ci.yml

name: CI
on: [push, pull_request]

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

    steps:
    - name: Checkout code
      uses: actions/checkout@v2

    - name: Set up environment (Linux)
      if: contains(matrix.os, 'ubuntu')
      run: |
        echo "SOURCEDIR=${PWD}" >> $GITHUB_ENV
        echo "WORKDIR=${PWD}" >> $GITHUB_ENV
        echo "FC=gfortran" >> $GITHUB_ENV
        echo "CC=gcc" >> $GITHUB_ENV
        echo "CXX=g++" >> $GITHUB_ENV
        sudo apt-get update
        sudo apt-get install cmake ninja-build
          
    # 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: Set up environment (OSX)
      if: contains(matrix.os, 'macos')
      run: |
        xcversion select 14.1
        echo "SOURCEDIR=${PWD}" >> $GITHUB_ENV
        echo "WORKDIR=${PWD}" >> $GITHUB_ENV
        echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
        echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV
        echo "CXX=g++-${{ matrix.version }}" >> $GITHUB_ENV
        brew install ninja

    - name: Configure build
      run: |
        mkdir ${WORKDIR}/_build
        cd ${WORKDIR}/_build
        cmake -G Ninja -DCMAKE_INSTALL_PREFIX=${WORKDIR}/_install -DWITH_FORTRAN08_API=1 -DTEST_LABELS="minimal" ${SOURCEDIR}
        cd -

    - name: Build project
      run: |
        cd ${WORKDIR}/_build
        ninja all
        cd -

    - name: Test project
      run: |
        cd ${WORKDIR}/_build
        ctest
        cd -

    - name: Install project
      run: |
        cd ${WORKDIR}/_build
        ninja install
        cd -

    - name: Run integration test
      run: |
        mkdir ${WORKDIR}/_build_integtest
        cd ${WORKDIR}/_build_integtest
        CMAKE_PREFIX_PATH=${WORKDIR}/_install cmake -G Ninja ${SOURCEDIR}/serial_interface/examples/fortran08
        ninja all
        LD_LIBRARY_PATH=${WORKDIR}/_install/lib ./test_chimescalc ${SOURCEDIR}/serial_interface/tests/force_fields/test_params.CHON.txt ${SOURCEDIR}/serial_interface/tests/configurations/CHON.testfile.000.xyz | grep "Energy (kcal/mol): -7.83714"