ENV + echo "CXX=mpic++" >> $GITHUB_ENV + echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV + echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV + echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV + echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV + echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV + #pip install --user mpi4py + #python -c "import mpi4py" + - name: Configure CMake # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type From d15c2966127584082dce5c5c79024a3b900e6a46 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 15:43:59 +0200 Subject: [PATCH 170/182] studying where the CI fails --- .github/workflows/cmakeAndTest.yml | 5 ++++- scripts/CMakeLists.txt | 3 ++- src/CMakeLists.txt | 8 ++++---- 3 files changed, 10 insertions(+), 6 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index aa569b14d0..b621be2fc2 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -75,4 +75,7 @@ jobs: if: ${{ failure() && steps.tests.conclusion == 'failure' }} with: name: testResults - path: ${{github.workspace}}/build/Testing/Temporary/LastTest.log + path: | + ${{github.workspace}}/build/Testing/Temporary/LastTest.log \ + ${{github.workspace}}/build/vim + ${{github.workspace}}/build/scripts \ No newline at end of file diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index b4da815579..e29ea87920 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -1,5 +1,5 @@ set(SCRIPTS -config.sh +#config.sh mklib.sh newcv.sh partial_tempering.sh @@ -7,6 +7,7 @@ patch.sh selector.sh vim2html.sh ) + Message(AUTHOR_WARNING "the scripts are configured only with the \"Install\" configuration") foreach(script ${SCRIPTS}) install(FILES ${script} diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 7d22f90e52..5556d2d6af 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -27,7 +27,7 @@ option(allmodules_default "Revert all module to their default state" OFF) set(modulesForKernel "") ################################################################################ -#Setting up global options +###########################Setting up global options############################ ################################################################################ #these are needed to help in reconstruct the pkgconfigs and the *.inc like in #the original Makefile @@ -89,14 +89,14 @@ endif(enable_warnings_errors) ################################################################################ -#Macro definitions +###############################Macro definitions################################ ################################################################################ # support directory with .cmake files with useful macros list(APPEND CMAKE_MODULE_PATH "${PLUMED_SOURCE_SRC}/cmake") include(plumedCMakeMacros) ################################################################################ -#Setting up Modules +###############################Setting up Modules############################### ################################################################################ #getting the list of direcotries in src/ @@ -259,7 +259,7 @@ if (${modulesDependenciesProblems}) message(FATAL_ERROR "Problems in module dependencies") endif(${modulesDependenciesProblems}) ################################################################################ -#Setting up the main libraries +#########################Setting up the main libraries########################## ################################################################################ set(KernelTargets "") From 319dec480062ec4b9787ba8943e1a9cf537e211a Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 16:10:14 +0200 Subject: [PATCH 171/182] studying where the CI fails II --- .github/workflows/cmakeAndTest.yml | 12 ++++++++---- src/CMakeLists.txt | 5 +++++ 2 files changed, 13 insertions(+), 4 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index b621be2fc2..b8d5299b1f 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -55,8 +55,9 @@ jobs: -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build + working-directory: ${{github.workspace}}/build # Build your program with the given configuration - run: cmake --build ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} --parallel + run: cmake --build . --config ${{env.BUILD_TYPE}} --parallel #- name: Install # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} @@ -76,6 +77,9 @@ jobs: with: name: testResults path: | - ${{github.workspace}}/build/Testing/Temporary/LastTest.log \ - ${{github.workspace}}/build/vim - ${{github.workspace}}/build/scripts \ No newline at end of file + ${{github.workspace}}/build/Testing/Temporary/LastTest.log + ${{github.workspace}}/build/vim + ${{github.workspace}}/build/scripts + !CMakeFiles/* + !cmake_install.cmake + Makefile diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 5556d2d6af..f1b1886df5 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -450,3 +450,8 @@ message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") message("CMAKE_SHARED_LINKER_FLAGS: ${CMAKE_SHARED_LINKER_FLAGS}") #LIST(REMOVE_DUPLICATES PLUMED_LD_FLAGS) #message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") + + +foreach(dir ${module_dirs}) + message("${dir} default:${module_default_${dir}} activated: ${module_${dir}}") +endforeach(dir ${module_dirs}) \ No newline at end of file From 24b4659eab31dc109f0f868259da731dbf07cfc2 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 16:22:10 +0200 Subject: [PATCH 172/182] studying where the CI fails III --- .github/workflows/cmakeAndTest.yml | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index b8d5299b1f..88d87a41f7 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -48,11 +48,12 @@ jobs: # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings - run: cmake -B ${{github.workspace}}/build \ - -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} \ - -Dallmodules_activate=ON \ - -Denable_warnings_basic=OFF \ - -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + run: > + cmake -B ${{github.workspace}}/build + -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + -Dallmodules_activate=ON + -Denable_warnings_basic=OFF + -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - name: Build working-directory: ${{github.workspace}}/build From c5e3a8f3761dc37c6da78e54d76fc8b4935e4ec5 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 5 Sep 2023 16:52:55 +0200 Subject: [PATCH 173/182] studying where the CI fails IV --- .github/workflows/cmakeAndTest.yml | 6 +++--- src/CMakeLists.txt | 9 +++++---- vim/vimsyntax.sh | 12 ++++++++++++ 3 files changed, 20 insertions(+), 7 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 88d87a41f7..038b1af0bd 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -81,6 +81,6 @@ jobs: ${{github.workspace}}/build/Testing/Temporary/LastTest.log ${{github.workspace}}/build/vim ${{github.workspace}}/build/scripts - !CMakeFiles/* - !cmake_install.cmake - Makefile + !*/CMakeFiles/* + !*/cmake_install.cmake + !*/Makefile diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index f1b1886df5..0737d1caae 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -451,7 +451,8 @@ message("CMAKE_SHARED_LINKER_FLAGS: ${CMAKE_SHARED_LINKER_FLAGS}") #LIST(REMOVE_DUPLICATES PLUMED_LD_FLAGS) #message("PLUMED_LD_FLAGS: ${PLUMED_LD_FLAGS}") - -foreach(dir ${module_dirs}) - message("${dir} default:${module_default_${dir}} activated: ${module_${dir}}") -endforeach(dir ${module_dirs}) \ No newline at end of file +if (VERBOSE) + foreach(dir ${module_dirs}) + message("${dir} default:${module_default_${dir}} activated: ${module_${dir}}") + endforeach(dir ${module_dirs}) +endif (VERBOSE) \ No newline at end of file diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index 5fb423bc9f..fa7d54042f 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -2,6 +2,13 @@ plumed=$1 +if ! $plumed --no-mpi manual --action >/dev/null 2>/dev/null ;then + echo "Plumed fails ($plumed)" + exit 1 +fi + + + mkdir -p syntax help cat >syntax/plumedf.vim <<\EOF @@ -123,6 +130,11 @@ actions="$( done )" +if [[ -z $actions ]]; then + echo "Plumed returned no actions!" + exit 1 +fi + { cat <<\EOF " Vim syntax file From f565338c130ef052015c25b74e19c314e26295bd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 6 Sep 2023 12:19:01 +0200 Subject: [PATCH 174/182] studying where the CI fails V --- .github/workflows/cmakeAndTest.yml | 2 +- vim/vimsyntax.sh | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 038b1af0bd..b42afbab2e 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -51,9 +51,9 @@ jobs: run: > cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} - -Dallmodules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + #-Dallmodules_activate=ON - name: Build working-directory: ${{github.workspace}}/build diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index fa7d54042f..da927bfe0a 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -2,7 +2,9 @@ plumed=$1 -if ! $plumed --no-mpi manual --action >/dev/null 2>/dev/null ;then +$plumed --no-mpi manual --action >/dev/null 2>/dev/null +plumedWorks=$? +if [[ $plumedWorks != 0 ]] ;then echo "Plumed fails ($plumed)" exit 1 fi From 9518fc042751a35de0b9687e24981736bb04fd24 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Wed, 6 Sep 2023 14:02:36 +0200 Subject: [PATCH 175/182] studying where the CI fails VI --- vim/vimsyntax.sh | 25 +++++++++++-------------- 1 file changed, 11 insertions(+), 14 deletions(-) diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index da927bfe0a..a0a3186a72 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -2,15 +2,6 @@ plumed=$1 -$plumed --no-mpi manual --action >/dev/null 2>/dev/null -plumedWorks=$? -if [[ $plumedWorks != 0 ]] ;then - echo "Plumed fails ($plumed)" - exit 1 -fi - - - mkdir -p syntax help cat >syntax/plumedf.vim <<\EOF @@ -115,6 +106,17 @@ actions=$( print $1 }' ) +# $plumed --no-mpi manual --action >/dev/null 2>/dev/null +# plumedWorks=$? +# if [[ $plumedWorks != 0 ]] ;then +# echo "Plumed fails with $plumedWorks ($plumed)" +# exit 1 +# fi +echo $actions +if [[ -z $actions ]]; then + echo "Plumed returned no actions!" + exit 1 +fi actions="$( for a in $actions; do @@ -132,11 +134,6 @@ actions="$( done )" -if [[ -z $actions ]]; then - echo "Plumed returned no actions!" - exit 1 -fi - { cat <<\EOF " Vim syntax file From 9db268157aaa84cfff77c853a4e3d306c5b99a6f Mon Sep 17 00:00:00 2001 From: Daniele Date: Wed, 6 Sep 2023 17:21:39 +0200 Subject: [PATCH 176/182] Changed vimsyntax.sh and CLManual to work also on the CI * studying where the CI fails VII * set up the CI to work with this branch * Trying to correct vimsyntax.sh * Trying to correct vimsyntax.sh II * Trying to correct vimsyntax.sh II * removing verbosity from the failing CI steps * removing verbosity from the failing CI steps (forgot to commit the CI update) * Changing the order of the CI instruction --------- The manual has been changed to simplify the implementation of vimsyntax.sh Co-authored-by: Daniele Rapetti --- .github/workflows/cmakeAndTest.yml | 9 ++++++- .github/workflows/localcmakeTests.yml | 1 + src/cltools/Manual.cpp | 36 ++++++++++++++++++++------- vim/vimsyntax.sh | 30 ++++++++-------------- 4 files changed, 47 insertions(+), 29 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index b42afbab2e..9e3f3049dd 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -51,9 +51,9 @@ jobs: run: > cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + -Dallmodules_activate=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" - #-Dallmodules_activate=ON - name: Build working-directory: ${{github.workspace}}/build @@ -66,6 +66,13 @@ jobs: - name: set up environment for tests run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV + - name: Checking the tests + working-directory: ${{github.workspace}}/build + #does only the tests marked with the label "testIntegrity". + #These checks ensure that the test suite works as intended, + #if these do not pass there is something very wrong! + run: ctest --output-on-failure -L testIntegrity + - name: Test id: tests working-directory: ${{github.workspace}}/build diff --git a/.github/workflows/localcmakeTests.yml b/.github/workflows/localcmakeTests.yml index 2792ce8e08..4e44759062 100644 --- a/.github/workflows/localcmakeTests.yml +++ b/.github/workflows/localcmakeTests.yml @@ -4,6 +4,7 @@ on: pull_request: branches: - 'cmake' + - 'cmaketestSetUp' jobs: runBasicTests: uses: ./.github/workflows/cmakeAndTest.yml diff --git a/src/cltools/Manual.cpp b/src/cltools/Manual.cpp index f6f95c3e7c..239c85a701 100644 --- a/src/cltools/Manual.cpp +++ b/src/cltools/Manual.cpp @@ -27,6 +27,7 @@ #include #include #include +#include //count namespace PLMD { namespace cltools { @@ -68,6 +69,8 @@ PLUMED_REGISTER_CLTOOL(Manual,"manual") void Manual::registerKeywords( Keywords& keys ) { CLTool::registerKeywords( keys ); keys.add("compulsory","--action","print the manual for this particular action"); + keys.addFlag("--allactions",false,"print a list of all the actions"); + keys.addFlag("--alltools",false,"print a list of all the actions"); keys.addFlag("--vim",false,"print the keywords in vim syntax"); keys.addFlag("--spelling",false,"print a list of the keywords and component names for the spell checker"); } @@ -81,15 +84,30 @@ Manual::Manual(const CLToolOptions& co ): int Manual::main(FILE* in, FILE*out,Communicator& pc) { std::string action; - if( !parse("--action",action) ) return 1; - std::cerr<<"LIST OF DOCUMENTED ACTIONS:\n"; - std::cerr<{vimout,spellout,allActions,allTools}; + if ( std::count(exclOpts.begin(),exclOpts.end(),true) > 1 ) { + error("can only use one of --vim, --spelling, --allactions or --alltools at a time"); + } else if(allActions) { + std::cout << actionRegister() << "\n"; + } else if(allTools) { + std::cout << cltoolRegister() << "\n"; + } else if( ! actionRegister().printManual(action,vimout,spellout) && + ! cltoolRegister().printManual(action,spellout) ) { std::fprintf(stderr,"specified action is not registered\n"); return 1; } diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index a0a3186a72..2afab3e2dc 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -99,36 +99,28 @@ call PlumedColumn(0) EOF -actions=$( - $plumed --no-mpi manual --action 2>&1 | awk '{ - if(NR==1) next; - if(NF!=1) exit; - print $1 -}' -) -# $plumed --no-mpi manual --action >/dev/null 2>/dev/null -# plumedWorks=$? -# if [[ $plumedWorks != 0 ]] ;then -# echo "Plumed fails with $plumedWorks ($plumed)" -# exit 1 -# fi -echo $actions -if [[ -z $actions ]]; then +actionsList=$($plumed --no-mpi manual --action --allactions 2> /dev/null) + +if [[ -z "$actionsList" ]]; then echo "Plumed returned no actions!" exit 1 fi actions="$( - for a in $actions; do + for a in $actionsList; do $plumed --no-mpi manual --action "$a" --vim 2>/dev/null \ | awk -v a="$a" 'BEGIN{ help="help/" a ".txt" print "****************************************" > help print "Short helpfile for action " a > help print "****************************************" > help -}{ - if(NR==1){ print} - else print > help +} +{ + if(NR==1) { + print + } else { + print > help + } }' done From d1e3dd40cd759c642773638be48e15bbbe373d97 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 7 Sep 2023 15:09:22 +0200 Subject: [PATCH 177/182] All the test without the feature implemented in cmake work(#23) * this should make rt32b work in the CI * removed readline from selector.sh * set up boost_serialization in the CI * now run_ctest can copy directories * now ctest copies the dir tree of the test dir * changed the argument of rt-merge-different-dirs to reflect the new test suite * check if updating the LD_PATH is necessary in the test CI * some relative paths to reflect the new test suite --------- Co-authored-by: Daniele Rapetti --- .github/workflows/cmakeAndTest.yml | 39 ++++++++++++++----- regtest/basic/rt32b/CMakeLists.txt | 1 + .../rt-merge-different-dirs/CMakeLists.txt | 2 +- regtest/isdb/rt-cs2backbone-mi/plumed.dat | 6 +-- regtest/isdb/rt-cs2backbone-mpi/plumed.dat | 4 +- regtest/isdb/rt-cs2backbone/plumed.dat | 6 +-- regtest/isdb/rt-emmi-metad-mpi/plumed.dat | 2 +- regtest/scripts/run_ctest | 23 ++++++++--- .../checkCPTESTDIR/CMakeLists.txt | 3 ++ .../checkCPTESTDIR/filePresents.reference | 7 ++++ .../ordinaryDirWithinTest/ordinaryFile1 | 0 .../ordinaryDirWithinTest/ordinaryFile2 | 0 .../checkCPTESTDIR/ordinaryFile1 | 0 .../checkCPTESTDIR/plumed_regtest_after | 10 +++++ .../checkEXTRAFILESdir/CMakeLists.txt | 5 +++ .../checkEXTRAFILESdir/filePresents.reference | 6 +++ .../checkEXTRAFILESdir/plumed_regtest_after | 9 +++++ .../trajectories/dirImport/dirAbs/fileAbs1 | 0 .../trajectories/dirImport/dirAbs/fileAbs2 | 0 .../trajectories/dirImport/dirRel/fileRel1 | 0 .../trajectories/dirImport/dirRel/fileRel3 | 1 + scripts/selector.sh | 1 - 22 files changed, 98 insertions(+), 27 deletions(-) create mode 100644 regtest/testIntegrity/checkCPTESTDIR/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkCPTESTDIR/filePresents.reference create mode 100644 regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile1 create mode 100644 regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile2 create mode 100644 regtest/testIntegrity/checkCPTESTDIR/ordinaryFile1 create mode 100755 regtest/testIntegrity/checkCPTESTDIR/plumed_regtest_after create mode 100644 regtest/testIntegrity/checkEXTRAFILESdir/CMakeLists.txt create mode 100644 regtest/testIntegrity/checkEXTRAFILESdir/filePresents.reference create mode 100755 regtest/testIntegrity/checkEXTRAFILESdir/plumed_regtest_after create mode 100644 regtest/trajectories/dirImport/dirAbs/fileAbs1 create mode 100644 regtest/trajectories/dirImport/dirAbs/fileAbs2 create mode 100644 regtest/trajectories/dirImport/dirRel/fileRel1 create mode 100644 regtest/trajectories/dirImport/dirRel/fileRel3 diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 9e3f3049dd..832e1c2b99 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -29,29 +29,48 @@ jobs: sudo apt-get install -y gsl-bin sudo apt-get install -y libgsl0-dev sudo apt-get install -y ccache + - name: Install system boost + if: env.BUILD_TYPE != 'Debug' + run: | + sudo apt-get install -y libboost-serialization-dev + - name: Install boost with debug flags + if: env.BUILD_TYPE == 'Debug' + run: | + .ci/install.boost + - name: Install python packages needed for tests + run: | + python -m pip install --upgrade pip + pip install --user Cython + pip install --user numpy + pip install --user pytest + pip install --user six + pip install --user pandas + pip install --user mdtraj + pip install --user MDAnalysis + python -c "import MDAnalysis" + python -c "import mdtraj" + - name: Install MPI - # install MPI at last since it modifies CC and CXX run: | sudo apt-get install -y libopenmpi-dev openmpi-bin - echo "CC=mpicc" >> $GITHUB_ENV - echo "CXX=mpic++" >> $GITHUB_ENV echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV - #pip install --user mpi4py - #python -c "import mpi4py" - + pip install --user mpi4py + python -c "import mpi4py" + - name: Configure CMake # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings run: > cmake -B ${{github.workspace}}/build - -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} - -Dallmodules_activate=ON + -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + -Dallmodules_activate=ON + -Denable_boost_serialization=ON -Denable_warnings_basic=OFF -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" @@ -63,8 +82,8 @@ jobs: #- name: Install # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - - name: set up environment for tests - run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV + # - name: set up environment for tests + # run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV - name: Checking the tests working-directory: ${{github.workspace}}/build diff --git a/regtest/basic/rt32b/CMakeLists.txt b/regtest/basic/rt32b/CMakeLists.txt index 1beeb9b25d..b03f8ad85f 100644 --- a/regtest/basic/rt32b/CMakeLists.txt +++ b/regtest/basic/rt32b/CMakeLists.txt @@ -1,5 +1,6 @@ PLUMED_TEST(rt32b TYPE driver ARGS "--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +LABELS python ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/drr/rt-merge-different-dirs/CMakeLists.txt b/regtest/drr/rt-merge-different-dirs/CMakeLists.txt index c8343dd2b8..4ad0333116 100644 --- a/regtest/drr/rt-merge-different-dirs/CMakeLists.txt +++ b/regtest/drr/rt-merge-different-dirs/CMakeLists.txt @@ -1,5 +1,5 @@ PLUMED_TEST(rt-merge-different-dirs TYPE plumed -ARGS "drr_tool --merge ../dir1/eabf_win1.drrstate,../dir2/eabf_win2.drrstate --merge_output merged" +ARGS "drr_tool --merge ./dir1/eabf_win1.drrstate,./dir2/eabf_win2.drrstate --merge_output merged" MODULES drr NEEDS boost_serialization ) diff --git a/regtest/isdb/rt-cs2backbone-mi/plumed.dat b/regtest/isdb/rt-cs2backbone-mi/plumed.dat index aa356550bb..3b096b0bd5 100644 --- a/regtest/isdb/rt-cs2backbone-mi/plumed.dat +++ b/regtest/isdb/rt-cs2backbone-mi/plumed.dat @@ -4,7 +4,7 @@ d2: DISTANCE ATOMS=10,29 m1: PBMETAD ARG=d1,d2 HEIGHT=0.1 SIGMA=0.2,0.5 PACE=1 TEMP=300 BIASFACTOR=10 FILE=HILLS.0,HILLS.1 WALKERS_MPI m2: PBMETAD ARG=d1,d2 HEIGHT=0.1 SIGMA=0.2,0.5 PACE=1 TEMP=300 BIASFACTOR=10 FILE=HILLS.0,HILLS.1 WALKERS_MPI -cs: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC +cs: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC METAINFERENCE ... ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*),m1.bias @@ -18,8 +18,8 @@ TEMP=300 protein: GROUP ATOMS=1-2612 -csmi: CS2BACKBONE ARG=m2.bias TEMP=300 ATOMS=protein DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC DOSCORE REWEIGHT DSIGMA=0 SIGMA_MEAN0=100 -#csmin: CS2BACKBONE ARG=m2.bias TEMP=300 ATOMS=protein NRES=176 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC DOSCORE REWEIGHT DSIGMA=0 SIGMA_MEAN0=100 NUMERICAL_DERIVATIVES +csmi: CS2BACKBONE ARG=m2.bias TEMP=300 ATOMS=protein DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC DOSCORE REWEIGHT DSIGMA=0 SIGMA_MEAN0=100 +#csmin: CS2BACKBONE ARG=m2.bias TEMP=300 ATOMS=protein NRES=176 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC DOSCORE REWEIGHT DSIGMA=0 SIGMA_MEAN0=100 NUMERICAL_DERIVATIVES BIASVALUE ARG=csmi.score diff --git a/regtest/isdb/rt-cs2backbone-mpi/plumed.dat b/regtest/isdb/rt-cs2backbone-mpi/plumed.dat index ce8bd701e2..f97f8b0678 100644 --- a/regtest/isdb/rt-cs2backbone-mpi/plumed.dat +++ b/regtest/isdb/rt-cs2backbone-mpi/plumed.dat @@ -1,5 +1,5 @@ -cs: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC -csa: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT +cs: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC +csa: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT ens: ENSEMBLE ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) st: STATS ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) PARARG=(cs\.expca-.*),(cs\.expcb-.*),(cs\.exphn-.*),(cs\.expnh-.*) diff --git a/regtest/isdb/rt-cs2backbone/plumed.dat b/regtest/isdb/rt-cs2backbone/plumed.dat index 185611d085..4ac66dbde8 100644 --- a/regtest/isdb/rt-cs2backbone/plumed.dat +++ b/regtest/isdb/rt-cs2backbone/plumed.dat @@ -1,4 +1,4 @@ -cs: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC +cs: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC ens: ENSEMBLE ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) @@ -9,12 +9,12 @@ RESTRAINT ARG=st.sqdevsum,ste.corr AT=0,1 KAPPA=0,0 SLOPE=1,1 DUMPFORCES ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) FILE=forces -csa: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT +csa: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0 PRINT ARG=csa,(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*),(cs\.expca-.*),(cs\.expcb-.*),(cs\.exphn-.*),(cs\.expnh-.*) STRIDE=1 FILE=colvar FMT=%8.4f PRINT ARG=ens.* STRIDE=1 FILE=ecolvar FMT=%8.4f PRINT ARG=st.sqdevsum,ste.corr FILE=stat STRIDE=1 -#csn: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT NUMERICAL-DERIVATIVES +#csn: CS2BACKBONE ATOMS=1-2612 DATADIR=./data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT NUMERICAL-DERIVATIVES #DUMPDERIVATIVES ARG=csa,csn FILE=derivatives1 FMT=%8.2f STRIDE=1 diff --git a/regtest/isdb/rt-emmi-metad-mpi/plumed.dat b/regtest/isdb/rt-emmi-metad-mpi/plumed.dat index 3f27ae849a..f3871b1500 100644 --- a/regtest/isdb/rt-emmi-metad-mpi/plumed.dat +++ b/regtest/isdb/rt-emmi-metad-mpi/plumed.dat @@ -1,7 +1,7 @@ MOLINFO STRUCTURE=structure.pdb WHOLEMOLECULES ENTITY0=1-22 ADDREFERENCE -protein-h: GROUP NDX_FILE=../index.ndx NDX_GROUP=Protein-H +protein-h: GROUP NDX_FILE=./index.ndx NDX_GROUP=Protein-H phi: TORSION ATOMS=5,7,9,15 psi: TORSION ATOMS=7,9,15,17 diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index e946d20ebf..53fae1760c 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -86,22 +86,33 @@ setup() { mkdir tmp cd tmp || return 1 - cp -f ${dir}/* . 2>/dev/null - + cp -fr ${dir}/* . 2>/dev/null + for file in "${extra_files[@]}"; do + echo $file + done for file in "${extra_files[@]}"; do if [[ "$file" =~ \* ]]; then #this for unglobs both the relative and the absolute file for f in ${dir}/${file} ${file}; do if [[ -f ${f} ]]; then cp -fv "${f}" . + elif [[ -d ${f} ]]; then + cp -fvr "${f}" . fi done + #relative paths elif [[ -f ${dir}/$file ]]; then - #relative path cp -fv "${dir}/$file" . - else - #absolute path + elif [[ -d ${dir}/$file ]]; then + cp -fvr "${dir}/$file" . + #absolute paths + elif [[ -f ${file} ]]; then cp -fv "$file" . + elif [[ -d ${file} ]]; then + cp -fvr "${file}" . + else + echo "\"${file}\" does not pass -d nor -f: cannot copy" + return 1 fi done @@ -275,7 +286,7 @@ set -o pipefail plumed_needs="" extra_files=() valgrind="env" - + while getopts "a:d:e:f:l:m:n:p:v" option; do #echo "$option -> ${OPTARG}" case "$option" in diff --git a/regtest/testIntegrity/checkCPTESTDIR/CMakeLists.txt b/regtest/testIntegrity/checkCPTESTDIR/CMakeLists.txt new file mode 100644 index 0000000000..567ddb5732 --- /dev/null +++ b/regtest/testIntegrity/checkCPTESTDIR/CMakeLists.txt @@ -0,0 +1,3 @@ +PLUMED_TEST(checkCPTESTDIR TYPE nothing) +#this test checks that everithing that is within this directory is correctly +#copied in the tmp directory \ No newline at end of file diff --git a/regtest/testIntegrity/checkCPTESTDIR/filePresents.reference b/regtest/testIntegrity/checkCPTESTDIR/filePresents.reference new file mode 100644 index 0000000000..1410bf0678 --- /dev/null +++ b/regtest/testIntegrity/checkCPTESTDIR/filePresents.reference @@ -0,0 +1,7 @@ +CMakeLists.txt +filePresents.reference +ordinaryDirWithinTest +ordinaryDirWithinTest/ordinaryFile1 +ordinaryDirWithinTest/ordinaryFile2 +ordinaryFile1 +plumed_regtest_after diff --git a/regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile1 b/regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile1 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile2 b/regtest/testIntegrity/checkCPTESTDIR/ordinaryDirWithinTest/ordinaryFile2 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/testIntegrity/checkCPTESTDIR/ordinaryFile1 b/regtest/testIntegrity/checkCPTESTDIR/ordinaryFile1 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/testIntegrity/checkCPTESTDIR/plumed_regtest_after b/regtest/testIntegrity/checkCPTESTDIR/plumed_regtest_after new file mode 100755 index 0000000000..9dbd00c522 --- /dev/null +++ b/regtest/testIntegrity/checkCPTESTDIR/plumed_regtest_after @@ -0,0 +1,10 @@ +#!