Add documentation to build GauXC

docs/conf.py

@@ -7,6 +7,7 @@
 extensions = [
     "myst_nb",
     "sphinx_book_theme",
+    "sphinx_design",
     "sphinx.ext.autodoc",
 ]
 

docs/gauxc/index.rst

@@ -0,0 +1,11 @@
+Integrating Skala in Electronic Structure Packages via GauXC
+============================================================
+
+The `GauXC <https://github.com/wavefunction91/gauxc>`__ library provides an implementation for evaluating exchange-correlation functionals from an input density matrix.
+We provide Skala as an extension to the GauXC library, allowing users to easily integrate Skala into electronic structure packages that already interface with GauXC.
+The following sections provide instructions on how to install GauXC with Skala support and how to use Skala in your own electronic structure package via GauXC.
+
+
+.. toctree::
+
+   installation

docs/gauxc/installation.rst

@@ -0,0 +1,346 @@
+Installing GauXC
+================
+
+In this section, we will provide instructions on how to install GauXC with Skala support based on the conda-forge ecosystem.
+As part of this tutorial we will be
+
+* installing dependencies for building GauXC
+* configuring GauXC with different options
+* testing our the Skala implementation in GauXC
+* installing the GauXC library
+* reusing GauXC from the CMake build system
+
+
+Prerequisites
+-------------
+
+For this tutorial, we will use the `mamba <https://mamba.readthedocs.io/en/latest/>`__ package manager for setting up the environment and installing dependencies.
+If you do not have mamba installed, you can download the `miniforge <https://conda-forge.org/download/>`__ installer.
+
+First, we will create a new environment with all the required dependencies for building GauXC with Skala support.
+We provide three different configurations depending on whether you want to build GauXC with OpenMP, MPI, or CUDA support.
+
+.. dropdown:: GauXC dependencies
+
+   The following dependencies are required for building GauXC with Skala support:
+
+   - C/C++ compiler (with C++17 support)
+   - CMake (version 3.15 or higher)
+   - `exchcxx <https://github.com/wavefunction91/exchcxx>`__\ * (version 1 or higher)
+   - `libxc <https://libxc.gitlab.io/>`__\ * (version 7 or higher)
+   - `integratorxx <https://github.com/wavefunction91/integratorxx>`__\ * (version 1 or higher)
+   - `gau2grid <https://github.com/psi4/gau2grid>`__\ * (version 2.0.6 or higher)
+   - `libtorch <https://docs.pytorch.org/cppdocs/installing.html>`__ (CPU or CUDA version depending on your configuration)
+   - `nlohmann_json <https://github.com/nlohmann/json>`__\ * (version 3.9.1 or higher)
+   - BLAS library (like OpenBLAS, MKL, etc.)
+
+   When building with MPI support via ``-DGAUXC_ENABLE_MPI=on`` (default ``off``),
+   the following dependencies are also required:
+
+   - MPI implementation (like OpenMPI, MPICH, etc.)
+
+   When building with Cuda support via ``-DGAUXC_ENABLE_CUDA=on`` (default ``off``),
+   the following dependencies are also required:
+
+   - CUDA toolkit
+   - `cuBLAS library <https://developer.nvidia.com/cublas>`__
+   - `Cutlass library <https://github.com/NVIDIA/cutlass>`__\ *
+   - `CUB library <https://github.com/NVIDIA/cccl/tree/main/cub>`__\ *
+
+   When building with HDF5 support via ``-DGAUXC_ENABLE_HDF5=on`` (default ``on``),
+   the following dependencies are also required:
+
+   - `HDF5 <https://support.hdfgroup.org/documentation>`__
+   - `HighFive <https://github.com/highfive-dev/highfive>`__\ * (version 2.4.0 or higher)
+
+   All libraries marked with a * can be automatically fetched by the GauXC build system
+   and do not need to be installed manually.
+
+For this, create a file named `environment.yml` with the following content:
+
+.. tab-set::
+   :sync-group: config
+
+   .. tab-item:: OpenMP
+
+      .. code-block:: yaml
+         :caption: environment.yml
+
+         name: gauxc-dev
+         channels:
+           - conda-forge
+         dependencies:
+           # build requirements
+           - c-compiler
+           - cxx-compiler
+           - cmake >=3.15,<4
+           - ninja
+           - nlohmann_json >=3.9
+           # host/runtime requirements
+           - exchcxx >=1.0
+           - gau2grid >=2.0.6
+           - hdf5
+           - libblas
+           - pytorch >=2.0 cpu_*
+
+   .. tab-item:: MPI
+
+      .. code-block:: yaml
+         :caption: environment.yml
