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Add continuous integration workflow (#10)
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‎.github/workflows/build.yml‎

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name: CI
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on: [push, pull_request]
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env:
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BUILD_DIR: _build
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PIP_PACKAGES: >-
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meson==0.58.0
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cmake
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ninja
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gcovr
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MACOS_BASEKIT_URL: >-
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https://registrationcenter-download.intel.com/akdlm/irc_nas/17969/m_BaseKit_p_2021.3.0.3043.dmg
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MACOS_HPCKIT_URL: >-
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https://registrationcenter-download.intel.com/akdlm/irc_nas/17890/m_HPCKit_p_2021.3.0.3226_offline.dmg
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LINUX_INTEL_COMPONENTS: >-
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intel-oneapi-compiler-fortran
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intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
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intel-oneapi-mkl
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intel-oneapi-mkl-devel
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jobs:
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build:
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runs-on: ${{ matrix.os }}
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-latest]
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build: [meson]
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build-type: [debug]
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compiler: [intel]
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version: [2021]
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env:
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FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }}
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CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }}
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GCC_V: ${{ matrix.version }}
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OMP_NUM_THREADS: 1,2,1
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PYTHON_V: 3.8
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steps:
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- name: Checkout code
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uses: actions/checkout@v2
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- uses: actions/setup-python@v1
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with:
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python-version: ${{ env.PYTHON_V }}
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- name: Install GCC (OSX)
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if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
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run: |
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brew install gcc@${{ env.GCC_V }}
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ln -s /usr/local/bin/gfortran-${GCC_V} /usr/local/bin/gfortran
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which gfortran-${GCC_V}
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which gfortran
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- name: Install GCC (Linux)
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if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }}
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run: |
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sudo add-apt-repository ppa:ubuntu-toolchain-r/test
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sudo apt-get update
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sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }}
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sudo update-alternatives \
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--install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \
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--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \
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--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
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- name: Install GCC (Windows)
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if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'gnu' }}
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uses: msys2/setup-msys2@v2
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with:
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msystem: MINGW64
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update: false
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install: >-
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git
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mingw-w64-x86_64-gcc-fortran
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mingw-w64-x86_64-openblas
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mingw-w64-x86_64-lapack
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mingw-w64-x86_64-cmake
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mingw-w64-x86_64-meson
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mingw-w64-x86_64-ninja
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- name: Prepare for cache restore
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if: ${{ matrix.compiler == 'intel' }}
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run: |
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sudo mkdir -p /opt/intel
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sudo chown $USER /opt/intel
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- name: Cache Intel install
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if: ${{ matrix.compiler == 'intel' }}
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id: cache-install
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uses: actions/cache@v2
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with:
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path: /opt/intel/oneapi
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key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}
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- name: Install Intel (Linux)
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if: ${{ contains(matrix.os, 'ubuntu') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
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run: |
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wget https://apt.repos.intel.com/intel-gpg-keys/${{ env.KEY }}
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sudo apt-key add ${{ env.KEY }}
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rm ${{ env.KEY }}
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echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
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sudo apt-get update
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sudo apt-get install ${{ env.PKG }}
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env:
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KEY: GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
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PKG: ${{ env.LINUX_INTEL_COMPONENTS }}
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- name: Install Intel BaseKit (OSX)
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if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
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run: |
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curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5
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hdiutil attach ${{ env.OUT }}
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if [ -z "$COMPONENTS" ]; then
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sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=.
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installer_exit_code=$?
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else
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sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=.
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installer_exit_code=$?
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fi
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hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet
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exit $installer_exit_code
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env:
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OUT: webimage-base.dmg
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URL: ${{ env.MACOS_BASEKIT_URL }}
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COMPONENTS: intel.oneapi.mac.mkl.devel
