Add a comment covering the switch to mpich #267
Workflow file for this run
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name: CI | |
on: [push, pull_request] | |
env: | |
CI: "ON" | |
BUILD_DIR: _build | |
INSTALL_DIR: _install | |
jobs: | |
gcc-build: | |
runs-on: ${{ matrix.os }} | |
defaults: | |
run: | |
shell: bash -l {0} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-latest] | |
# Switch from openmpi to mpich, since installing openmpi-mpifort | |
# from the conda-forge channel downgrades gfortran at the moment | |
mpi: [nompi, mpich] | |
config: [Debug] | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v4 | |
- name: Set up miniforge | |
uses: conda-incubator/setup-miniconda@v3 | |
with: | |
miniforge-version: latest | |
auto-activate-base: true | |
activate-environment: "" | |
- name: Install GCC (Linux) | |
run: mamba install c-compiler cxx-compiler fortran-compiler | |
- name: Enable MPI build | |
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich') | |
run: echo "WITH_MPI=true" >> $GITHUB_ENV | |
- name: Disable MPI build | |
if: contains(matrix.mpi, 'nompi') | |
run: echo "WITH_MPI=false" >> $GITHUB_ENV | |
- name: Set Compiler | |
run: | | |
echo "FC=${CONDA_PREFIX}/bin/gfortran" >> $GITHUB_ENV | |
echo "CC=${CONDA_PREFIX}/bin/gcc" >> $GITHUB_ENV | |
- name: Install OpenMPI | |
if: contains(matrix.mpi, 'openmpi') | |
run: mamba install openmpi openmpi-mpifort | |
- name: Install MPICH | |
if: contains(matrix.mpi, 'mpich') | |
run: mamba install mpich mpich-mpifort | |
- name: Install BLAS | |
run: mamba install openblas libopenblas | |
- name: Install libxc | |
run: mamba install libxc=6.2.2 | |
- name: Set libxc search path | |
run: echo "CMAKE_PREFIX_PATH=${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}/${INSTALL_DIR} \ | |
-DCMAKE_BUILD_TYPE=${{ matrix.config }} . | |
- name: Build project | |
run: cmake --build ${BUILD_DIR} | |
- name: Run regression tests | |
run: | | |
pushd ${BUILD_DIR} | |
ctest -j2 --output-on-failure | |
popd | |
- 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 . | |
- name: Run regression tests (TEST_MPI_PROCS=2) | |
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich') | |
run: | | |
pushd ${BUILD_DIR} | |
ctest -j1 --output-on-failure | |
popd | |
- name: Install project | |
run: cmake --install ${BUILD_DIR} | |
intel-build: | |
strategy: | |
matrix: | |
os: [ubuntu-latest] | |
config: [RelWithDebInfo] | |
runs-on: ${{ matrix.os }} | |
env: | |
FC: ifx | |
CC: icx | |
CMAKE_OPTIONS: >- | |
-DCMAKE_BUILD_TYPE=${{ matrix.config }} | |
-DFYPP_FLAGS='-DTRAVIS' | |
-DWITH_MPI=false | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v4 | |
- name: Setup Python | |
uses: actions/setup-python@v4 | |
with: | |
python-version: 3.x | |
- name: Setup Intel compiler | |
uses: rscohn2/setup-oneapi@v0 | |
with: | |
components: | | |
[email protected] | |
[email protected] | |
[email protected] | |
- name: Setup Intel environment | |
run: | | |
source /opt/intel/oneapi/setvars.sh | |
printenv >> ${GITHUB_ENV} | |
echo "FC=ifx" >> ${GITHUB_ENV} | |
echo "CC=icx" >> ${GITHUB_ENV} | |
- name: Compile and install libxc | |
run: | | |
git clone https://gitlab.com/libxc/libxc.git | |
cd libxc/ | |
git checkout 6.2.2 | |
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | |
cd ${BUILD_DIR} | |
make -j2 | |
make install | |
cd ../../ | |
- name: Set libxc search path | |
run: | | |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | |
- name: Install requirements (pip) | |
run: | | |
pip3 install --upgrade pip | |
pip3 install wheel | |
pip3 install cmake fypp numpy scipy | |
- name: Set extra CMake flags (Linux) | |
run: | | |
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV | |
- name: Configure build | |
run: | | |
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_DIR} . | |
- name: Build project | |
run: cmake --build ${BUILD_DIR} | |
- name: Run regression tests | |
run: | | |
pushd ${BUILD_DIR} | |
ctest -j2 --output-on-failure | |
popd | |
- name: Install project | |
run: | | |
cmake --install ${BUILD_DIR} |