+
+         name: gauxc-dev
+         channels:
+           - conda-forge
+         dependencies:
+           # build requirements
+           - c-compiler
+           - cxx-compiler
+           - cmake >=3.15,<4
+           - ninja
+           - nlohmann_json >=3.9
+           # host/runtime requirements
+           - openmpi  # pick mpich if that matches your stack
+           - exchcxx >=1.0
+           - gau2grid >=2.0.6
+           - hdf5 * mpi_*
+           - libblas
+           - pytorch >=2.0 cpu_*
+
+   .. tab-item:: CUDA
+
+      .. code-block:: yaml
+         :caption: environment.yml
+
+         name: gauxc-dev
+         channels:
+           - conda-forge
+         dependencies:
+           # build requirements
+           - c-compiler
+           - cxx-compiler
+           - cuda-compiler
+           - cmake >=3.15,<4
+           - ninja
+           - nlohmann_json >=3.9
+           # host/runtime requirements
+           - libxc >=7,<8
+           - gau2grid >=2.0.6
+           - hdf5
+           - libblas
+           - pytorch >=2.0 cuda*
+
+Create and activate the environment:
+
+.. code-block:: none
+
+   mamba env create -n gauxc-dev -f environment.yml
+   mamba activate gauxc-dev
+
+Verify that the toolchain is visible:
+
+.. code-block:: bash
+
+   cmake --version
+   python -c "import torch; print(torch.__version__)"
+
+
+Obtain GauXC with Skala
+-----------------------
+
+Download the pre-packaged source bundle from the Skala release page:
+
+.. code-block:: none
+
+   curl -L https://github.com/microsoft/skala/releases/download/v1.1.0/gauxc-skala.tar.gz | tar xzv
+
+.. tip::
+
+   To verify the downloaded tarball you can obtain a checksum
+
+   .. code-block:: none
+
+      curl -L https://github.com/microsoft/skala/releases/download/v1.1.0/gauxc-skala.tar.gz > gauxc-skala.tar.gz
+      curl -L https://github.com/microsoft/skala/releases/download/v1.1.0/gauxc-skala.tar.gz.sha256 | sha256sum -c
+      tar xzvf gauxc-skala.tar.gz
+
+The archive expands into a ``gauxc`` directory that already contains the Skala patches.
+
+
+Configure and build
+-------------------
+
+Create an out-of-tree build directory and pick the configuration that matches your backend.
+
+.. tab-set::
+   :sync-group: config
+
+   .. tab-item:: OpenMP
+
+      .. code-block:: none
+
+         cmake -B build -S gauxc -G Ninja \
+           -DGAUXC_ENABLE_OPENMP=on \
+           -DGAUXC_ENABLE_MPI=off \
+           -DGAUXC_ENABLE_CUDA=off \
+           -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX}
+         cmake --build build
+
+   .. tab-item:: MPI
+
+      .. code-block:: none
+
+         cmake -B build -S gauxc -G Ninja \
+           -DGAUXC_ENABLE_OPENMP=on \
+           -DGAUXC_ENABLE_MPI=on \
+           -DGAUXC_ENABLE_CUDA=off \
+           -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX}
+         cmake --build build
+
+   .. tab-item:: CUDA
+
+      .. code-block:: none
+
+         cmake -B build -S gauxc -G Ninja \
+           -DGAUXC_ENABLE_OPENMP=on \
+           -DGAUXC_ENABLE_MPI=off \
+           -DGAUXC_ENABLE_CUDA=on \
+           -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX}
+         cmake --build build
+
+.. tip::
+
+   If CMake cannot find libtorch, the ``Torch_DIR`` variable can be set to help discover the package.
+   For conda-forge installed pytorch this should be set as ``-DTorch_DIR=${CONDA_PREFIX}/share/cmake/Torch``
+   and for pip installed pytorch the CMake config file will be in ``${CONDA_PREFIX}/lib/python3.11/site-packages/torch/share/cmake/Torch``
+   where the Python version should be adjusted accordingly to the environment.
+
+
+Quick verification
+------------------
+
+After the build finishes, run the bundled regression test to confirm that Skala-enabled functionals
+are working correctly. The Skala implementation can run different traditional functionals, like PBE and TPSS,
+which can be compared against other libraries.
+
+.. code-block:: bash
+
+   cd gauxc/tests/ref_data
+   ../../../build/tests/standalone_driver onedft_input.inp
+
+Expected output includes the total TPSS energy computed using a checkpoint compatible for the Skala implementation
+for the reference density matrix.
+
+.. tip::
+
+   If the executable cannot locate libtorch or other shared libraries, double-check
+   that ``LD_LIBRARY_PATH`` includes ``${CONDA_PREFIX}/lib``
+   (activating the environment usually handles this).
