build.yml

name: CI
on: [push, pull_request]

env:
  CI: "ON"
  HOMEBREW_NO_ANALYTICS: "ON"
  HOMEBREW_NO_AUTO_UPDATE: "ON"
  HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON"
  HOMEBREW_NO_GITHUB_API: "ON"
  HOMEBREW_NO_INSTALL_CLEANUP: "ON"
  BUILD_DIR: _build
  INSTALL_DIR: _install

jobs:
  gcc-build:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest, macos-latest]
        config: [Debug]
        version: [11]

    steps:
    - name: Checkout code
      uses: actions/checkout@v3

    - name: Set up python
      uses: actions/setup-python@v4
      with:
        python-version: '3.x'

    # Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled
    # code. Therefore, 14.1 is selected below (which seems to be installed.)
    - name: Install GCC (OSX)
      if: ${{ contains(matrix.os, 'macos') }}
      run: |
        brew install gcc@${{ matrix.version }} openblas
        ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran
        ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc
        ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++
        echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
        xcversion select 14.1

    - name: Install GCC (Linux)
      if: ${{ contains(matrix.os, 'ubuntu') }}
      run: |
        sudo add-apt-repository ppa:ubuntu-toolchain-r/test
        sudo apt-get update
        sudo apt-get install -y gcc-${{ 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: Set Compiler (Linux)
      if: contains(matrix.os, 'ubuntu')
      run: |
        echo "FC=gfortran" >> $GITHUB_ENV
        echo "CC=gcc" >> $GITHUB_ENV

    - name: Set Compiler (OSX)
      if: contains(matrix.os, 'macos')
      run: |
        echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
        echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV

    - name: Compile and Install libXC
      run: |
        git clone https://gitlab.com/libxc/libxc.git
        cd libxc/
        git checkout 6.1.0
        FC=gfortran CC=gcc cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
        cd ${BUILD_DIR}
        make -j
        make install
        cd ../../

    - name: Set libXC search path
      if: contains(matrix.os, 'ubuntu') || contains(matrix.os, 'macos')
      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 ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DCMAKE_BUILD_TYPE=Debug .

    - name: Build project
      run: cmake --build ${BUILD_DIR}

    - name: Run regression tests
      run: |
        pushd ${BUILD_DIR}
        ctest -j 2 --output-on-failure
        popd

    - name: Install project
      run: |
        cmake --install ${BUILD_DIR}

  intel-build:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        fc: [ifx]
        cc: [icx]
    env:
      FC: ${{ matrix.fc }}
      CC: ${{ matrix.cc }}
      APT_PACKAGES: >-
        intel-oneapi-compiler-fortran
        intel-oneapi-compiler-dpcpp-cpp
        intel-oneapi-mkl
        intel-oneapi-mkl-devel
      CMAKE_OPTIONS: >-
        -DCMAKE_BUILD_TYPE=RelWithDebInfo

    steps:
    - name: Checkout code
      uses: actions/checkout@v3

    - name: Setup Python
      uses: actions/setup-python@v4
      with:
        python-version: 3.x

    - name: Add Intel repository
      if: contains(matrix.os, 'ubuntu')
      run: |
        wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
        echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
        sudo apt-get update

    - name: Install Intel oneAPI compiler
      if: contains(matrix.os, 'ubuntu')
      run: |
        sudo apt-get update
        sudo apt-get install ${APT_PACKAGES}
        source /opt/intel/oneapi/setvars.sh
        printenv >> $GITHUB_ENV

    - name: Compile and install libXC
      if: contains(matrix.os, 'ubuntu')
      run: |
        git clone https://gitlab.com/libxc/libxc.git
        cd libxc/
        git checkout 6.2.2
        cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
        cd ${BUILD_DIR}
        make -j
        make install
        cd ../../

    - name: Set libXC search path
      if: contains(matrix.os, 'ubuntu')
      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 -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} .

    - name: Build project
      run: cmake --build ${BUILD_DIR}

    - name: Run regression tests
      run: |
        pushd ${BUILD_DIR}
        ctest -j 2 --output-on-failure
        popd

    - name: Install project
      run: |
        cmake --install ${BUILD_DIR}