buildandtest.yml

name: Build and Test
on: [push, pull_request]

jobs:
  build:
    strategy:
      fail-fast: false
      matrix:
        omp: [OFF, ON]
        mpi: [OFF, ON]
        compiler:
          [
            "GCC 10",
            "GCC 13",
            "Clang 15",
            "Clang 11",
          ]
    env:
      OMP_NUM_THREADS: 4
    name: "Ubuntu 22.04 ( ${{ matrix.compiler  }} OpenMP ( ${{ matrix.omp }} ) , MPI ( ${{ matrix.mpi }} ))"
    runs-on: ubuntu-22.04
    steps:
      - name: Install dependencies
        run: |
          sudo apt-get update
          sudo apt install -y libopenblas-dev liblapack-dev libhdf5-dev libhdf5-openmpi-dev libscalapack-openmpi-dev python3-pip gfortran cmake -o Acquire::Retries=3 --fix-missing
          pip3 install numpy
      - name: Checkout
        uses: actions/checkout@v2
        with:
          submodules: true
      - name: "Set up output var: CC_VERSION"
        id: extract_matrix
        run: |
          CC_VERSION=$( echo "${{ matrix.compiler }}" | awk '{ print $2; }')
          echo "CC_VERSION=${CC_VERSION}" >> "$GITHUB_OUTPUT"
      - name: Install GCC
        if: ${{ startsWith(matrix.compiler, 'GCC') }}
        run: sudo apt install -y g++-${{ steps.extract_matrix.outputs.CC_VERSION }}
      - name: Install Clang
        if: ${{ startsWith(matrix.compiler, 'Clang') }}
        run: |
          sudo apt install -y clang-${{ steps.extract_matrix.outputs.CC_VERSION }}
          sudo apt install -y libomp-${{ steps.extract_matrix.outputs.CC_VERSION }}-dev
      - name: Configure
        run: |
          CC_NAME=$(echo "${{ matrix.compiler }}" | awk '{ print tolower($1); }')
          CC_VER=$( echo "${{ matrix.compiler }}" | awk '{ print $2; }')
          test "${CC_NAME}" = "gcc" && CC_EXE="g++"
          test "${CC_NAME}" = "clang" && CC_EXE="clang++"
          cmake -S . -B build -DCMAKE_CXX_COMPILER="${CC_EXE}-${CC_VER}" -DOMP_AVAIL=${{ matrix.omp }} -DKokkos_ENABLE_OPENMP=${{ matrix.omp }} -DMPI_AVAIL=${{ matrix.mpi }} -DHDF5_AVAIL=ON
      - name: Build
        run: cmake --build build -- -j4
      - name: Build Test
        run: cmake --build build --target runTests
      - name: RunTests
        run: |
          cd build
          ./runTests
      - name: Download test data
        if: ${{ matrix.compiler == 'GCC 10' }}
        run: |
          wget github.com/mir-group/phoebe-data/archive/master.zip
          unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-phonons/*" -d "example/Silicon-ph/qe-phonons"
          unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-ph-anharmonic/*" -d "example/Silicon-ph/thirdorder.py-anharmonic"
          unzip -j master.zip "phoebe-data-master/example/Silicon-el/qe-elph/*" -d "example/Silicon-el/qe-elph"
          unzip 'example/Silicon-el/qe-elph/silicon.phoebe.*.dat.zip' -d example/Silicon-el/qe-elph/
          cp example/Silicon-el/qe-elph/* example/Silicon-epa/qe-elph
          mkdir example/Silicon-epa/qe-elph/out
          unzip -j master.zip "phoebe-data-master/example/Silicon-epa/qe-elph/out/*" -d "example/Silicon-epa/qe-elph/out"
      - name: Run epa example without MPI
        if: ${{ matrix.compiler == 'GCC 10' }}
        working-directory: example/Silicon-epa
        run: |
          ../../build/phoebe -in qeToPhoebeEPA.in
          ../../build/phoebe -in epaTransport.in
          ../../build/phoebe -in electronFourierBands.in
          ../../build/phoebe -in electronFourierDos.in
          python3 reference/run_check.py
      - name: Run epa example with MPI
        if: ${{ matrix.compiler == 'GCC 10' && matrix.mpi == 'ON'}}
        working-directory: example/Silicon-epa
        run: |
          mpirun -np 4 --oversubscribe ../../build/phoebe -in epaTransport.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronFourierBands.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronFourierDos.in
          python3 reference/run_check.py
      - name: Run ph example without MPI
        if: ${{ matrix.compiler == 'GCC 10' }}
        working-directory: example/Silicon-ph
        run: |
          ../../build/phoebe -in phononTransport.in
          ../../build/phoebe -in phononBands.in
          ../../build/phoebe -in phononDos.in
          ../../build/phoebe -in phononLifetimes.in
          python3 reference/run_check.py
      - name: Run ph example with MPI
        if: ${{ matrix.compiler == 'GCC 10' && matrix.mpi == 'ON' }}
        working-directory: example/Silicon-ph
        run: |
          mpirun -np 4 --oversubscribe ../../build/phoebe -in phononTransport.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in phononBands.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in phononDos.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in phononLifetimes.in
          python3 reference/run_check.py
      - name: Run el example without MPI
        if: ${{ matrix.compiler == 'GCC 10' }}
        working-directory: example/Silicon-el
        run: |
          ../../build/phoebe -in qeToPhoebeWannier.in
          ../../build/phoebe -in electronWannierTransport.in
          ../../build/phoebe -in electronWannierBands.in
          ../../build/phoebe -in electronWannierDos.in
          ../../build/phoebe -in electronLifetimes.in
          python3 reference/run_check.py
      - name: Run el example with MPI
        if: ${{ matrix.compiler == 'GCC 10' && matrix.mpi == 'ON' }}
        working-directory: example/Silicon-el
        run: |
          # Note: don't run this as it runs out-of-memory on the VM
          #mpirun -np 4 --oversubscribe ../../build/phoebe -in qeToPhoebeWannier.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierTransport.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierBands.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronWannierDos.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -in electronLifetimes.in
          python3 reference/run_check.py
          mpirun -np 4 --oversubscribe ../../build/phoebe -ps 2 -in electronWannierTransport.in
          mpirun -np 4 --oversubscribe ../../build/phoebe -ps 2 -in electronLifetimes.in
          python3 reference/run_check.py