ci.yml

name: CI

on:
  push:
  pull_request:

env:
# on CI, better dump stack trace in case there is an error
  PLUMED_STACK_TRACE: yes
# use two threads for openMP tests
  PLUMED_NUM_THREADS: 2
# these are used to build required packages
  CC: gcc
  CXX: g++

jobs:
  linux:
    runs-on: ubuntu-20.04
    strategy:
      fail-fast: false
      matrix:
        variant:
        - -mpi-
        - -
        # - -intel- #qe ./configure seem to dislike  this intel compiler
        qeVersion: ["5.0.2", "6.2.0", "7.0", "7.2"]
        include:
          - qeVersion: "5.0.2"
            qePlumedVersion: "5.0.2"
          - qeVersion: "6.2.0"
            qePlumedVersion: "6.2"
          - qeVersion: "7.0"
            qePlumedVersion: "7.0"
          - qeVersion: "7.2"
            qePlumedVersion: 7.2"
            qeExtra: --enable-legacy_plugins
    steps:
    - uses: actions/checkout@v3
    - uses: actions/cache@v3
      with:
        path: ~/.ccache
        key: ccache-reset1-linux${{ matrix.variant }}hash-${{ github.sha }}
        restore-keys: ccache-reset1-linux${{ matrix.variant }}hash-
    - name: Set paths
      run: |
        echo "$HOME/opt/bin" >> $GITHUB_PATH
        echo "CPATH=$HOME/opt/include:$CPATH" >> $GITHUB_ENV
        echo "INCLUDE=$HOME/opt/include:$INCLUDE" >> $GITHUB_ENV
        echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV
        echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
    - name: Install generic packages
      run: |
        sudo apt-get update -qq
        sudo apt-get install -y libatlas-base-dev
        sudo apt-get install -y libfftw3-dev
        sudo apt-get install -y gsl-bin
        sudo apt-get install -y libgsl0-dev
        sudo apt-get install -y gfortran
        sudo apt-get install -y ccache
      # install INTEL at last since it modifies CC and CXX
    - name: Install INTEL compiler
      if: contains( matrix.variant, '-intel-' )
      run: |
        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
        sudo apt-get update
        sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran
        source /opt/intel/oneapi/setvars.sh
        printenv >> $GITHUB_ENV
        echo "CXX=icpc" >> $GITHUB_ENV
        echo "CC=icc" >> $GITHUB_ENV
        echo "FC=ifort" >> $GITHUB_ENV
    - name: Install MPI
      # install MPI at last since it modifies CC and CXX
      if: contains( matrix.variant, '-mpi-' )
      run: |
        sudo apt-get install -y libopenmpi-dev openmpi-bin
        echo "CC=mpicc" >> $GITHUB_ENV
        echo "CXX=mpic++" >> $GITHUB_ENV
        echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV
        echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV
        echo "MPIEXEC=mpirun --oversubscribe" >> $GITHUB_ENV
    - name: Build PLUMED
      run: |
        ccache -s -M 100M
        git clone https://github.com/Iximiel/plumed2.git
        cd plumed2
        git checkout v2.8_qePatches
        ./configure CXX="ccache $CXX" --disable-dependency-tracking LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH --prefix="$HOME/opt"
        make -j 4
        make install
        ccache -s -M 100M
    #this ensures that the cache for at least plumed is stored
    - uses: actions/cache/save@v3
      with:
        path: ~/.ccache
        key: ccache-reset1-linux${{ matrix.variant }}hash-${{ github.sha }}
    - name: Build QE
      run: |
        git clone https://gitlab.com/QEF/q-e.git
        cd q-e
        git checkout qe-${{ matrix.qeVersion }}
        ./configure --prefix="$HOME/opt" ${{ matrix.qeExtra }}
        plumed patch --engine qespresso-${{ matrix.qePlumedVersion }} -p
        make pw
        make install
    - name: Install qe 5.0.2
      # qe 5.* does not make install
      if: contains( matrix.qeVersion, '5.0.2' )
      run: |
        prefix=$HOME/opt
        cd $prefix
        ln -s $HOME/q-e/PW/src/pw.x pw.x
        ln -s $HOME/q-e/PW/src/generate_vdW_kernel_table.x generate_vdW_kernel_table.x
        ln -s $HOME/q-e/S3DE/iotk/tools/iotk iotk
        ln -s $HOME/q-e/S3DE/iotk/src/iotk_print_kinds.x iotk_print_kinds.x
        ln -s $HOME/q-e/S3DE/iotk/src/iotk.x iotk.x
    - name: Check files
      run: |
        prefix=$HOME/opt
        ls -ltr $prefix/bin
        ls -ltr $prefix/lib
        nm -C $prefix/bin/pw.x | grep plumed
        ldd $prefix/bin/pw.x
    - name: Run tests
      run: |
        ./run_tests.sh