/bin/bash +{ + ls -d CMakeLists.txt + ls -d filePresents.reference + ls -d ordinaryDirWithinTest + ls -d ordinaryDirWithinTest/ordinaryFile1 + ls -d ordinaryDirWithinTest/ordinaryFile2 + ls -d ordinaryFile1 + ls -d plumed_regtest_after +} > filePresents \ No newline at end of file diff --git a/regtest/testIntegrity/checkEXTRAFILESdir/CMakeLists.txt b/regtest/testIntegrity/checkEXTRAFILESdir/CMakeLists.txt new file mode 100644 index 0000000000..3bc0cbcd1c --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILESdir/CMakeLists.txt @@ -0,0 +1,5 @@ +PLUMED_TEST(checkEXTRAFILESdir TYPE nothing +EXTRAFILES +${PLUMED_TEST_DIR}/trajectories/dirImport/dirAbs +../../trajectories/dirImport/dirRel +) diff --git a/regtest/testIntegrity/checkEXTRAFILESdir/filePresents.reference b/regtest/testIntegrity/checkEXTRAFILESdir/filePresents.reference new file mode 100644 index 0000000000..fd4afa4860 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILESdir/filePresents.reference @@ -0,0 +1,6 @@ +dirAbs +dirRel +dirAbs/fileAbs1 +dirAbs/fileAbs2 +dirRel/fileRel1 +dirRel/fileRel3 diff --git a/regtest/testIntegrity/checkEXTRAFILESdir/plumed_regtest_after b/regtest/testIntegrity/checkEXTRAFILESdir/plumed_regtest_after new file mode 100755 index 0000000000..63f0b18f39 --- /dev/null +++ b/regtest/testIntegrity/checkEXTRAFILESdir/plumed_regtest_after @@ -0,0 +1,9 @@ +#!/bin/bash +{ + ls dirAbs -d + ls dirRel -d + ls dirAbs/fileAbs1 + ls dirAbs/fileAbs2 + ls dirRel/fileRel1 + ls dirRel/fileRel3 +} >filePresents diff --git a/regtest/trajectories/dirImport/dirAbs/fileAbs1 b/regtest/trajectories/dirImport/dirAbs/fileAbs1 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/dirImport/dirAbs/fileAbs2 b/regtest/trajectories/dirImport/dirAbs/fileAbs2 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/dirImport/dirRel/fileRel1 b/regtest/trajectories/dirImport/dirRel/fileRel1 new file mode 100644 index 0000000000..e69de29bb2 diff --git a/regtest/trajectories/dirImport/dirRel/fileRel3 b/regtest/trajectories/dirImport/dirRel/fileRel3 new file mode 100644 index 0000000000..bccbb0f6c3 --- /dev/null +++ b/regtest/trajectories/dirImport/dirRel/fileRel3 @@ -0,0 +1 @@ +I skipped the 2 for fun \ No newline at end of file diff --git a/scripts/selector.sh b/scripts/selector.sh index 2a4b0ac4a1..f5ba726ed7 100755 --- a/scripts/selector.sh +++ b/scripts/selector.sh @@ -24,7 +24,6 @@ cat > $TEMP << \EOF from __future__ import print_function import sys import re -import readline # When possible, we use python3 specific stuff if (sys.version_info > (3, 0)): From a238161a24fb4b431485e84e8e3e193e44961fb8 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 29 Sep 2023 08:09:58 +0200 Subject: [PATCH 178/182] Setting the CI as a matrix, plus restoring pytorch * starting to add matrix to the CI * trying only release with and without mpi * trying only release with and without mpi II * Updating the matrix, limiting to 4 jobs for make * Updating the matrix, limiting to 4 jobs for makeII * Updating the matrix, limiting to 4 jobs for makeIII * trying to activate intel compiler * small change on the phylosofy of the "extras" * testing clang compiler * testing clang compiler * reverting * trying to solve a small spaghetti merge * now with pytorch and some qol in the CI * added a way to find pytorch * update the mini CI to run on all cmake branches * pytorch now will be installed in non-debug run * added a relaxed option for not found external libraries * removed a repetition in the CI * remving verbosity from wget * small changes to the rt for the LDpath and update to the fortran makes * reactivating the tests (with no fortran) * now pytorch test are not skipped * locally pytorch tests pass * some more cosmetics * deactivate pytorch for intel * Recover a mistake> torch found was not PARENT_SCOPED * removed noise from the CI yml --------- Co-authored-by: Daniele Rapetti --------- Co-authored-by: Daniele Rapetti --- .github/workflows/cmakeAndTest.yml | 115 ++++++++++++++++-- .github/workflows/localcmakeTests.yml | 3 +- regtest/basic/rt-Matrix/CMakeLists.txt | 7 ++ .../basic/{rt-make-4 => rt-Matrix}/Makefile | 0 regtest/basic/{rt-make-4 => rt-Matrix}/config | 0 .../basic/{rt-make-4 => rt-Matrix}/main.cpp | 0 .../{rt-make-4 => rt-Matrix}/output.reference | 0 regtest/basic/rt-make-4/CMakeLists.txt | 6 - .../rt-make-fortran/plumed_regtest_after | 4 +- .../rt-make-fortran08/plumed_regtest_after | 2 +- regtest/scripts/run_ctest | 10 +- src/CMakeLists.txt | 1 + src/cmake/CMakeLists.txt | 2 +- src/lib/CMakeLists.txt | 1 + src/pytorch/CMakeLists.txt | 28 +++++ 15 files changed, 156 insertions(+), 23 deletions(-) create mode 100644 regtest/basic/rt-Matrix/CMakeLists.txt rename regtest/basic/{rt-make-4 => rt-Matrix}/Makefile (100%) rename regtest/basic/{rt-make-4 => rt-Matrix}/config (100%) rename regtest/basic/{rt-make-4 => rt-Matrix}/main.cpp (100%) rename regtest/basic/{rt-make-4 => rt-Matrix}/output.reference (100%) delete mode 100644 regtest/basic/rt-make-4/CMakeLists.txt diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 832e1c2b99..8c3d2069c6 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -9,15 +9,37 @@ env: jobs: buildAndTest: - # strategy: - # matrix: - # version: [10, 12, 14] - # os: [ubuntu-latest, windows-latest] + strategy: + matrix: + compiler: [gcc] + mpi: [mpi, nompi] + buildType: [Release, Debug] + # exclude : + # - compiler: intel + # mpi: mpi + # - compiler: intel + # buildType: Debug + include: #extra matrices + - compiler: intel + mpi: nompi + buildType: Release + # set up for the future: + # - compiler: gcc + # mpi: mpi + # buildType: Release + # dovìcumentation: documentation + # - compiler: gcc + # mpi: mpi + # buildType: Release + # coverage: coverage + # The CMake configure and build commands are platform agnostic and should work equally well on Windows or Mac. # You can convert this to a matrix build if you need cross-platform coverage. # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix runs-on: ubuntu-latest - + env: + # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) + BUILD_TYPE: ${{ matrix.buildType }} steps: - uses: actions/checkout@v3 @@ -29,15 +51,82 @@ jobs: sudo apt-get install -y gsl-bin sudo apt-get install -y libgsl0-dev sudo apt-get install -y ccache + + - name: Install python packages needed for tests + run: | + python -m pip install --upgrade pip + pip install --user Cython + pip install --user numpy + pip install --user pytest + pip install --user six + pip install --user pandas + pip install --user mdtraj + pip install --user MDAnalysis + python -c "import MDAnalysis" + python -c "import mdtraj" + - name: Install system boost if: env.BUILD_TYPE != 'Debug' run: | sudo apt-get install -y libboost-serialization-dev + - name: Install boost with debug flags if: env.BUILD_TYPE == 'Debug' run: | .ci/install.boost + + - name: Install INTEL compiler + # install INTEL at last since it modifies CC and CXX + if: matrix.compiler == 'intel' + run: | + wget -nv https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list + sudo apt-get update + sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran + source /opt/intel/oneapi/setvars.sh + printenv >> $GITHUB_ENV + echo "$CXX" + echo "$CC" + echo "$FC" + echo "CXX=icpc" >> $GITHUB_ENV + echo "CC=icc" >> $GITHUB_ENV + echo "FC=ifort" >> $GITHUB_ENV + + - name: Install Libtorch + # libtorch is not compiled with GLIBCXX_DEBUG snfd give compiler errord with intel + if: env.BUILD_TYPE != 'Debug' && matrix.compiler != 'intel' + run: | + # added by luigibonati + mkdir -p $HOME/opt/ + cd $HOME/opt/ # GB: install in $HOME/opt/libtorch + wget -nv --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip ; + unzip -q libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ; + echo "CMAKE_PREFIX_PATH=$PWD/libtorch/share/cmake/:$CMAKE_PREFIX_PATH" >> $GITHUB_ENV + + # - name: Install Doxygen + # if: matrix.documentation + # run: | + # sudo apt-get install -y graphviz + # sudo apt-get install -y doxygen-latex + # .ci/install.doxygen Release_1_8_17 + # echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-pdfdoc" >> $GITHUB_ENV + # # make sure all tests are run + # echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV + # - name: Install lcov + # if: matrix.coverage + # run: | + # .ci/install.lcov v1.16 + # echo "PLUMED_CONFIG=$PLUMED_CONFIG --disable-external-lapack --disable-external-blas --enable-gcov CXXFLAGS=-O" >> $GITHUB_ENV + # # make sure all tests are run + # echo "PLUMED_ALL_TESTS=yes" >> $GITHUB_ENV + # - name: Setup debug flags #TODO: this in cmake + # if: env.BUILD_TYPE == 'Debug' + # run: | + # echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-debug --enable-debug-glibcxx" >> $GITHUB_ENV + - name: Install python packages needed for tests run: | python -m pip install --upgrade pip @@ -52,6 +141,7 @@ jobs: python -c "import mdtraj" - name: Install MPI + if: matrix.mpi == 'mpi' run: | sudo apt-get install -y libopenmpi-dev openmpi-bin echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV @@ -62,6 +152,9 @@ jobs: pip install --user mpi4py python -c "import mpi4py" + pip install --user mpi4py + python -c "import mpi4py" + - name: Configure CMake # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type @@ -69,6 +162,10 @@ jobs: run: > cmake -B ${{github.workspace}}/build -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} + -Doption_relaxed_dependencies=ON + -Dallmodules_activate=ON + -Denable_boost_serialization=ON + -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Dallmodules_activate=ON -Denable_boost_serialization=ON -Denable_warnings_basic=OFF @@ -77,13 +174,10 @@ jobs: - name: Build working-directory: ${{github.workspace}}/build # Build your program with the given configuration - run: cmake --build . --config ${{env.BUILD_TYPE}} --parallel + run: cmake --build . --config ${{env.BUILD_TYPE}} --parallel 4 #- name: Install # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - - # - name: set up environment for tests - # run: echo "LD_LIBRARY_PATH=${{github.workspace}}/build/src:$LD_LIBRARY_PATH" >> $GITHUB_ENV - name: Checking the tests working-directory: ${{github.workspace}}/build @@ -96,7 +190,8 @@ jobs: id: tests working-directory: ${{github.workspace}}/build - run: ctest -j4 --output-on-failure + # skipping fortran tests for now + run: ctest -j4 --output-on-failure -E "make-fortran" - name: Archive test results uses: actions/upload-artifact@v3 diff --git a/.github/workflows/localcmakeTests.yml b/.github/workflows/localcmakeTests.yml index 4e44759062..23cb8497ea 100644 --- a/.github/workflows/localcmakeTests.yml +++ b/.github/workflows/localcmakeTests.yml @@ -3,8 +3,7 @@ name: cmakeCI on: pull_request: branches: - - 'cmake' - - 'cmaketestSetUp' + - 'cmake**' jobs: runBasicTests: uses: ./.github/workflows/cmakeAndTest.yml diff --git a/regtest/basic/rt-Matrix/CMakeLists.txt b/regtest/basic/rt-Matrix/CMakeLists.txt new file mode 100644 index 0000000000..23fd2ec259 --- /dev/null +++ b/regtest/basic/rt-Matrix/CMakeLists.txt @@ -0,0 +1,7 @@ +#changed the name from make-4 to something more meaningful +PLUMED_TEST(rt-Matrix TYPE make) + +#the following variable is the original config file +set(originalConfig [[ +type=make +]] ) diff --git a/regtest/basic/rt-make-4/Makefile b/regtest/basic/rt-Matrix/Makefile similarity index 100% rename from regtest/basic/rt-make-4/Makefile rename to regtest/basic/rt-Matrix/Makefile diff --git a/regtest/basic/rt-make-4/config b/regtest/basic/rt-Matrix/config similarity index 100% rename from regtest/basic/rt-make-4/config rename to regtest/basic/rt-Matrix/config diff --git a/regtest/basic/rt-make-4/main.cpp b/regtest/basic/rt-Matrix/main.cpp similarity index 100% rename from regtest/basic/rt-make-4/main.cpp rename to regtest/basic/rt-Matrix/main.cpp diff --git a/regtest/basic/rt-make-4/output.reference b/regtest/basic/rt-Matrix/output.reference similarity index 100% rename from regtest/basic/rt-make-4/output.reference rename to regtest/basic/rt-Matrix/output.reference diff --git a/regtest/basic/rt-make-4/CMakeLists.txt b/regtest/basic/rt-make-4/CMakeLists.txt deleted file mode 100644 index f0f6344261..0000000000 --- a/regtest/basic/rt-make-4/CMakeLists.txt +++ /dev/null @@ -1,6 +0,0 @@ -PLUMED_TEST(rt-make-4 TYPE make -) -#the following variable is the original config file -set(originalConfig [[ -type=make -]] ) diff --git a/regtest/basic/rt-make-fortran/plumed_regtest_after b/regtest/basic/rt-make-fortran/plumed_regtest_after index 82267f01cf..6acc27e761 100755 --- a/regtest/basic/rt-make-fortran/plumed_regtest_after +++ b/regtest/basic/rt-make-fortran/plumed_regtest_after @@ -1,2 +1,4 @@ #! /usr/bin/env bash -nm test1.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat +nm build/CMakeFiles/exe.dir/test1.f90.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat +# ??may be changed (like in make-fortran08) to +# nm build/CMakeFiles/exe.dir/*.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat diff --git a/regtest/basic/rt-make-fortran08/plumed_regtest_after b/regtest/basic/rt-make-fortran08/plumed_regtest_after index e7ea68a655..7fed146fb8 100755 --- a/regtest/basic/rt-make-fortran08/plumed_regtest_after +++ b/regtest/basic/rt-make-fortran08/plumed_regtest_after @@ -1,2 +1,2 @@ #! /usr/bin/env bash -nm *.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat +nm ./build/CMakeFiles/exe.dir/*.o | grep "plumed_f_[A-Za-z0-9]*_$" > names.dat diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 53fae1760c..2ce78609ee 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -124,6 +124,7 @@ setup() { exit 1 fi + #TODO: This may need some tweeking (the old version were functions with export inside, now custom_skip is a script) if [[ -x plumed_custom_skip ]]; then if ./plumed_custom_skip; then if [ "$TRAVIS" = true ] || [ "$GITHUB_ACTIONS" = true ]; then @@ -216,10 +217,15 @@ install (TARGETS exe EOF mkdir build { + # This workflow gives errors with the LD_LIBRARY_PATH because install strips + # the path to the linked shared objects (?maybe?) + # cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && + # cmake --build ./build && + # cmake --install ./build && + # ${mpi} ${valgrind} ./build/exe $arg cmake -B ./build -S . -DCMAKE_BUILD_TYPE:STRING=Release && cmake --build ./build && - cmake --install ./build && - ${mpi} ${valgrind} ./exe $arg + ${mpi} ${valgrind} ./build/exe $arg } >out 2>err if [[ -s err ]]; then echo "####stderr contains:####" diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 0737d1caae..8c3d4c5626 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -22,6 +22,7 @@ set (PLUMED_PATCHES ${PLUMED_MAIN_DIR}/patches) option(allmodules_activate "Activates all modules" OFF) option(allmodules_default "Revert all module to their default state" OFF) +option(option_relaxed_dependencies "Ignore the modules that depend on a not found external library" OFF) #this is a list of the activated modules that will be included into the kernel set(modulesForKernel "") diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt index d5c3b3cb7b..28e843ce67 100644 --- a/src/cmake/CMakeLists.txt +++ b/src/cmake/CMakeLists.txt @@ -18,7 +18,7 @@ foreach(opt endforeach() #these packages are called with find_package(name) without options -foreach(dep BLAS LAPACK OpenMP MPI GSL ZLIB Backtrace) +foreach(dep BLAS LAPACK OpenMP MPI GSL ZLIB Backtrace Torch) if(${dep}_FOUND) list(APPEND EXTERNAL_PACKAGES "find_dependency(${dep})") endif() diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index e4b55e8bf4..171baaad8a 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -146,6 +146,7 @@ foreach(t ${PLUMED_HAS_not}) string(TOLOWER ${t} t) LIST(APPEND PLUMED_HAS "has ${t} off") endforeach(t ${PLUMED_HAS_wip}) + list(SORT PLUMED_HAS) list(JOIN PLUMED_HAS "\n" PLUMED_HAS) diff --git a/src/pytorch/CMakeLists.txt b/src/pytorch/CMakeLists.txt index c975483afa..e46f781070 100644 --- a/src/pytorch/CMakeLists.txt +++ b/src/pytorch/CMakeLists.txt @@ -1,6 +1,7 @@ #the variable module_name is set up as a sugar to reduce "copy-paste" errors set (module_name "pytorch") #Note that the macros here require this directory added as a subdir of plumed/src + DECLAREPLUMEDMODULE(${module_name} OFF SOURCES @@ -10,3 +11,30 @@ NEEDS DEPENDS function #reference tools core lepton ) + +if (module_${module_name}) + #if I use 'REQUIRED' the cmake process is broken if Torch is not found + find_package(Torch) + if (Torch_FOUND) + target_link_libraries(${module_name} PRIVATE ${TORCH_LIBRARIES}) + #This broadcast the option to everithing + target_compile_definitions(config INTERFACE "__PLUMED_HAS_LIBTORCH=1") + if (${CMAKE_CXX_STANDARD} LESS 14) + set_property(TARGET ${module_name} PROPERTY CXX_STANDARD 14) + endif() + set(Torch_FOUND Torch_FOUND PARENT_SCOPE) + else() + if(option_relaxed_dependencies) + #with relaxed + message(WARNING "Torch not found, module_${module_name} will be deactivated") + set(module_${module_name} OFF CACHE BOOL "activate module ${dir}" FORCE) + else() + #this does not break the cmake configuration, but stops the build + message(SEND_ERROR "Torch not found, libtorch cannot be linked.