build.yml

name: CI

on: [push, pull_request]

env:
  BUILD_DIR: _build

jobs:
  build:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        build: [meson, cmake, fpm]
        build-type: [debug]
        compiler: [gnu]
        version: [10]

        include:
        - os: ubuntu-20.04
          build: cmake
          build-type: debug
          compiler: gnu
          version: 8

        - os: macos-12
          build: cmake
          build-type: debug
          compiler: gnu
          version: 10

        - os: ubuntu-latest
          build: meson
          build-type: coverage
          compiler: gnu
          version: 9

        - os: macos-12
          build: meson
          build-type: debug
          compiler: gnu
          version: 10

        - os: ubuntu-latest
          build: meson
          build-type: debug
          compiler: gnu
          version: 11

        - os: ubuntu-20.04
          build: meson
          build-type: debug
          compiler: intel
          version: 2021.2.0

    defaults:
      run:
        shell: ${{ matrix.shell || 'bash -l {0}' }}

    env:
      FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }}
      CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }}
      GCC_V: ${{ matrix.version }}
      PYTHON_V: 3.8

    steps:
    - name: Checkout code
      uses: actions/checkout@v4

    - name: Install GCC (OSX)
      if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
      run: |
        brew install gcc@${{ env.GCC_V }}
        ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
        ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
        ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++

    - name: Install GCC (Linux)
      if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }}
      run: |
        sudo add-apt-repository ppa:ubuntu-toolchain-r/test
        sudo apt-get update
        sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }}
        sudo update-alternatives \
          --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \
          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \
          --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}

    - name: Install GCC (Windows)
      if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'gnu' }}
      uses: msys2/setup-msys2@v2
      with:
        msystem: MINGW64
        update: false
        install: >-
          git
          mingw-w64-x86_64-gcc-fortran
          mingw-w64-x86_64-lapack
          mingw-w64-x86_64-cmake
          mingw-w64-x86_64-meson
          mingw-w64-x86_64-ninja

    - name: Install dependencies
      if: ${{ ! contains(matrix.os, 'windows') }}
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: assets/ci/build-env.yaml

    - name: Prepare for cache restore
      if: ${{ matrix.compiler == 'intel' }}
      run: |
        sudo mkdir -p /opt/intel
        sudo chown $USER /opt/intel

    - name: Cache Intel install
      if: ${{ matrix.compiler == 'intel' }}
      id: cache-install
      uses: actions/cache@v4
      with:
        path: /opt/intel/oneapi
        key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}

    - name: Install Intel
      if: ${{ contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
      run: |
        bash assets/ci/setup-intel.sh

    - name: Setup Intel oneAPI environment
      if: ${{ matrix.compiler == 'intel' }}
      run: |
        source /opt/intel/oneapi/setvars.sh
        printenv >> $GITHUB_ENV

    - name: Configure build (meson)
      if: ${{ matrix.build == 'meson' }}
      run: >-
        meson setup ${{ env.BUILD_DIR }}
        --buildtype=debug
        --prefix=$PWD/_dist
        --libdir=lib
        --warnlevel=0
        -Db_coverage=${{ env.COVERAGE }}
      env:
        COVERAGE: ${{ matrix.build-type == 'coverage' }}

    - name: Configure build (CMake)
      if: ${{ matrix.build == 'cmake' }}
      run: >-
        cmake -B${{ env.BUILD_DIR }}
        -GNinja
        -DCMAKE_BUILD_TYPE=Debug
        -DCMAKE_INSTALL_PREFIX=$PWD/_dist
        -DCMAKE_INSTALL_LIBDIR=lib

    - name: Build library (fpm)
      if: ${{ matrix.build == 'fpm' }}
      run: fpm build

    - name: Build library
      if: ${{ matrix.build != 'fpm' }}
      run: ninja -C ${{ env.BUILD_DIR }}

    - name: Run unit tests (fpm)
      if: ${{ matrix.build == 'fpm' }}
      run: fpm test

    - name: Run unit tests (meson)
      if: ${{ matrix.build == 'meson' }}
      run: >-
         meson test
         -C ${{ env.BUILD_DIR }}
         --print-errorlogs
         --no-rebuild
         --num-processes 1
         --suite s-dftd3
         -t 2
      env:
        OMP_NUM_THREADS: 1,2,1

    - name: Run benchmarks
      if: ${{ matrix.build == 'meson' }}
      run: >-
         meson test
         -C ${{ env.BUILD_DIR }}
         --print-errorlogs
         --no-rebuild
         --num-processes 1
         --suite s-dftd3
         -t 2
         --benchmark

    - name: Run unit tests (ctest)
      if: ${{ matrix.build == 'cmake' }}
      run: |
         ctest --output-on-failure --parallel 2
      working-directory: ${{ env.BUILD_DIR }}
      env:
        OMP_NUM_THREADS: 1,2,1

    - name: Create coverage report
      if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
      run:
         ninja -C ${{ env.BUILD_DIR }} coverage

    - name: Install project
      if: ${{ matrix.build != 'fpm' }}
      run: |
        ninja -C ${{ env.BUILD_DIR }} install
        echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV

    - name: Create package
      if: ${{ matrix.build == 'meson' }}
      run: |
        tar cvf ${{ env.OUTPUT }} _dist
        xz -T0 ${{ env.OUTPUT }}
        echo "DFTD3_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
      env:
        OUTPUT: s-dftd3-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar

    - name: Upload package
      if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }}
      uses: actions/upload-artifact@v4
      with:
        name: ${{ env.DFTD3_OUTPUT }}
        path: ${{ env.DFTD3_OUTPUT }}

    - name: Upload coverage report
      if: ${{ matrix.build-type == 'coverage' }}
      uses: codecov/codecov-action@v4


  python:
    needs:
      - build
    runs-on: ${{ matrix.os }}
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        gcc_v: [10]
        python_v: ['3.8', '3.9', '3.10', '3.11', '3.12']

    env:
      FC: gfortran
      CC: gcc
      GCC_V: ${{ matrix.gcc_v }}
      PYTHON_V: ${{ matrix.python_v }}
      OMP_NUM_THREADS: 2,1
      DFTD3_OUTPUT: s-dftd3-gnu-${{ matrix.gcc_v }}-${{ matrix.os }}.tar.xz

    steps:
    - name: Checkout code
      uses: actions/checkout@v4

    - name: Install dependencies
      uses: mamba-org/setup-micromamba@v1
      with:
        environment-file: assets/ci/python-env.yaml
        create-args: |
          python=${{ matrix.python_v }}

    - name: Install GCC (OSX)
      if: ${{ contains(matrix.os, 'macos') }}
      run: |
        ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
        ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
        ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++

    - name: Install GCC (Linux)
      if: ${{ contains(matrix.os, 'ubuntu') }}
      run: >-
        sudo update-alternatives
        --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
        --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}

    - name: Download package
      uses: actions/download-artifact@v4
      with:
        name: ${{ env.DFTD3_OUTPUT }}

    - name: Unpack package
      run: |
        tar xvf ${{ env.DFTD3_OUTPUT }}
        echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV

    - name: Copy parameter file
      run: |
        cp assets/parameters.toml python/dftd3

    - name: Install Python extension module (pip)
      run: pip3 install . -vv
      working-directory: python
      env:
        PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD3_PREFIX }}/lib/pkgconfig

    - name: Test Python API
      run: pytest --pyargs dftd3 --cov=dftd3 -vv
      env:
        LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib
        DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib

    - run: pip3 install coverage

    - name: Upload coverage report
      uses: codecov/codecov-action@v4