Update dependency as range #70
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| name: CI | |
| on: [push, pull_request] | |
| env: | |
| BUILD_DIR: _build | |
| PIP_PACKAGES: >- | |
| meson | |
| cmake | |
| ninja | |
| gcovr | |
| PIP_EXTRAS: >- | |
| pkgconfig | |
| pytest | |
| pytest-cov | |
| cffi | |
| numpy | |
| ase | |
| matplotlib | |
| qcelemental | |
| setuptools | |
| tomli | |
| LINUX_INTEL_COMPONENTS: >- | |
| intel-oneapi-compiler-fortran-2021.2.0 | |
| intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2021.2.0 | |
| intel-oneapi-mkl-2021.2.0 | |
| intel-oneapi-mkl-devel-2021.2.0 | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| build: [meson, cmake] | |
| build-type: [debug] | |
| compiler: [gnu] | |
| version: [12] | |
| include: | |
| - os: ubuntu-20.04 | |
| build: cmake | |
| build-type: debug | |
| compiler: gnu | |
| version: 8 | |
| - os: macos-13 | |
| build: cmake | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| - os: macos-13 | |
| build: meson | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: coverage | |
| compiler: gnu | |
| version: 9 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: debug | |
| compiler: intel | |
| version: 2021.2.0 | |
| - os: ubuntu-latest | |
| build: fpm | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| defaults: | |
| run: | |
| shell: ${{ matrix.shell || 'bash' }} | |
| env: | |
| FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }} | |
| CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }} | |
| GCC_V: ${{ matrix.version }} | |
| PYTHON_V: 3.9 | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ env.PYTHON_V }} | |
| - name: Link pre-installed GCC and FC (MacOS - ARM) | |
| if: ${{ contains(matrix.os, 'macos') && ! contains(matrix.os, '13') && matrix.compiler == 'gnu' }} | |
| run: | | |
| brew install openblas | |
| gfortran_path=$( which gfortran-${{ env.GCC_V }} ) | |
| gcc_path=$( which gcc-${{ env.GCC_V }} ) | |
| gplusplus_path=$( which g++-${{ env.GCC_V }} ) | |
| export FC=$gfortran_path | |
| export CC=$gcc_path | |
| export CXX=$gplusplus_path | |
| ln -s $gfortran_path /usr/local/bin/gfortran | |
| ln -s $gcc_path /usr/local/bin/gcc | |
| ln -s $gplusplus_path /usr/local/bin/g++ | |
| echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
| echo "LDFLAGS=-L/opt/homebrew/opt/openblas/lib" >> $GITHUB_ENV | |
| echo "CPPFLAGS=-I/opt/homebrew/opt/openblas/include" >> $GITHUB_ENV | |
| brew install libffi | |
| export LDFLAGS="-L$(brew --prefix libffi)/lib" | |
| export CPPFLAGS="-I$(brew --prefix libffi)/include" | |
| - name: Install GCC (MacOS - x86_64) | |
| if: ${{ contains(matrix.os, 'macos-13') && matrix.compiler == 'gnu' }} | |
| run: | | |
| brew install gcc@${{ env.GCC_V }} openblas | |
| ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran | |
| ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc | |
| ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++ | |
| echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
| - name: Install GCC (Linux) | |
| if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }} | |
| run: | | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | |
| sudo apt-get update | |
| sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }} | |
| sudo update-alternatives \ | |
| --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \ | |
| --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \ | |
| --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }} | |
| - name: Install GCC (Windows) | |
| if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'msys' }} | |
| uses: msys2/setup-msys2@v2 | |