\n" + "Please follow the instruction of the previous warning or " + "deactivate module_${module_name}" + ) + endif() + + endif() +endif() \ No newline at end of file From 90b5ae9246f5ca2f33eeae6ad4ee7a79299e9767 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 29 Sep 2023 10:26:34 +0200 Subject: [PATCH 179/182] Set up the cmake fortran compilaion (#26) * starting to add the fortran compilation * set up few checks for the future * now the make test works * removed the skip condition from the "should fail tests" * adding some documentation to make things clearer --------- Co-authored-by: Daniele Rapetti --- fortran/CMakeLists.txt | 22 ++++- fortran/Makefile | 1 + regtest/CMakeLists.txt | 19 +++- regtest/basic/rt-make-c11/CMakeLists.txt | 1 + regtest/basic/rt-make-fortran/CMakeLists.txt | 1 + .../basic/rt-make-fortran08/CMakeLists.txt | 1 + regtest/scripts/run_ctest | 89 ++++++++++++++++++- .../checkMODULESFAIL/CMakeLists.txt | 1 + .../testIntegrity/checkNEEDS/CMakeLists.txt | 1 + src/cmake/CMakeLists.txt | 37 +++++--- src/cmake/PlumedConfig.cmake.in | 37 +++++++- 11 files changed, 190 insertions(+), 20 deletions(-) diff --git a/fortran/CMakeLists.txt b/fortran/CMakeLists.txt index 7da53c633f..fb7b4c0dc1 100644 --- a/fortran/CMakeLists.txt +++ b/fortran/CMakeLists.txt @@ -1,6 +1,24 @@ +cmake_minimum_required(VERSION 3.20.2) +#This directory can be compiled as an autonomos project + +#install file for install-mode plumed install( FILES plumed_f08.f90 plumed.f90 - DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/fortran + DESTINATION ${DIRS_EXTRA_INSTALL}/fortran PERMISSIONS OWNER_WRITE OWNER_READ GROUP_READ WORLD_READ -) \ No newline at end of file +) + +#copy file for build-only plumed +file(COPY plumed_f08.f90 plumed.f90 +DESTINATION ${CMAKE_BINARY_DIR}/lib/plumed/fortran +USE_SOURCE_PERMISSIONS +) +include(CheckLanguage) +check_language(Fortran) +if(NOT CMAKE_Fortran_COMPILER) + message(STATUS "Fortran cannot be compiled") + return() +endif() + +#project(Plumed2Fortran LANGUAGES CXX Fortran) diff --git a/fortran/Makefile b/fortran/Makefile index 3da729e1cf..70719e393f 100644 --- a/fortran/Makefile +++ b/fortran/Makefile @@ -1,3 +1,4 @@ +#To the developer: use this simple makefile to generate the fortran interfaces all: plumed.f90 plumed_f08.f90 plumed.f90: plumed.f90.template diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 4a72acf531..1b98bdd0c2 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -12,7 +12,7 @@ if(NOT TARGET Plumed2::plumed_bin) #when testing in the build environment set(STANDALONE_TESTS ON) else() - set (Plumed2_DIR "${CMAKE_BINARY_DIR}/src/cmake") + set (Plumed2_DIR "${CMAKE_BINARY_DIR}/lib/cmake/plumed") endif() set(PLUMED_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}) @@ -20,6 +20,7 @@ set(run_ctest ${CMAKE_CURRENT_SOURCE_DIR}/scripts/run_ctest) #set (failRegex "FAILURE;ERROR;WARNING") set (failRegex "FAILURE;ERROR") +set (skipRegex "NOT_APPLICABLE") set(PLUMED_TEST_KNOWN_TYPES simplemd @@ -39,6 +40,7 @@ function(PLUMED_TEST test_name) #[EXPORTVARIABLES variable1 value1 variable2 value2 ...] #[NEEDS component1 component2 ...] #[MODULES module1 module2 ...] + #[COMPILER_LANGUAGE C11 or Fortran08] #[LABELS label1 label2 ...] #) @@ -67,13 +69,15 @@ function(PLUMED_TEST test_name) # #With EXTRAFILES the user can specify a list of paths to files to be copied in the test directory # - # #With NEEDS the user can specify a list needed components, if the specified #componets are not found by `plumed config has componentname` the test will be skipped. # #With MODULES the user can specify a list needed modules, if the specified #componets are not found by `plumed config module modulename` the test will be skipped. # + #With COMPILER_LANGUAGE you can specify Fortan08 or C11 and the make test will be skipped if the compiler is not compatible (works ONLY + #for make tests), note the argments are case insensitive + # #With LABELS the user can specify a collection of keyword that can be use to #limit the number of test to be runned with ctest. The type and the home #directory of the test are automatically set up as labels @@ -82,7 +86,7 @@ function(PLUMED_TEST test_name) # will be automatically prepended to the specified arguments set(options "") - set(oneValueArgs "TYPE;ARGS;MPIPROCS") + set(oneValueArgs "TYPE;ARGS;MPIPROCS;COMPILER_LANGUAGE") set(multiValueArgs "EXTRAFILES;EXPORTVARIABLES;NEEDS;LABELS;MODULES") cmake_parse_arguments(PARSE_ARGV 1 PLUMED_TEST "${options}" "${oneValueArgs}" "${multiValueArgs}" ) @@ -108,6 +112,13 @@ function(PLUMED_TEST test_name) if(PLUMED_TEST_MPIPROCS) set(PLUMED_TEST_MPIPROCS "-p${PLUMED_TEST_MPIPROCS}") endif() + + if(PLUMED_TEST_COMPILER_LANGUAGE) + string(TOLOWER ${PLUMED_TEST_COMPILER_LANGUAGE} PLUMED_TEST_COMPILER_LANGUAGE) + set(PLUMED_TEST_COMPILER_LANGUAGE "-c${PLUMED_TEST_COMPILER_LANGUAGE}") + endif() + + if(PLUMED_TEST_EXTRAFILES) set (t) foreach(extra IN LISTS PLUMED_TEST_EXTRAFILES) @@ -163,6 +174,7 @@ function(PLUMED_TEST test_name) -d${CMAKE_CURRENT_SOURCE_DIR} ${PLUMED_TEST_MPIPROCS} ${PLUMED_TEST_EXTRAFILES} + ${PLUMED_TEST_COMPILER_LANGUAGE} ${nopt} ${PLUMED_TEST_NEEDS} ${mopt} ${PLUMED_TEST_MODULES} ${PLUMED_TEST_EXPORTVARIABLES} @@ -180,6 +192,7 @@ function(PLUMED_TEST test_name) set_tests_properties(${testname} PROPERTIES FAIL_REGULAR_EXPRESSION "${failRegex}" + SKIP_REGULAR_EXPRESSION "${skipRegex}" SKIP_RETURN_CODE 125 LABELS "${PLUMED_TEST_LABELS}") endfunction(PLUMED_TEST) diff --git a/regtest/basic/rt-make-c11/CMakeLists.txt b/regtest/basic/rt-make-c11/CMakeLists.txt index 8954528115..1e2f15405f 100644 --- a/regtest/basic/rt-make-c11/CMakeLists.txt +++ b/regtest/basic/rt-make-c11/CMakeLists.txt @@ -1,6 +1,7 @@ PLUMED_TEST(rt-make-c11 TYPE make EXPORTVARIABLES PLUMED_STACK_TRACE "no" +COMPILER_LANGUAGE C11 ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-fortran/CMakeLists.txt b/regtest/basic/rt-make-fortran/CMakeLists.txt index bab165abf6..48466bb98c 100644 --- a/regtest/basic/rt-make-fortran/CMakeLists.txt +++ b/regtest/basic/rt-make-fortran/CMakeLists.txt @@ -1,4 +1,5 @@ PLUMED_TEST(rt-make-fortran TYPE make +COMPILER_LANGUAGE Fortran ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/basic/rt-make-fortran08/CMakeLists.txt b/regtest/basic/rt-make-fortran08/CMakeLists.txt index 5315b83cf3..7b5e9c03b5 100644 --- a/regtest/basic/rt-make-fortran08/CMakeLists.txt +++ b/regtest/basic/rt-make-fortran08/CMakeLists.txt @@ -1,6 +1,7 @@ PLUMED_TEST(rt-make-fortran08 TYPE make EXPORTVARIABLES PLUMED_STACK_TRACE "no" +COMPILER_LANGUAGE Fortran08 ) #the following variable is the original config file set(originalConfig [[ diff --git a/regtest/scripts/run_ctest b/regtest/scripts/run_ctest index 2ce78609ee..80ee4df5ac 100755 --- a/regtest/scripts/run_ctest +++ b/regtest/scripts/run_ctest @@ -197,18 +197,101 @@ run_make() { files=$(ls ./*.cpp ./*.f90 ./*.c 2>/dev/null) if [[ -n ${filesf90} ]]; then otherLang="${otherLang}enable_language (Fortran)\n" + if [[ $compiler_language = "fortran08" ]]; then + otherLang=$( + cat <CMakeLists.txt cmake_minimum_required(VERSION 3.20) project(exe-test CXX) $(echo -e "$otherLang") find_package(Plumed2 REQUIRED) +$(echo -e "$compileLibs") add_executable(exe ${files}) target_link_libraries(exe PUBLIC - Plumed2::sharedplumedMain + Plumed2::sharedplumedMain $otherLibs #automatically links to the shared kernel Plumed2::sharedplumedKernel ) install (TARGETS exe @@ -293,12 +376,13 @@ set -o pipefail extra_files=() valgrind="env" - while getopts "a:d:e:f:l:m:n:p:v" option; do + while getopts "a:c:d:e:f:l:m:n:p:v" option; do #echo "$option -> ${OPTARG}" case "$option" in #the a) args=${OPTARG} ;; #the directory with the source of the test + c) compiler_language=${OPTARG} ;; d) dir=${OPTARG} ;; e) name=${OPTARG%=*} @@ -340,6 +424,7 @@ EOF export args export plumed_modules export plumed_needs + export compiler_language export extra_files export valgind export plumed diff --git a/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt index 10bf5664e7..ff967797b2 100644 --- a/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt +++ b/regtest/testIntegrity/checkMODULESFAIL/CMakeLists.txt @@ -9,3 +9,4 @@ set_tests_properties(${TEST_DIR}-checkMODULES_SHOULD_FAIL PROPERTIES WILL_FAIL ON ) set_property(TEST ${TEST_DIR}-checkMODULES_SHOULD_FAIL PROPERTY SKIP_RETURN_CODE) +set_property(TEST ${TEST_DIR}-checkMODULES_SHOULD_FAIL PROPERTY SKIP_REGULAR_EXPRESSION) diff --git a/regtest/testIntegrity/checkNEEDS/CMakeLists.txt b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt index 6e3b690fe9..a5fc8bdac4 100644 --- a/regtest/testIntegrity/checkNEEDS/CMakeLists.txt +++ b/regtest/testIntegrity/checkNEEDS/CMakeLists.txt @@ -6,3 +6,4 @@ set_tests_properties(${TEST_DIR}-checkNEEDS_SHOULD_FAIL PROPERTIES WILL_FAIL ON ) set_property(TEST ${TEST_DIR}-checkNEEDS_SHOULD_FAIL PROPERTY SKIP_RETURN_CODE) +set_property(TEST ${TEST_DIR}-checkNEEDS_SHOULD_FAIL PROPERTY SKIP_REGULAR_EXPRESSION) diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt index 28e843ce67..e918c27b3b 100644 --- a/src/cmake/CMakeLists.txt +++ b/src/cmake/CMakeLists.txt @@ -50,35 +50,51 @@ if(BoostCompontents) endif() list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) - +#this is the installed version configure_package_config_file( PlumedConfig.cmake.in - Plumed2Config.cmake + "Plumed2Config.cmake" + INSTALL_DESTINATION + ${DIRS_CMAKE_INSTALL} + PATH_VARS + DIRS_INCLUDE_INSTALL + DIRS_LIB_INSTALL + DIRS_BIN_INSTALL + DIRS_EXTRA_INSTALL +) +#This is the build version +configure_package_config_file( + PlumedConfig.cmake.in + "${CMAKE_BINARY_DIR}/lib/cmake/plumed/Plumed2Config.cmake" INSTALL_DESTINATION - ${DIRS_CMAKE_INSTALL} - PATH_VARS DIRS_INCLUDE_INSTALL - DIRS_LIB_INSTALL - DIRS_BIN_INSTALL + ${CMAKE_BINARY_DIR}/lib/cmake/plumed/ + PATH_VARS + DIRS_INCLUDE_INSTALL + DIRS_LIB_INSTALL + DIRS_BIN_INSTALL + DIRS_EXTRA_INSTALL + INSTALL_PREFIX + ${CMAKE_BINARY_DIR} ) ################################################################################ ######################Creating Plumed2ConfigVersion.cmake####################### ################################################################################ -write_basic_package_version_file(Plumed2ConfigVersion.cmake +write_basic_package_version_file("${CMAKE_BINARY_DIR}/lib/cmake/plumed/Plumed2ConfigVersion.cmake" VERSION ${PLUMED_VERSION_MAJOR}.