Fix undefined TempMin Max #68
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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} |