Move overlap derivative folding (#1470) #67
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| 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 | |
| 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: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| mpi: [nompi, openmpi] | |
| config: [Debug] | |
| version: [13] | |
| # include: | |
| # - os: ubuntu-latest | |
| # mpi: nompi | |
| # config: Coverage | |
| # version: 13 | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Set up python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install GCC (Linux) | |
| run: | | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | |
| sudo apt-get update | |
| sudo apt-get install -y gcc-${{ 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=gfortran" >> $GITHUB_ENV | |
| echo "CC=gcc" >> $GITHUB_ENV | |
| echo "CXX=g++" >> $GITHUB_ENV | |
| - name: Check submodule commits | |
| run: ./utils/test/check_submodule_commits | |
| - name: Install ARPACK | |
| if: contains(matrix.mpi, 'nompi') | |
| run: | | |
| sudo apt-get install libarpack2-dev | |
| echo "CMAKE_OPTIONS=${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'" >> $GITHUB_ENV | |
| - name: Install cmake | |
| run: pip3 install cmake ninja fypp numpy | |
| - name: Get external dependencies | |
| run: echo "y" | ./utils/get_opt_externals ALL | |
| - name: Set extra CMake flags | |
| run: | | |
| echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV | |
| - name: Configure build | |
| run: >- | |
| cmake -B _build -G Ninja | |
| -DCMAKE_INSTALL_PREFIX=${PWD}/_install | |
| -DCMAKE_BUILD_TYPE=${{ matrix.config }} | |
| ${CMAKE_OPTIONS} | |
| -DWITH_MPI=${WITH_MPI} | |
| - name: Build project | |
| run: cmake --build ${BUILD_DIR} | |
| - name: Run regression tests | |
| run: | | |
| pushd ${BUILD_DIR} | |
| ctest -j 2 --output-on-failure | |
| popd | |
| - 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/gcovs ${PWD}/_build/src ${PWD}/_build/app | |
| # - name: Upload coverage report | |
| # if: contains(matrix.config, 'Coverage') | |
| # uses: codecov/codecov-action@v1 | |
| # with: | |
| # directory: _build/gcovs | |
| # functionalities: gcov | |
| - name: Run integration CMake test | |
| run: >- | |
| CMAKE_PREFIX_PATH="${PWD}/_install:${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/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@v3 | |
| - name: Setup Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.x | |
| - name: Setup Intel compiler | |
| uses: rscohn2/setup-oneapi@v0 | |
| with: | |
| components: | | |
| [email protected] | |
| [email protected] | |
| [email protected] | |
| - name: Setup Intel environment | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> ${GITHUB_ENV} | |
| echo "FC=ifx" >> ${GITHUB_ENV} | |
| echo "CC=icx" >> ${GITHUB_ENV} | |
| - name: Install tools via pip | |
| run: pip3 install cmake ninja fypp numpy | |
| - name: Get external dependencies | |
| run: echo "y" | ./utils/get_opt_externals ALL | |
| - name: Set extra CMake flags (Linux) | |
| run: | | |
| echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DBUILD_SHARED_LIBS=true -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV | |
| - name: Configure build | |
| run: >- | |
| cmake -B _build -G Ninja | |
| -DCMAKE_INSTALL_PREFIX=${PWD}/_install | |
| ${CMAKE_OPTIONS} | |
| -DWITH_MPI=${WITH_MPI} | |
| - name: Build project | |
| run: cmake --build ${BUILD_DIR} | |
| - name: Run regression tests | |
| run: | | |
| pushd ${BUILD_DIR} | |
| ctest -j 2 --output-on-failure | |
| popd | |
| # - name: Install project | |
| # run: | | |
| # cmake --install ${BUILD_DIR} |