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
  CMAKE_OPTIONS: >-
    -DWITH_API=true
    -DWITH_SDFTD3=true
    -DWITH_TBLITE=true
    -DWITH_MBD=true
    -DWITH_TRANSPORT=true
    -DFYPP_FLAGS='-n;-DTRAVIS'
    -DWITH_UNIT_TESTS=true
    -DWITH_CHIMES=true
    -DWITH_PYTHON=true

jobs:

  gcc-build:

    runs-on: ${{ matrix.os }}

    env:
      FC: gfortran
      CC: gcc
      CXX: g++

    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        mpi: [nompi, openmpi]
        config: [Debug]
        version: [13]

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

    - name: Get the number of available processes
      run: |
        NPROC=$(nproc)
        echo "NPROC=$NPROC" >> $GITHUB_ENV
        if [ ${NPROC} == 1 ]; then
          NPROC_HALF=1
        else
          NPROC_HALF=$((NPROC / 2))
        fi
        echo "NPROC_HALF=$NPROC_HALF" >> $GITHUB_ENV

    - name: Set up python
      uses: actions/setup-python@v5
      with:
        python-version: '3.x'

    - name: Install GCC (Linux)
      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 }} g++-${{ matrix.version }}
        sudo update-alternatives \
          --install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \
          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
          --slave /usr/bin/g++ g++ /usr/bin/g++-${{ matrix.version }} \
          --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}

    - name: Enable MPI build
      if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
      run: echo "WITH_MPI=true" >> $GITHUB_ENV

    - name: Disable MPI build
      if: contains(matrix.mpi, 'nompi')
      run: echo "WITH_MPI=false" >> $GITHUB_ENV

    - name: Set Compiler
      run: |
        echo "FC=${FC}" >> ${GITHUB_ENV}
        echo "CC=${CC}" >> ${GITHUB_ENV}
        echo "CXX=${CXX}" >> ${GITHUB_ENV}

    - name: Check submodule commits
      run: ./utils/test/check_submodule_commits

    - name: Install LAPACK/BLAS
      run: |
        sudo apt-get install liblapack-dev libblas-dev

    - name: Install ARPACK
      if: contains(matrix.mpi, 'nompi')
      run: |
        sudo apt-get install libarpack2-dev
        echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DWITH_ARPACK=true" >> $GITHUB_ENV

    - name: Install OpenMPI
      if: contains(matrix.mpi, 'openmpi')
      run: |
        sudo apt-get update
        sudo apt-get install libopenmpi-dev libscalapack-openmpi-dev
        echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV
        echo "CMAKE_DEP_OPTIONS=-DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV

    - name: Install MPICH
      if: contains(matrix.mpi, 'mpich')
      run: |
        sudo apt-get update
        sudo apt-get install mpich libscalapack-mpich-dev
        echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DSCALAPACK_LIBRARY='scalapack-mpich'" >> $GITHUB_ENV
        echo "CMAKE_DEP_OPTIONS=-DSCALAPACK_LIBRARY='scalapack-mpich'" >> $GITHUB_ENV

    - name: Install requirements (pip)
      run: pip3 install cmake ninja fypp numpy

    - name: Get external dependencies
      run: echo "y" | ./utils/get_opt_externals ALL

    - name: Set extra CMake flags
      run: |
        echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV
        if [[ "${{ matrix.mpi }}" == "openmpi" || "${{ matrix.mpi }}" == "mpich" ]]; then
          echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DTEST_MPI_PROCS=${NPROC_HALF}" >> $GITHUB_ENV
        fi

    - name: Configure build
      run: >-
        cmake -B ${BUILD_DIR} -G Ninja
        -DCMAKE_INSTALL_PREFIX=${PWD}/${INSTALL_DIR}
        -DCMAKE_BUILD_TYPE=${{ matrix.config }}
        ${CMAKE_OPTIONS}
        -DWITH_MPI=${WITH_MPI}

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

    - name: Run regression tests
      run: |
        if [[ "${{ matrix.mpi }}" == "nompi" ]]; then
          echo "TEST_OMP_THREADS=${NPROC}" >> $GITHUB_ENV
        else
          echo "TEST_OMP_THREADS=${NPROC_HALF}" >> $GITHUB_ENV
        fi
        echo "TEST_UUID=$(uuidgen)" >> ${GITHUB_ENV}
        ctest -j ${TEST_OMP_THREADS} --output-on-failure --test-dir ${BUILD_DIR}

    - name: Archive any failed test output
      if: failure()
      run: |
        ./utils/test/collect_failed_output.sh ${BUILD_DIR} ${BUILD_DIR}/failed-tests.${TEST_UUID}.tar

    - name: Upload the archive of failed test output
      if: failure()
      uses: actions/upload-artifact@v4
      with:
        name: failed-tests.${{ env.TEST_UUID }}.tar
        path: ${{ env.BUILD_DIR }}/failed-tests.${{ env.TEST_UUID }}.tar
        retention-days: 2

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

    - name: Create gcov reports
      if: contains(matrix.config, 'Coverage')
      run: ./utils/test/make_gcov_reports ${PWD} ${PWD}/${BUILD_DIR}/gcovs ${PWD}/${BUILD_DIR}/src ${PWD}/${BUILD_DIR}/app

    - name: Run integration CMake test
      run: >-
        CMAKE_PREFIX_PATH="${PWD}/${INSTALL_DIR}:${CMAKE_PREFIX_PATH}"
        ./test/src/dftbp/integration/cmake/runtest.sh ${BUILD_DIR}_cmake
        ${CMAKE_DEP_OPTIONS}

    - name: Run integration pkg-config test
      run: >-
        PKG_CONFIG_PATH="${PWD}/${INSTALL_DIR}/lib/pkgconfig:${PKG_CONFIG_PATH}"
        ./test/src/dftbp/integration/pkgconfig/runtest.sh ${BUILD_DIR}_pkgconfig


  intel-build:

    strategy:
      matrix:
        os: [ubuntu-latest]
        config: [RelWithDebInfo]

    runs-on: ${{ matrix.os }}

    env:
      FC: ifx
      CC: icx
      WITH_MPI: false
      CMAKE_OPTIONS: >-
        -DCMAKE_BUILD_TYPE=${{ matrix.config }}
        -DWITH_API=true
        -DWITH_SDFTD3=true
        -DWITH_MBD=true
        -DWITH_TRANSPORT=true
        -DFYPP_FLAGS='-DTRAVIS'

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

    - name: Setup Python
      uses: actions/setup-python@v5
      with:
        python-version: 3.x

    - name: Setup Intel compiler
      uses: rscohn2/setup-oneapi@v0
      with:
        components: |
          icx@2025.0.0
          ifx@2025.0.0
          mkl@2025.0.0

    - name: Setup Intel environment
      run: |
        source /opt/intel/oneapi/setvars.sh
        printenv >> ${GITHUB_ENV}
        echo "FC=${FC}" >> ${GITHUB_ENV}
        echo "CC=${CC}" >> ${GITHUB_ENV}

    - name: Install requirements (pip)
      run: pip3 install cmake ninja fypp numpy

    - name: Get external dependencies
      run: echo "y" | ./utils/get_opt_externals ALL

    - name: Set extra CMake flags
      run: echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DBUILD_SHARED_LIBS=true -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV

    - name: Configure build
      run: >-
        cmake -B ${BUILD_DIR} -G Ninja
        -DCMAKE_INSTALL_PREFIX=${PWD}/${INSTALL_DIR}
        ${CMAKE_OPTIONS}
        -DWITH_MPI=${WITH_MPI}

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

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