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- name: Install Intel HPCKit (OSX)
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if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
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run: |
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curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5
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hdiutil attach ${{ env.OUT }}
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if [ -z "$COMPONENTS" ]; then
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sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=.
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installer_exit_code=$?
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else
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sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=.
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installer_exit_code=$?
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fi
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hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet
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exit $installer_exit_code
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env:
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OUT: webimage-hpc.dmg
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URL: ${{ env.MACOS_HPCKIT_URL }}
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COMPONENTS: all
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- name: Setup Intel oneAPI environment
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if: ${{ matrix.compiler == 'intel' }}
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run: |
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source /opt/intel/oneapi/setvars.sh
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printenv >> $GITHUB_ENV
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- name: Install build and test dependencies
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if: ${{ ! contains(matrix.os, 'windows') }}
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run: pip3 install ${{ env.PIP_PACKAGES }} ${{ env.PIP_EXTRAS }}
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- name: Configure build (meson)
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if: ${{ matrix.build == 'meson' }}
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run: >-
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meson setup ${{ env.BUILD_DIR }}
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--buildtype=debug
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--prefix=$PWD/_dist
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--libdir=lib
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--warnlevel=0
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-Db_coverage=${{ env.COVERAGE }}
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${{ env.MESON_ARGS }}
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env:
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COVERAGE: ${{ matrix.build-type == 'coverage' }}
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MESON_ARGS: ${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp' || '' }}
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- name: Configure build (CMake)
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if: ${{ matrix.build == 'cmake' }}
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run: >-
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cmake -B${{ env.BUILD_DIR }}
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-GNinja
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-DCMAKE_BUILD_TYPE=Debug
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-DCMAKE_INSTALL_PREFIX=$PWD/_dist
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-DCMAKE_INSTALL_LIBDIR=lib
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- name: Build library
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run: ninja -C ${{ env.BUILD_DIR }}
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- name: Run unit tests
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if: ${{ matrix.build == 'meson' }}
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run: |
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meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
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- name: Run unit tests
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if: ${{ matrix.build == 'cmake' }}
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run: |
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ctest --output-on-failure --parallel 2
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working-directory: ${{ env.BUILD_DIR }}
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- name: Create coverage report
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if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
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run:
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ninja -C ${{ env.BUILD_DIR }} coverage
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- name: Install project
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run: |
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ninja -C ${{ env.BUILD_DIR }} install
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echo "QCXMS_PREFIX=$PWD/_dist" >> $GITHUB_ENV
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- name: Create package
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if: ${{ matrix.build == 'meson' }}
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run: |
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tar cvf ${{ env.OUTPUT }} _dist
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xz -T0 ${{ env.OUTPUT }}
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echo "QCXMS_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
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env:
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OUTPUT: qcxms-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar
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- name: Upload package
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if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }}
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uses: actions/upload-artifact@v2
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with:
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name: ${{ env.QCXMS_OUTPUT }}
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path: ${{ env.QCXMS_OUTPUT }}
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- name: Upload coverage report
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if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }}
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uses: codecov/codecov-action@v1

‎subprojects/dftd3.wrap‎

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‎subprojects/dftd4.wrap‎

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[wrap-git]
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directory = dftd4
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url = https://github.com/dftd4/dftd4
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revision = head
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revision = v3.3.0

‎subprojects/mstore.wrap‎

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[wrap-git]
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directory = mstore
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url = https://github.com/grimme-lab/mstore
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revision = v0.1.2
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revision = v0.2.0

‎subprojects/multicharge.wrap‎

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[wrap-git]
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directory = multicharge
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url = https://github.com/grimme-lab/multicharge
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revision = v0.1.1
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revision = v0.1.2

‎subprojects/s-dftd3.wrap‎

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[wrap-redirect]
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filename = tblite/subprojects/s-dftd3.wrap
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[wrap-git]
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directory = s-dftd3
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url = https://github.com/awvwgk/simple-dftd3
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revision = head

‎subprojects/toml-f.wrap‎

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[wrap-redirect]
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filename = tblite/subprojects/toml-f.wrap
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[wrap-git]
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directory = toml-f
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url = https://github.com/toml-f/toml-f
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revision = v0.2.2

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