${PLUMED_VERSION_MINOR}.${PLUMED_VERSION_PATCH} #COMPATIBILITY COMPATIBILITY SameMinorVersion ) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/Plumed2Config.cmake - ${CMAKE_CURRENT_BINARY_DIR}/Plumed2ConfigVersion.cmake + ${CMAKE_BINARY_DIR}/lib/cmake/plumed/Plumed2ConfigVersion.cmake PlumedUserMacros.cmake #This installs the macros for the user DESTINATION ${DIRS_CMAKE_INSTALL} ) #this is needed to have PlumedUserMacros.cmake avaiable in the build configuration file(COPY PlumedUserMacros.cmake - DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + DESTINATION ${CMAKE_BINARY_DIR}/lib/cmake/plumed/ ) foreach(exportetTargets Plumed2MODULES Plumed2WRAPPERS Plumed2LIBS Plumed2EXEC) @@ -88,6 +104,7 @@ foreach(exportetTargets Plumed2MODULES Plumed2WRAPPERS Plumed2LIBS Plumed2EXEC) ) export(EXPORT ${exportetTargets} NAMESPACE Plumed2:: - FILE "${CMAKE_CURRENT_BINARY_DIR}/${exportetTargets}.cmake" + FILE "${CMAKE_BINARY_DIR}/lib/cmake/plumed/${exportetTargets}.cmake" ) endforeach(exportetTargets ) + diff --git a/src/cmake/PlumedConfig.cmake.in b/src/cmake/PlumedConfig.cmake.in index 415bc3478f..b8e0c89162 100644 --- a/src/cmake/PlumedConfig.cmake.in +++ b/src/cmake/PlumedConfig.cmake.in @@ -14,9 +14,40 @@ include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") #user macros are included in this .cmake include("${CMAKE_CURRENT_LIST_DIR}/PlumedUserMacros.cmake") -#set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") -#set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") -#set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") +#TODO: set up the build dir to work with these in build-only mode +# set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") +set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") +# set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") +set_and_check(Plumed2_EXTRA_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@") +set_and_check(Plumed2_FORTRAN_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/fortran") +# set_and_check(Plumed2_VIM_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/vim") +# set_and_check(Plumed2_SCRIPTS_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/scripts") +# set_and_check(Plumed2_PATCHES_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/patches") + +#TODO: add to the manual: +# To compile a fortran executable with plumed you have (at least) two ways write the CMakeLists.txt: +# Method 1: +# ``` +# cmake_minimum_required(VERSION 3.20) +# project(exe-test CXX Fortran) +# find_package(Plumed2 REQUIRED) +# add_executable(exe main.f9 source.f90 ${Plumed2_FORTRAN}) +# # and then link the wanted plumed library +# target_link_libraries(exe PUBLIC Plumed2::sharedplumedMain) +# ``` +# Method 2: +# ``` +# cmake_minimum_required(VERSION 3.20) +# project(exe-test CXX Fortran) +# find_package(Plumed2 REQUIRED) +# #compiling PlumedFortran as a separated library +# add_library (PlumedFortran ${Plumed2_FORTRAN}) +# add_executable(exe main.f9 source.f90) +# #and linking it to the exe along with the wanted plumed library +# target_link_libraries(exe PUBLIC Plumed2::sharedplumedKernel PlumedFortran) +# ``` +set(Plumed2_FORTRAN "${Plumed2_FORTRAN_DIR}/plumed.f90") +set(Plumed2_FORTRAN08 "${Plumed2_FORTRAN_DIR}/plumed_f08.f90") set(Plumed2_DIR "${CMAKE_CURRENT_LIST_DIR}") From d20116173c3817f5aecc2225fe2378be05893242 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 29 Sep 2023 18:34:55 +0200 Subject: [PATCH 180/182] Build-only config works, Fortan works in the CI with gcc(#32) * reactivating the fortran tests * vim dir now is prenset into the build-only configuration * regtest now use the right PLUMED_ROOT also in build-only * also scritpt and pathces dir are into the build-only configuration * also the include dir works now * BONUS: trying to cheat fortran in working in the CI * BONUS: trying to cheat fortran in working in the CI II * also bin behaves ok in build mode --------- Co-authored-by: Daniele Rapetti --- .github/workflows/cmakeAndTest.yml | 15 +++++++++------ CMakeLists.txt | 4 ++-- regtest/CMakeLists.txt | 2 +- scripts/CMakeLists.txt | 10 ++++++---- src/cmake/CMakeLists.txt | 6 ++++++ src/cmake/PlumedConfig.cmake.in | 22 ++++++++++++++++------ src/main/CMakeLists.txt | 3 +++ vim/CMakeLists.txt | 22 +++++++++++++++------- vim/vimsyntax.sh | 23 ++++++++++++++--------- 9 files changed, 72 insertions(+), 35 deletions(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 8c3d2069c6..37c07971de 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -74,7 +74,11 @@ jobs: if: env.BUILD_TYPE == 'Debug' run: | .ci/install.boost - + + - name: '[gcc] -fallow-argument-mismatch for gfortran' + if: matrix.compiler == 'gcc' + run: echo "FFLAGS=-fallow-argument-mismatch" >> $GITHUB_ENV + - name: Install INTEL compiler # install INTEL at last since it modifies CC and CXX if: matrix.compiler == 'intel' @@ -175,9 +179,6 @@ jobs: working-directory: ${{github.workspace}}/build # Build your program with the given configuration run: cmake --build . --config ${{env.BUILD_TYPE}} --parallel 4 - - #- name: Install - # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} - name: Checking the tests working-directory: ${{github.workspace}}/build @@ -190,8 +191,7 @@ jobs: id: tests working-directory: ${{github.workspace}}/build - # skipping fortran tests for now - run: ctest -j4 --output-on-failure -E "make-fortran" + run: ctest -j4 --output-on-failure - name: Archive test results uses: actions/upload-artifact@v3 @@ -205,3 +205,6 @@ jobs: !*/CMakeFiles/* !*/cmake_install.cmake !*/Makefile + + # - name: Test install procedure + # run: cmake --install ${{github.workspace}}/build --config ${{env.BUILD_TYPE}} \ No newline at end of file diff --git a/CMakeLists.txt b/CMakeLists.txt index 864297b4a2..bcc9fb9b3c 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -58,9 +58,9 @@ add_subdirectory(fortran) add_subdirectory(vim) install(DIRECTORY patches - DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}) + DESTINATION ${DIRS_EXTRA_INSTALL}) #This copy makes plumed work in the builddir -file(COPY patches DESTINATION ${CMAKE_BINARY_DIR}) +file(COPY patches DESTINATION ${DIRS_EXTRA_INSTALL}) enable_testing() add_subdirectory(regtest) \ No newline at end of file diff --git a/regtest/CMakeLists.txt b/regtest/CMakeLists.txt index 1b98bdd0c2..36da211d5e 100644 --- a/regtest/CMakeLists.txt +++ b/regtest/CMakeLists.txt @@ -159,7 +159,7 @@ function(PLUMED_TEST test_name) if(NOT STANDALONE_TESTS) list(APPEND PLUMED_TEST_EXPORTVARIABLES - "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}") + "-ePLUMED_ROOT=${CMAKE_BINARY_DIR}/lib/plumed") set(PLUMED_TEST_NOT_STANDALONELIB "-l${CMAKE_BINARY_DIR}/src") endif() diff --git a/scripts/CMakeLists.txt b/scripts/CMakeLists.txt index e29ea87920..9717b63908 100644 --- a/scripts/CMakeLists.txt +++ b/scripts/CMakeLists.txt @@ -8,7 +8,9 @@ selector.sh vim2html.sh ) -Message(AUTHOR_WARNING "the scripts are configured only with the \"Install\" configuration") +set(PLUMEDEXTRA_BINARY_DIR ${CMAKE_BINARY_DIR}/${DIRS_EXTRA_INSTALL}) +set(PLUMEDSCRIPTS_BINARY_DIR ${PLUMEDEXTRA_BINARY_DIR}/scripts) + foreach(script ${SCRIPTS}) install(FILES ${script} DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name}/scripts @@ -19,7 +21,7 @@ foreach(script ${SCRIPTS}) ) #This copy makes plumed work in the builddir file(COPY ${script} - DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + DESTINATION ${PLUMEDSCRIPTS_BINARY_DIR} USE_SOURCE_PERMISSIONS ) @@ -29,7 +31,7 @@ foreach(script ${SCRIPTS}) # Please keep them consistent #here is set up the "ifeq ($(PLUMED_INSTALL),Install)" # If plumed is installed, single paths can be overridden using env vars - file(CONFIGURE OUTPUT ${adaptedScript} + file(CONFIGURE OUTPUT ${PLUMEDEXTRA_BINARY_DIR}/${adaptedScript} CONTENT [[#! /usr/bin/env bash echo 'NOTE: shell only version, useful when plumed is cross compiled' >&2 export PLUMED_IS_INSTALLED=yes @@ -43,7 +45,7 @@ source "${PLUMED_ROOT}/scripts/@script@" @ONLY ) - install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${adaptedScript} + install(FILES ${PLUMEDEXTRA_BINARY_DIR}/${adaptedScript} DESTINATION ${CMAKE_INSTALL_LIBDIR}/${program_name} PERMISSIONS OWNER_WRITE diff --git a/src/cmake/CMakeLists.txt b/src/cmake/CMakeLists.txt index e918c27b3b..40a75f2c6d 100644 --- a/src/cmake/CMakeLists.txt +++ b/src/cmake/CMakeLists.txt @@ -54,6 +54,7 @@ list(JOIN EXTERNAL_PACKAGES "\n" EXTERNAL_PACKAGES) configure_package_config_file( PlumedConfig.cmake.in "Plumed2Config.cmake" + NO_SET_AND_CHECK_MACRO INSTALL_DESTINATION ${DIRS_CMAKE_INSTALL} PATH_VARS @@ -62,10 +63,13 @@ configure_package_config_file( DIRS_BIN_INSTALL DIRS_EXTRA_INSTALL ) +set (tmp ${DIRS_INCLUDE_INSTALL}) +set(DIRS_INCLUDE_INSTALL ${CMAKE_BINARY_DIR}/includesource/plumed ${CMAKE_BINARY_DIR}/includebinary/plumed) #This is the build version configure_package_config_file( PlumedConfig.cmake.in "${CMAKE_BINARY_DIR}/lib/cmake/plumed/Plumed2Config.cmake" + NO_SET_AND_CHECK_MACRO INSTALL_DESTINATION ${CMAKE_BINARY_DIR}/lib/cmake/plumed/ PATH_VARS @@ -77,6 +81,8 @@ configure_package_config_file( ${CMAKE_BINARY_DIR} ) +set (DIRS_INCLUDE_INSTALL ${tmp}) +unset (tmp) ################################################################################ ######################Creating Plumed2ConfigVersion.cmake####################### ################################################################################ diff --git a/src/cmake/PlumedConfig.cmake.in b/src/cmake/PlumedConfig.cmake.in index b8e0c89162..7a23687eb2 100644 --- a/src/cmake/PlumedConfig.cmake.in +++ b/src/cmake/PlumedConfig.cmake.in @@ -2,6 +2,16 @@ set(Plumed2_VERSION @PLUMED_VERSION_MAJOR@.