+
+
+Install the library
+-------------------
+
+Install into the active conda environment so downstream projects can pick up the CMake config files.
+
+.. code-block:: bash
+
+   cmake --install build
+
+This installs headers, libraries, and CMake config.
+
+
+Integrate with your codebase
+----------------------------
+
+Using an installed GauXC
+~~~~~~~~~~~~~~~~~~~~~~~~
+
+Add the following to your CMake project, ensuring that ``CMAKE_PREFIX_PATH`` contains
+``${CONDA_PREFIX}`` (activation scripts typically set this).
+
+.. code-block:: cmake
+
+   find_package(gauxc CONFIG REQUIRED)
+
+   if(NOT gauxc_HAS_ONEDFT)
+     message(FATAL_ERROR "GauXC found but Skala/OneDFT was not enabled during the build")
+   endif()
+
+   target_link_libraries(my_dft_driver PRIVATE gauxc::gauxc)
+
+The imported target propagates include directories, compile definitions, and linkage against BLAS,
+Torch, and optional MPI/CUDA components.
+
+Embedding GauXC via FetchContent
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+If you need to vend GauXC directly from your build, use ``FetchContent`` while mirroring the
+options chosen above.
+
+.. code-block:: cmake
+
+   set(Skala_GauXC_URL "https://github.com/microsoft/skala/releases/download/v1.1.0/gauxc-skala.tar.gz")
+   set(Skala_GauXC_SHA256 "ed3102485f6d838c8076a03162b11a1d7c3fd52b212ba6a048db2e9089c98f3c")
+
+   option(Skala_GauXC_ENABLE_OPENMP "Enable OpenMP support in GauXC" ON)
+   option(Skala_GauXC_ENABLE_MPI "Enable MPI support in GauXC" OFF)
+   option(Skala_GauXC_ENABLE_CUDA "Enable CUDA support in GauXC" OFF)
+
+   find_package(gauxc QUIET CONFIG)
+   if(NOT gauxc_FOUND)
+     include(FetchContent)
+
+     message(STATUS "Could not find GauXC... Building GauXC from source")
+     message(STATUS "GAUXC URL: ${Skala_GauXC_URL}")
+
+     set(GAUXC_ENABLE_ONEDFT ON CACHE BOOL "" FORCE)
+     set(GAUXC_ENABLE_TESTS OFF CACHE BOOL "" FORCE)
+     set(GAUXC_ENABLE_OPENMP ${Skala_GauXC_ENABLE_OPENMP} CACHE BOOL "" FORCE)
+     set(GAUXC_ENABLE_MPI ${Skala_GauXC_ENABLE_MPI} CACHE BOOL "" FORCE)
+     set(GAUXC_ENABLE_CUDA ${Skala_GauXC_ENABLE_CUDA} CACHE BOOL "" FORCE)
+
+     FetchContent_Declare(
+       gauxc
+       URL ${Skala_GauXC_URL}
+       URL_HASH SHA256=${Skala_GauXC_SHA256}
+       DOWNLOAD_EXTRACT_TIMESTAMP ON
+     )
+     FetchContent_MakeAvailable(gauxc)
+
+   else()
+     if(NOT ${GAUXC_HAS_ONEDFT})
+       message(FATAL_ERROR "GauXC found but without Skala support enabled")
+     endif()
+     if(${Skala_GauXC_ENABLE_OPENMP} AND NOT ${GAUXC_HAS_OPENMP})
+       message(WARNING "GauXC Found with OpenMP support but Skala_GauXC_ENABLE_OPENMP is OFF")
+     endif()
+     if(${Skala_GauXC_ENABLE_MPI} AND NOT ${GAUXC_HAS_MPI})
+       message(WARNING "GauXC Found with MPI support but Skala_GauXC_ENABLE_MPI is OFF")
+     endif()
+     if(${Skala_GauXC_ENABLE_CUDA} AND NOT ${GAUXC_HAS_CUDA})
+       message(WARNING "GauXC Found with CUDA support but Skala_GauXC_ENABLE_CUDA is OFF")
+     endif()
+   endif()
+
+Troubleshooting
+---------------
+
+Torch not found
+  ensure ``Torch_DIR`` points to the libtorch CMake package inside the active environment,
+  or export ``Torch_DIR`` before running CMake.
+
+CUDA mismatch
+  the CUDA toolkit selected by conda must match the version baked into the
+  ``pytorch`` build; reinstall ``pytorch`` if necessary (e.g., ``pytorch ==2.3.* cuda118*``).
+
+Linker errors for BLAS/MPI
+  verify that the conda environment stayed active during the build and that ``cmake`` picked
+  the toolchain from ``${CONDA_PREFIX}`` via ``CMAKE_PREFIX_PATH``.
+
+Standalone driver cannot find densities
+  run it from ``gauxc/tests/ref_data`` since paths in density files are specified relative to the
+  current directory.
+
+.. note::
+
+   Need help? Open an issue on the `Skala repository <https://github.com/microsoft/skala/issues>`__.

docs/index.rst

@@ -27,6 +27,7 @@ Please stay tuned for updates and new releases.
    pyscf/scf_settings
    ase
    foundry
+   gauxc/index
 
 .. toctree::
    :maxdepth: 1

environment.yml

@@ -7,6 +7,7 @@ dependencies:
 - azure-identity
 - dftd3-python
 - e3nn
+- h5py
 - numpy
 - opt_einsum_fx
 - pyscf <2.10.0

pyproject.toml

@@ -38,6 +38,7 @@ optional-dependencies.doc = [
     "myst-nb",
     "sphinx",
     "sphinx-book-theme",
+    "sphinx-design",
 ]
 
 urls.repository = "https://github.com/microsoft/skala"