Remove Lagrange-multiplier from the electrostatic energy (fixes charg… #139
Workflow file for this run
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| 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: ${{ matrix.compiler == 'intel' }} | |
| id: cache-install | |
| uses: actions/cache@v4 | |
| with: | |
| path: /opt/intel/oneapi | |
| key: install-${{ 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: 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@v4 | |
| 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 |