Enable C language in case we link with MKL (#58) #302
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| name: CI | |
| on: [push, pull_request] | |
| env: | |
| BUILD_DIR: _build | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| build: [meson, cmake, fpm] | |
| build-type: [debug] | |
| compiler: [gnu] | |
| version: [10] | |
| include: | |
| - os: ubuntu-20.04 | |
| build: cmake | |
| build-type: debug | |
| compiler: gnu | |
| version: 8 | |
| - os: macos-12 | |
| build: cmake | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: coverage | |
| compiler: gnu | |
| version: 9 | |
| - os: macos-12 | |
| build: meson | |
| build-type: debug | |
| compiler: gnu | |
| version: 10 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: debug | |
| compiler: gnu | |
| version: 11 | |
| - os: ubuntu-20.04 | |
| build: meson | |
| build-type: debug | |
| compiler: intel | |
| version: 2021.2.0 | |
| defaults: | |
| run: | |
| shell: ${{ matrix.shell || 'bash -l {0}' }} | |
| env: | |
| FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }} | |
| CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }} | |
| GCC_V: ${{ matrix.version }} | |
| PYTHON_V: 3.8 | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Install GCC (OSX) | |
| if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }} | |
| run: | | |
| brew install gcc@${{ env.GCC_V }} | |
| 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++ | |
| - 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 == 'gnu' }} | |
| uses: msys2/setup-msys2@v2 | |
| with: | |
| msystem: MINGW64 | |
| update: false | |
| install: >- | |
| git | |
| mingw-w64-x86_64-gcc-fortran | |
| mingw-w64-x86_64-lapack | |
| mingw-w64-x86_64-cmake | |
| mingw-w64-x86_64-meson | |
| mingw-w64-x86_64-ninja | |
| - name: Install dependencies | |
| if: ${{ ! contains(matrix.os, 'windows') }} | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: assets/ci/build-env.yaml | |
| - 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: ${{ matrix.compiler == 'intel' }} | |
| id: cache-install | |
| uses: actions/cache@v2 | |
| with: | |
| path: /opt/intel/oneapi | |
| key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }} | |
| - name: Install Intel | |
| if: ${{ contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
| run: | | |
| bash assets/ci/setup-intel.sh | |
| - name: Setup Intel oneAPI environment | |
| if: ${{ matrix.compiler == 'intel' }} | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| - 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: | |
| COVERAGE: ${{ matrix.build-type == 'coverage' }} | |
| - 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 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 s-dftd3 | |
| -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 s-dftd3 | |
| -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 ${{ env.BUILD_DIR }} install | |
| echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
| - name: Create package | |
| if: ${{ matrix.build == 'meson' }} | |
| run: | | |
| tar cvf ${{ env.OUTPUT }} _dist | |
| xz -T0 ${{ env.OUTPUT }} | |
| echo "DFTD3_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV | |
| env: | |
| OUTPUT: s-dftd3-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar | |
| - name: Upload package | |
| if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }} | |
| uses: actions/upload-artifact@v2 | |
| with: | |
| name: ${{ env.DFTD3_OUTPUT }} | |
| path: ${{ env.DFTD3_OUTPUT }} | |
| - name: Upload coverage report | |
| if: ${{ matrix.build-type == 'coverage' }} | |
| uses: codecov/codecov-action@v1 | |
| python: | |
| needs: | |
| - build | |
| runs-on: ${{ matrix.os }} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| gcc_v: [10] | |
| python_v: ['3.8', '3.9', '3.10', '3.11', '3.12'] | |
| env: | |
| FC: gfortran | |
| CC: gcc | |
| GCC_V: ${{ matrix.gcc_v }} | |
| PYTHON_V: ${{ matrix.python_v }} | |
| OMP_NUM_THREADS: 2,1 | |
| DFTD3_OUTPUT: s-dftd3-gnu-${{ matrix.gcc_v }}-${{ matrix.os }}.tar.xz | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Install dependencies | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: assets/ci/python-env.yaml | |
| extra-specs: | | |
| python=${{ matrix.python_v }} | |
| - name: Install GCC (OSX) | |
| if: ${{ contains(matrix.os, 'macos') }} | |
| run: | | |
| ln -s /usr/local/bin/gfortran-${{ 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++ | |
| - 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: Download package | |
| uses: actions/download-artifact@v2 | |
| with: | |
| name: ${{ env.DFTD3_OUTPUT }} | |
| - name: Unpack package | |
| run: | | |
| tar xvf ${{ env.DFTD3_OUTPUT }} | |
| echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
| - name: Copy parameter file | |
| run: | | |
| cp assets/parameters.toml python/dftd3 | |
| - name: Install Python extension module (pip) | |
| run: pip3 install . -vv | |
| working-directory: python | |
| env: | |
| PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD3_PREFIX }}/lib/pkgconfig | |
| - name: Test Python API | |
| run: pytest --pyargs dftd3 --cov=dftd3 -vv | |
| env: | |
| LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib | |
| DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib | |
| - run: pip3 install coverage | |
| - name: Upload coverage report | |
| uses: codecov/codecov-action@v1 |