| with: | |
| msystem: MINGW64 | |
| update: false | |
| install: >- | |
| git | |
| mingw-w64-x86_64-gcc-fortran | |
| mingw-w64-x86_64-openblas | |
| mingw-w64-x86_64-lapack | |
| mingw-w64-x86_64-cmake | |
| mingw-w64-x86_64-meson | |
| mingw-w64-x86_64-ninja | |
| - name: Install fpm | |
| if: ${{ matrix.build == 'fpm' }} | |
| uses: fortran-lang/setup-fpm@v5 | |
| with: | |
| github-token: ${{ secrets.GITHUB_TOKEN }} | |
| - name: Prepare for cache restore | |
| if: ${{ matrix.compiler == 'intel' }} | |
| run: | | |
| sudo mkdir -p /opt/intel | |
| sudo chown $USER /opt/intel | |
| - name: Cache Intel install | |
| if: ${{ matrix.compiler == 'intel' }} | |
| id: cache-install | |
| uses: actions/cache@v4 | |
| with: | |
| path: /opt/intel/oneapi | |
| key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }} | |
| - name: Install Intel (Linux) | |
| if: ${{ contains(matrix.os, 'ubuntu') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/${{ env.KEY }} | |
| sudo apt-key add ${{ env.KEY }} | |
| rm ${{ env.KEY }} | |
| 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 ${{ env.PKG }} | |
| env: | |
| KEY: GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | |
| PKG: ${{ env.LINUX_INTEL_COMPONENTS }} | |
| - name: Setup Intel oneAPI environment | |
| if: ${{ matrix.compiler == 'intel' }} | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| - name: Install build and test dependencies | |
| if: ${{ ! contains(matrix.os, 'windows') }} | |
| run: pip3 install ${{ env.PIP_PACKAGES }} ${{ env.PIP_EXTRAS }} | |
| - name: Configure build (meson) | |
| if: ${{ matrix.build == 'meson' }} | |
| run: >- | |
| meson setup ${{ env.BUILD_DIR }} | |
| --buildtype=debug | |
| --prefix=$PWD/_dist | |
| --libdir=lib | |
| --warnlevel=0 | |
| -Db_coverage=${{ env.COVERAGE }} | |
| ${{ env.MESON_ARGS }} | |
| env: | |
| COVERAGE: ${{ matrix.build-type == 'coverage' }} | |
| MESON_ARGS: >- | |
| ${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp -Dapi=false' || '' }} | |
| ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '' }} | |
| ${{ contains(matrix.os, 'windows') && '-Dfortran_link_args=-Wl,--allow-multiple-definition' || '' }} | |
| - name: Configure build (CMake) | |
| if: ${{ matrix.build == 'cmake' }} | |
| run: >- | |
| cmake -B${{ env.BUILD_DIR }} | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Debug | |
| -DCMAKE_INSTALL_PREFIX=$PWD/_dist | |
| -DCMAKE_INSTALL_LIBDIR=lib | |
| - name: Build library (fpm) | |
| if: ${{ matrix.build == 'fpm' }} | |
| run: | | |
| fpm --version | |
| fpm build | |
| - name: Build library | |
| if: ${{ matrix.build != 'fpm' }} | |
| run: ninja -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests (fpm) | |
| if: ${{ matrix.build == 'fpm' }} | |
| run: fpm test | |
| - name: Run unit tests (meson) | |
| if: ${{ matrix.build == 'meson' }} | |
| run: >- | |
| meson test | |
| -C ${{ env.BUILD_DIR }} | |
| --print-errorlogs | |
| --no-rebuild | |
| --num-processes 1 | |
| --suite dftd4 | |
| -t 2 | |
| env: | |
| OMP_NUM_THREADS: 1,2,1 | |
| - name: Run benchmarks | |
| if: ${{ matrix.build == 'meson' }} | |
| run: >- | |
| meson test | |
| -C ${{ env.BUILD_DIR }} | |
| --print-errorlogs | |
| --no-rebuild | |
| --num-processes 1 | |
| --suite dftd4 | |
| -t 2 | |
| --benchmark | |
| - name: Run unit tests (ctest) | |
| if: ${{ matrix.build == 'cmake' }} | |
| run: | | |
| ctest --output-on-failure --parallel 2 | |
| working-directory: ${{ env.BUILD_DIR }} | |
| env: | |
| OMP_NUM_THREADS: 1,2,1 | |
| - name: Create coverage report | |
| if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
| run: | |
