MPI-parallelization of sktwocnt #130
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: ${{ matrix.os }} | ||
| strategy: | ||
| fail-fast: false | ||
| matrix: | ||
| os: [ubuntu-latest] | ||
| mpi: [nompi, openmpi] | ||
| config: [Debug] | ||
| version: [13] | ||
| steps: | ||
| - name: Checkout code | ||
| uses: actions/checkout@v3 | ||
| - name: Set up python | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: '3.x' | ||
| - name: Install GCC (Linux) | ||
| run: | | ||
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | ||
| sudo apt-get update | ||
| sudo apt-get install -y gcc-${{ 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} | ||
