Support for libxc 7 #208
Workflow file for this run
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| name: CI | ||
|
Check failure on line 1 in .github/workflows/build.yml
|
||
| 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 | ||
| if: contains(matrix.mpi, 'nompi') || contains(matrix.libxc, '6') | ||
| run: | | ||
| pushd ${BUILD_DIR} | ||
| ctest -j2 --output-on-failure | ||
| popd | ||
| 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} | ||
