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Merged
vanderhe merged 4 commits into from
Dec 17, 2024
Merged

Reduce regression test run time #104

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75f6a80
Fix SK-parser bug
vanderhe Nov 22, 2024
cb136bb
Reduce the number of dimer distances in the tests
vanderhe Nov 22, 2024
ba256b3
Install gcc and libxc from conda-forge
vanderhe Dec 3, 2024
0847442
Add a comment covering the switch to mpich
vanderhe Dec 17, 2024
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85 changes: 35 additions & 50 deletions .github/workflows/build.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,32 +12,32 @@ jobs:

runs-on: ${{ matrix.os }}

defaults:
run:
shell: bash -l {0}

strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
mpi: [nompi, openmpi]
# Switch from openmpi to mpich, since installing openmpi-mpifort
# from the conda-forge channel downgrades gfortran at the moment
mpi: [nompi, mpich]
config: [Debug]
version: [13]

steps:
- name: Checkout code
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Set up python
uses: actions/setup-python@v4
- name: Set up miniforge
uses: conda-incubator/setup-miniconda@v3
with:
python-version: '3.x'
miniforge-version: latest
auto-activate-base: true
activate-environment: ""

- name: Install GCC (Linux)
run: |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }}
sudo update-alternatives \
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
run: mamba install c-compiler cxx-compiler fortran-compiler

- name: Enable MPI build
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
Expand All @@ -49,46 +49,33 @@ jobs:

- name: Set Compiler
run: |
echo "FC=gfortran" >> $GITHUB_ENV
echo "CC=gcc" >> $GITHUB_ENV
echo "FC=${CONDA_PREFIX}/bin/gfortran" >> $GITHUB_ENV
echo "CC=${CONDA_PREFIX}/bin/gcc" >> $GITHUB_ENV

- name: Install OpenMPI
if: contains(matrix.mpi, 'openmpi')
run: |
sudo apt-get update
sudo apt-get install libopenmpi-dev
run: mamba install openmpi openmpi-mpifort

- name: Install MPICH
if: contains(matrix.mpi, 'mpich')
run: |
sudo apt-get update
sudo apt-get install mpich
run: mamba install mpich mpich-mpifort

- name: Compile and Install libXC
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
git checkout 6.2.2
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
cd ${BUILD_DIR}
make -j2
make install
cd ../../
- name: Install BLAS
run: mamba install openblas libopenblas

- name: Set libXC search path
run: |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
- name: Install libxc
run: mamba install libxc=6.2.2

- name: Install requirements (pip)
run: |
pip3 install --upgrade pip
pip3 install wheel
pip3 install cmake fypp numpy scipy
- name: Set libxc search path
run: echo "CMAKE_PREFIX_PATH=${CONDA_PREFIX}/" >> $GITHUB_ENV

- name: Install requirements (conda)
run: mamba install cmake fypp numpy scipy

- name: Configure build
run: >-
cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI}
-DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
run: |
cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \
-DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \
-DCMAKE_BUILD_TYPE=${{ matrix.config }} .

- name: Build project
Expand All @@ -102,8 +89,7 @@ jobs:

- name: Configure build (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: |
cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 .
run: cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 .

- name: Run regression tests (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
Expand All @@ -113,8 +99,7 @@ jobs:
popd

- name: Install project
run: |
cmake --install ${BUILD_DIR}
run: cmake --install ${BUILD_DIR}

intel-build:

Expand All @@ -135,7 +120,7 @@ jobs:

steps:
- name: Checkout code
uses: actions/checkout@v3
uses: actions/checkout@v4

- name: Setup Python
uses: actions/setup-python@v4
Expand All @@ -157,7 +142,7 @@ jobs:
echo "FC=ifx" >> ${GITHUB_ENV}
echo "CC=icx" >> ${GITHUB_ENV}

- name: Compile and install libXC
- name: Compile and install libxc
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
Expand All @@ -168,7 +153,7 @@ jobs:
make install
cd ../../

- name: Set libXC search path
- name: Set libxc search path
run: |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV

Expand Down
7 changes: 3 additions & 4 deletions sktools/src/sktools/common.py
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Original file line number Diff line number Diff line change
Expand Up @@ -123,19 +123,18 @@ def writefloats(fp, nums, indent=0, indentstr=None, numperline=4,
PAT_FORTRAN_SEPARATOR = re.compile(r'[,]?\s+')


def split_fortran_fields(sep, maxsplit=0):
def split_fortran_fields(line, maxsplit=0):
''''Splits a line containing Fortran (numeric) fields.

Args:

sep (str): separator to use when splitting the string
line (str): Fortran style content to split
maxsplit (int): maximum number of splits allowed

'''

return [field for field in
PAT_FORTRAN_SEPARATOR.split(sep, maxsplit=maxsplit)
if len(field) > 1]
PAT_FORTRAN_SEPARATOR.split(line, maxsplit=maxsplit) if field]


def convert_fortran_floats(txt):
Expand Down
2 changes: 1 addition & 1 deletion sys/gnu.cmake
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Expand Up @@ -31,7 +31,7 @@ set(Fortran_FLAGS_RELWITHDEBINFO "-g ${Fortran_FLAGS_RELEASE}"
CACHE STRING "Fortran compiler flags for Release build")

set(Fortran_FLAGS_DEBUG
"-g -Wall -pedantic -std=f2018 -fcheck=all -ffpe-trap=invalid,zero -finit-real=nan -finit-integer='huge(1)'"
"-g -Wall -pedantic -std=f2018 -fcheck=all -frecursive -ffpe-trap=invalid,zero -finit-real=nan -finit-integer='huge(1)'"
CACHE STRING "Fortran compiler flags for Debug build")

set(Fortran_FLAGS_COVERAGE "-O0 -g --coverage")
Expand Down
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