build.yml

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: |
          icx@2024.0.0
          ifx@2024.0.0
          mkl@2024.0.0

    - 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}