Make flags for gradient evaluation more consistent #120
Workflow file for this run
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: | |
| BUILD_DIR: _build | |
| PIP_PACKAGES: >- | |
| meson | |
| cmake | |
| ninja | |
| gcovr | |
| numpy | |
| pytest | |
| MACOS_BASEKIT_URL: >- | |
| https://registrationcenter-download.intel.com/akdlm/irc_nas/17969/m_BaseKit_p_2021.3.0.3043.dmg | |
| MACOS_HPCKIT_URL: >- | |
| https://registrationcenter-download.intel.com/akdlm/irc_nas/17890/m_HPCKit_p_2021.3.0.3226_offline.dmg | |
| 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-latest | |
| build: meson | |
| build-type: coverage | |
| compiler: gnu | |
| version: 11 | |
| - os: windows-latest | |
| build: meson | |
| build-type: debug | |
| compiler: msys | |
| version: 10 | |
| - os: ubuntu-latest | |
| build: meson | |
| build-type: debug | |
| compiler: intel | |
| version: 2021 | |
| defaults: | |
| run: | |
| shell: ${{ matrix.compiler == 'msys' && 'msys2 {0}' || 'bash' }} | |
| env: | |
| FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }} | |
| CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }} | |
| GCC_V: ${{ matrix.version }} | |
| PYTHON_V: 3.9 | |
| OMP_NUM_THREADS: 1,2,1 | |
| 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) | |
| if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }} | |
| run: | | |
| brew install openblas | |
| gfortran_path=$( 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 | |
| - 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-python | |
| mingw-w64-x86_64-python-pip | |
| mingw-w64-x86_64-python-setuptools | |
| mingw-w64-x86_64-gcc | |
| 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: 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 (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: Install Intel BaseKit (OSX) | |
| if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
| run: | | |
| curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5 | |
| hdiutil attach ${{ env.OUT }} | |
| if [ -z "$COMPONENTS" ]; then | |
| sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=. | |
| installer_exit_code=$? | |
| else | |
| sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=. | |
| installer_exit_code=$? | |
| fi | |
| hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet | |
| exit $installer_exit_code | |
| env: | |
| OUT: webimage-base.dmg | |
| URL: ${{ env.MACOS_BASEKIT_URL }} | |
| COMPONENTS: intel.oneapi.mac.mkl.devel | |
| - name: Install Intel HPCKit (OSX) | |
| if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
| run: | | |
| curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5 | |
| hdiutil attach ${{ env.OUT }} | |
| if [ -z "$COMPONENTS" ]; then | |
| sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=. | |
| installer_exit_code=$? | |
| else | |
| sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=. | |
| installer_exit_code=$? | |
| fi | |
| hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet | |
| exit $installer_exit_code | |
| env: | |
| OUT: webimage-hpc.dmg | |
| URL: ${{ env.MACOS_HPCKIT_URL }} | |
| COMPONENTS: all | |
| - 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 }} | |
| - name: Install build and test dependencies | |
| if: ${{ contains(matrix.os, 'windows') }} | |
| run: pip3 install meson==0.55 | |
| - name: Check gfortran version for meson build | |
| if: ${{ matrix.build == 'meson' && matrix.compiler == 'gnu' }} | |
| run: | | |
| gfortran --version | |
| which gfortran | |
| - 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' || '' }} | |
| ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '' }} | |
| - name: Configure build (CMake) | |
| if: ${{ matrix.build == 'cmake' }} | |
| run: >- | |
| cmake -B${{ env.BUILD_DIR }} | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Debug | |
| -DCMAKE_INSTALL_PREFIX=$PWD/_dist | |
| -DCMAKE_INSTALL_LIBDIR=lib | |
| -DCMAKE_FORTRAN_COMPILER=${{ env.FC }} | |
| - name: Build library | |
| run: ninja -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| if: ${{ matrix.build == 'meson' }} | |
| run: | | |
| meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| MKL_NUM_THREADS: 1 | |
| - name: Run validation tests | |
| if: ${{ matrix.build == 'meson' && ! contains(matrix.os, 'windows') }} | |
| run: | | |
| meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild --suite multicharge --benchmark | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| MKL_NUM_THREADS: 1 | |
| - name: Run unit tests | |
| if: ${{ matrix.build == 'cmake' }} | |
| run: | | |
| ctest --output-on-failure --parallel 2 | |
| working-directory: ${{ env.BUILD_DIR }} | |
| - name: Create coverage report | |
| if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
| run: | |
| ninja -C ${{ env.BUILD_DIR }} coverage | |
| - name: Install project | |
| run: | | |
| ninja -C ${{ env.BUILD_DIR }} install | |
| echo "MCHRG_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
| - name: Create package | |
| if: ${{ matrix.build == 'meson' }} | |
| run: | | |
| tar cvf ${{ env.OUTPUT }} _dist | |
| xz -T0 ${{ env.OUTPUT }} | |
| echo "MCHRG_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV | |
| env: | |
| OUTPUT: multicharge-${{ 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.MCHRG_OUTPUT }} | |
| path: ${{ env.MCHRG_OUTPUT }} | |
| - name: Upload coverage report | |
| if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
| uses: codecov/codecov-action@v1 |