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]
        config: [Debug]

    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

    - name: Install MPICH
      if: contains(matrix.mpi, 'mpich')
      run: mamba install mpich mpich-mpicc mpich-mpicxx mpich-mpifort

    - name: Install BLAS
      run: mamba install libopenblas libopenblas-ilp64 openblas openblas-ilp64

    - name: Install libxc
      run: mamba install libxc=6.2.2

    - 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
      run: |
        which gfortran
        FC=gfortran CC=gcc CPATH=$CONDA_PREFIX/include LD_LIBRARY_PATH=$CONDA_PREFIX/lib 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: FC=gfortran CC=gcc CPATH=$CONDA_PREFIX/include LD_LIBRARY_PATH=$CONDA_PREFIX/lib 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: |
        which gfortran
        FC=gfortran CC=gcc CPATH=$CONDA_PREFIX/include LD_LIBRARY_PATH=$CONDA_PREFIX/lib 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@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}