| ninja -C ${{ env.BUILD_DIR }} coverage | |
| - name: Install project | |
| if: ${{ matrix.build != 'fpm' }} | |
| run: | | |
| ninja -C ${{ env.BUILD_DIR }} install | |
| echo "DFTD4_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
| - name: Create package | |
| if: ${{ matrix.build == 'meson' && matrix.version == 12 && matrix.build-type == 'debug' && matrix.compiler == 'gnu' }} | |
| run: | | |
| tar cvf ${{ env.OUTPUT }} _dist | |
| xz -T0 ${{ env.OUTPUT }} | |
| echo "DFTD4_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV | |
| env: | |
| OUTPUT: dftd4-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar | |
| - name: Upload package | |
| if: ${{ matrix.build == 'meson' && matrix.version == 12 && matrix.build-type == 'debug' && matrix.compiler == 'gnu' }} | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: ${{ env.DFTD4_OUTPUT }} | |
| path: ${{ env.DFTD4_OUTPUT }} | |
| - name: Upload coverage report | |
| if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| python: | |
| needs: | |
| - build | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| gcc_v: [12] | |
| python_v: ['3.7', '3.8', '3.9', '3.10', '3.11', '3.12'] | |
| include: | |
| - os: macos-latest | |
| gcc_v: 12 | |
| python_v: '3.9' | |
| env: | |
| FC: gfortran | |
| CC: gcc | |
| GCC_V: ${{ matrix.gcc_v }} | |
| PYTHON_V: ${{ matrix.python_v }} | |
| OMP_NUM_THREADS: 2,1 | |
| DFTD4_OUTPUT: dftd4-gnu-${{ matrix.gcc_v }}-${{ matrix.os }}.tar.xz | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python_v }} | |
| - name: Link pre-installed GCC and FC (macOS) | |
| if: ${{ contains(matrix.os, 'macos')}} | |
| run: | | |
| brew install openblas | |
| gfortran_path=$( which gfortran-${{ env.GCC_V }} ) | |
| gcc_path=$( which gcc-${{ env.GCC_V }} ) | |
| gplusplus_path=$( which g++-${{ env.GCC_V }} ) | |
| export FC=$gfortran_path | |
| export CC=$gcc_path | |
| export CXX=$gplusplus_path | |
| ln -s $gfortran_path /usr/local/bin/gfortran | |
| ln -s $gcc_path /usr/local/bin/gcc | |
| ln -s $gplusplus_path /usr/local/bin/g++ | |
| echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
| echo "LDFLAGS=-L/opt/homebrew/opt/openblas/lib" >> $GITHUB_ENV | |
| echo "CPPFLAGS=-I/opt/homebrew/opt/openblas/include" >> $GITHUB_ENV | |
| - name: Install GCC (Linux) | |
| if: ${{ contains(matrix.os, 'ubuntu') }} | |
| run: >- | |
| sudo update-alternatives | |
| --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 | |
| --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} | |
| --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }} | |
| - name: Install meson and test dependencies | |
| run: pip3 install ${{ env.PIP_EXTRAS }} | |
| - name: Download package | |
| uses: actions/download-artifact@v4 | |
| with: | |
| name: ${{ env.DFTD4_OUTPUT }} | |
| - name: Unpack package | |
| run: | | |
| tar xvf ${{ env.DFTD4_OUTPUT }} | |
| echo "DFTD4_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
| - name: Copy parameter file | |
| run: | | |
| cp assets/parameters.toml python/dftd4 | |
| - name: Install Python extension module (pip) | |
| run: pip3 install . -vv | |
| working-directory: python | |
| env: | |
| PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD4_PREFIX }}/lib/pkgconfig | |
| - name: Test Python API | |
| run: pytest --pyargs dftd4 --cov=dftd4 -vv | |
| env: | |
| LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.DFTD4_PREFIX }}/lib | |
| DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.DFTD4_PREFIX }}/lib | |
| - run: pip3 install coverage | |
| - name: Upload coverage report | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} |