MPI-parallelization of sktwocnt #131
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: [push, pull_request] | |
| env: | |
| CI: "ON" | |
| BUILD_DIR: _build | |
| INSTALL_DIR: _install | |
| jobs: | |
| gcc-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| mpi: [nompi, openmpi] | |
| config: [Debug] | |
| version: [13] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Set up python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install GCC (Linux) | |
| run: | | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | |
| sudo apt-get update | |
| sudo apt-get install -y gcc-${{ 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 }} | |
| - 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=gfortran" >> $GITHUB_ENV | |
| echo "CC=gcc" >> $GITHUB_ENV | |
| - name: Install OpenMPI | |
| if: contains(matrix.mpi, 'openmpi') | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install libopenmpi-dev | |
| - name: Install MPICH | |
| if: contains(matrix.mpi, 'mpich') | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install mpich | |
| - name: Compile and Install libXC | |
| run: | | |
| git clone https://gitlab.com/libxc/libxc.git | |
| cd libxc/ | |
| git checkout 6.2.2 | |
| cmake -DCMAKE_INSTALL_PREFIX=${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: 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@v3 | |
| - 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} |