@PLUMED_VERSION_MINOR@.@PLUMED_VERSIO @PACKAGE_INIT@ +#overiding this for the build conf +macro(set_and_check _var _file) + set(${_var} "${_file}") + foreach(_check ${_file}) + if(NOT EXISTS "${_check}") + message(FATAL_ERROR "File or directory ${_check} referenced by variable ${_var} does not exist !") + endif() + endforeach() +endmacro() + include(CMakeFindDependencyMacro) @EXTERNAL_PACKAGES@ @@ -14,15 +24,15 @@ include("${CMAKE_CURRENT_LIST_DIR}/Plumed2EXEC.cmake") #user macros are included in this .cmake include("${CMAKE_CURRENT_LIST_DIR}/PlumedUserMacros.cmake") -#TODO: set up the build dir to work with these in build-only mode -# set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") +#TODO: ask for distinguish between the "include/plumed" and the "include" kind of installations +set_and_check(Plumed2_INCLUDE_DIR "@PACKAGE_DIRS_INCLUDE_INSTALL@") set_and_check(Plumed2_LIB_DIR "@PACKAGE_DIRS_LIB_INSTALL@") -# set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") +set_and_check(Plumed2_BIN_DIR "@PACKAGE_DIRS_BIN_INSTALL@") set_and_check(Plumed2_EXTRA_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@") set_and_check(Plumed2_FORTRAN_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/fortran") -# set_and_check(Plumed2_VIM_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/vim") -# set_and_check(Plumed2_SCRIPTS_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/scripts") -# set_and_check(Plumed2_PATCHES_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/patches") +set_and_check(Plumed2_VIM_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/vim") +set_and_check(Plumed2_SCRIPTS_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/scripts") +set_and_check(Plumed2_PATCHES_DIR "@PACKAGE_DIRS_EXTRA_INSTALL@/patches") #TODO: add to the manual: # To compile a fortran executable with plumed you have (at least) two ways write the CMakeLists.txt: diff --git a/src/main/CMakeLists.txt b/src/main/CMakeLists.txt index 953f937b8d..985bfa119b 100644 --- a/src/main/CMakeLists.txt +++ b/src/main/CMakeLists.txt @@ -17,6 +17,7 @@ target_link_libraries(plumed_bin PUBLIC ) set_target_properties(plumed_bin PROPERTIES RUNTIME_OUTPUT_NAME ${program_name} + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/${DIRS_BIN_INSTALL} ) #statically linked plumed @@ -29,6 +30,7 @@ target_link_libraries(plumed_bin_static PUBLIC ) set_target_properties(plumed_bin_static PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-static + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/${DIRS_BIN_INSTALL} ) #runtime linked plumed #->#$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) @@ -40,6 +42,7 @@ target_link_libraries(plumed_bin_runtime ) set_target_properties(plumed_bin_runtime PROPERTIES RUNTIME_OUTPUT_NAME ${program_name}-runtime + RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/${DIRS_BIN_INSTALL} ) install (TARGETS plumed_bin diff --git a/vim/CMakeLists.txt b/vim/CMakeLists.txt index 020fc36a45..17b700bfb7 100644 --- a/vim/CMakeLists.txt +++ b/vim/CMakeLists.txt @@ -1,17 +1,25 @@ +set(PLUMEDVIM_BINARY_DIR ${CMAKE_BINARY_DIR}/${DIRS_EXTRA_INSTALL}/vim) -add_custom_command(OUTPUT syntax/plumed.vim syntax/plumedf.vim - COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/vimsyntax.sh $ +add_custom_command(OUTPUT + ${PLUMEDVIM_BINARY_DIR}/syntax/plumed.vim + ${PLUMEDVIM_BINARY_DIR}/syntax/plumedf.vim + COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/vimsyntax.sh $ ${PLUMEDVIM_BINARY_DIR} DEPENDS Plumed2::plumed_bin WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} COMMENT "Generating vim syntax files") add_custom_target(vimSyntax ALL - DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/syntax/plumed.vim) -install(FILES "${CMAKE_CURRENT_BINARY_DIR}/syntax/plumed.vim" - "${CMAKE_CURRENT_BINARY_DIR}/syntax/plumedf.vim" + DEPENDS ${PLUMEDVIM_BINARY_DIR}/syntax/plumed.vim) +install(FILES "${PLUMEDVIM_BINARY_DIR}/syntax/plumed.vim" + "${PLUMEDVIM_BINARY_DIR}/syntax/plumedf.vim" DESTINATION "${DIRS_EXTRA_INSTALL}/vim/syntax" ) install(FILES scripts.vim DESTINATION ${DIRS_EXTRA_INSTALL}/vim) -install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/help - DESTINATION ${DIRS_EXTRA_INSTALL}/vim) \ No newline at end of file +install(DIRECTORY ${PLUMEDVIM_BINARY_DIR}/help + DESTINATION ${DIRS_EXTRA_INSTALL}/vim) +#build-only +file(COPY + ${CMAKE_CURRENT_SOURCE_DIR}/scripts.vim + DESTINATION ${PLUMEDVIM_BINARY_DIR}) + diff --git a/vim/vimsyntax.sh b/vim/vimsyntax.sh index 2afab3e2dc..db9c6603f4 100755 --- a/vim/vimsyntax.sh +++ b/vim/vimsyntax.sh @@ -1,10 +1,13 @@ #! /usr/bin/env bash plumed=$1 +vimFILESdir=$2 -mkdir -p syntax help +syntaxDIR=${vimFILESdir}/syntax +helpDIR=${vimFILESdir}/help +mkdir -p "${syntaxDIR}" "${helpDIR}" -cat >syntax/plumedf.vim <<\EOF +cat >"${syntaxDIR}/plumedf.vim" <<\EOF if exists("b:current_syntax") finish @@ -99,18 +102,18 @@ call PlumedColumn(0) EOF -actionsList=$($plumed --no-mpi manual --action --allactions 2> /dev/null) +actionsList=$($plumed --no-mpi manual --action --allactions 2>/dev/null) -if [[ -z "$actionsList" ]]; then +if [[ -z "$actionsList" ]]; then echo "Plumed returned no actions!" exit 1 fi actions="$( for a in $actionsList; do - $plumed --no-mpi manual --action "$a" --vim 2>/dev/null \ - | awk -v a="$a" 'BEGIN{ - help="help/" a ".txt" + $plumed --no-mpi manual --action "$a" --vim 2>/dev/null | + awk -v helpdir="${helpDIR}/" -v a="$a" 'BEGIN{ + help=helpdir a ".txt" print "****************************************" > help print "Short helpfile for action " a > help print "****************************************" > help @@ -126,6 +129,8 @@ actions="$( done )" +#the output of this parenteses will be redirected to +#>"${syntaxDIR}/plumed.vim" { cat <<\EOF " Vim syntax file @@ -313,7 +318,7 @@ fun! PlumedContextManual() if(m=="") return else - let name=s:path . "/help/" . m . ".txt" + let name=s:path . "help" . m . ".txt" if(exists("b:plumed_helpfile_vertical")) execute 'rightbelow vsplit | view ' name else @@ -458,7 +463,7 @@ endfun EOF -} >syntax/plumed.vim +} >"${syntaxDIR}/plumed.vim" # colors: # Constant From 435acccbad45815e00854cb75b313d4ed415d21f Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 3 Oct 2023 13:26:40 +0200 Subject: [PATCH 181/182] implemented ccache into the cmake CI --- .github/workflows/cmakeAndTest.yml | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index 37c07971de..fe265b609e 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -43,6 +43,17 @@ jobs: steps: - uses: actions/checkout@v3 + - uses: actions/cache@v3 + with: + path: ~/.ccache + key: ccache-reset1-linux${{ matrix.buildType }}${{matrix.mpi}}${{matrix.compiler}}hash-${{ github.sha }} + restore-keys: ccache-reset1-linux${{ matrix.buildType }}${{matrix.mpi}}${{matrix.compiler}}hash- + + - name: Set up Python + uses: actions/setup-python@v4 + with: + python-version: 3.7 + - name: Install generic packages run: | sudo apt-get update -qq @@ -164,7 +175,9 @@ jobs: # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type #set up without warnings run: > + ccache -s -M 100M; cmake -B ${{github.workspace}}/build + -DCMAKE_CXX_COMPILER_LAUNCHER=ccache -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} -Doption_relaxed_dependencies=ON -Dallmodules_activate=ON @@ -173,7 +186,8 @@ jobs: -Dallmodules_activate=ON -Denable_boost_serialization=ON -Denable_warnings_basic=OFF - -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install" + -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/install"; + ccache -s -M 100M - name: Build working-directory: ${{github.workspace}}/build From 0a6bb0dbdbd57fd96d4f8689b885e38a76d59d37 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 3 Oct 2023 13:34:35 +0200 Subject: [PATCH 182/182] forgot to set python to 3.9 --- .github/workflows/cmakeAndTest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/cmakeAndTest.yml b/.github/workflows/cmakeAndTest.yml index fe265b609e..78e8a37196 100644 --- a/.github/workflows/cmakeAndTest.yml +++ b/.github/workflows/cmakeAndTest.yml @@ -52,7 +52,7 @@ jobs: - name: Set up Python uses: actions/setup-python@v4 with: - python-version: 3.7 + python-version: 3.9 - name: Install generic packages run: |