Support for libxc 7 #213
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] | |
| mpi: [nompi, mpich] | |
| libxc: [6, 7] | |
| config: [Debug] | |
| exclude: | |
| - mpi: nompi | |
| libxc: 6 | |
| 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" >> $GITHUB_ENV | |
| - name: Install OpenMPI | |
| if: contains(matrix.mpi, 'openmpi') | |
| run: mamba install openmpi openmpi-mpifort | |
| - name: Install MPICH | |
| if: contains(matrix.mpi, 'mpich') | |
| run: mamba install mpich mpich-mpifort | |
| - name: Install BLAS | |
| run: mamba install openblas libopenblas | |
| - name: Install libxc (6.2.2) | |
| if: contains(matrix.libxc, '6') | |
| run: mamba install libxc=6.2.2 | |
| - name: Install libxc (7.0.0) | |
| if: contains(matrix.libxc, '7') | |
| run: mamba install libxc=7.0.0 | |
| - name: Set libxc search path | |
| run: echo "CMAKE_PREFIX_PATH=${CONDA_PREFIX}/" >> $GITHUB_ENV | |
| - name: Install requirements (conda) | |
| run: mamba install cmake fypp numpy scipy | |
| - name: Configure build (-DTEST_MPI_PROCS=1) | |
| if: contains(matrix.mpi, 'nompi') || contains(matrix.libxc, '6') | |
| run: | | |
| cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \ | |
| -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \ | |
| -DCMAKE_BUILD_TYPE=${{ matrix.config }} -DTEST_MPI_PROCS=1 . | |
| # - name: Configure build (-DTEST_MPI_PROCS=2) | |
| # if: !contains(matrix.mpi, 'nompi') && !contains(matrix.libxc, '6') | |
| # run: | | |
| # cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \ | |
| # -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \ | |
| # -DCMAKE_BUILD_TYPE=${{ matrix.config }} -DTEST_MPI_PROCS=2 . | |
| # - name: Build project | |
| # run: cmake --build ${BUILD_DIR} | |
| # - name: Run regression tests (-j2) | |
| # if: contains(matrix.mpi, 'nompi') || contains(matrix.libxc, '6') | |
| # run: | | |
| # pushd ${BUILD_DIR} | |
| # ctest -j2 --output-on-failure | |
| # popd | |
| # - name: Run regression tests (-j1) | |
| # if: !contains(matrix.mpi, 'nompi') && !contains(matrix.libxc, '6') | |
| # 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} |