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| Original file line number | Diff line number | Diff line change |
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| name: CI | ||
| on: [push, pull_request] | ||
|
|
||
| env: | ||
| CI: "ON" | ||
| HOMEBREW_NO_ANALYTICS: "ON" | ||
| HOMEBREW_NO_AUTO_UPDATE: "ON" | ||
| HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON" | ||
| HOMEBREW_NO_GITHUB_API: "ON" | ||
| HOMEBREW_NO_INSTALL_CLEANUP: "ON" | ||
| BUILD_DIR: _build | ||
| INSTALL_DIR: _install | ||
|
|
||
| jobs: | ||
| gcc-build: | ||
| runs-on: ${{ matrix.os }} | ||
| strategy: | ||
| fail-fast: false | ||
| matrix: | ||
| os: [ubuntu-latest, macos-latest] | ||
| config: [Debug] | ||
| version: [11] | ||
|
|
||
| steps: | ||
| - name: Checkout code | ||
| uses: actions/checkout@v3 | ||
|
|
||
| - name: Set up python | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: '3.x' | ||
|
|
||
| # Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled | ||
| # code. Therefore, 14.1 is selected below (which seems to be installed.) | ||
| - name: Install GCC (OSX) | ||
| if: ${{ contains(matrix.os, 'macos') }} | ||
| run: | | ||
| brew install gcc@${{ matrix.version }} openblas | ||
| ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran | ||
| ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc | ||
| ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++ | ||
| echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | ||
| xcversion select 14.1 | ||
| - name: Install GCC (Linux) | ||
| if: ${{ contains(matrix.os, 'ubuntu') }} | ||
| run: | | ||
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | ||
| sudo apt-get update | ||
| sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }} | ||
| sudo update-alternatives \ | ||
| --install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \ | ||
| --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \ | ||
| --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }} | ||
| - name: Set Compiler (Linux) | ||
| if: contains(matrix.os, 'ubuntu') | ||
| run: | | ||
| echo "FC=gfortran" >> $GITHUB_ENV | ||
| echo "CC=gcc" >> $GITHUB_ENV | ||
| - name: Set Compiler (OSX) | ||
| if: contains(matrix.os, 'macos') | ||
| run: | | ||
| echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV | ||
| echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV | ||
| - name: Compile and Install libXC | ||
| run: | | ||
| git clone https://gitlab.com/libxc/libxc.git | ||
| cd libxc/ | ||
| git checkout 6.1.0 | ||
| FC=gfortran CC=gcc cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} | ||
| cd ${BUILD_DIR} | ||
| make -j | ||
| make install | ||
| cd ../../ | ||
| - name: Set libXC search path | ||
| if: contains(matrix.os, 'ubuntu') || contains(matrix.os, 'macos') | ||
| run: | | ||
| echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | ||
| - name: Install requirements (pip) | ||
| run: | | ||
| pip3 install --upgrade pip | ||
| pip3 install wheel | ||
| pip3 install cmake fypp numpy scipy | ||
| - name: Configure build | ||
| run: | | ||
| cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DCMAKE_BUILD_TYPE=Debug . | ||
| - name: Build project | ||
| run: cmake --build ${BUILD_DIR} | ||
|
|
||
| - name: Run regression tests | ||
| run: | | ||
| pushd ${BUILD_DIR} | ||
| ctest -j 2 --output-on-failure | ||
| popd | ||
| - name: Install project | ||
| run: | | ||
| cmake --install ${BUILD_DIR} | ||
| intel-build: | ||
| runs-on: ${{ matrix.os }} | ||
| strategy: | ||
| fail-fast: false | ||
| matrix: | ||
| os: [ubuntu-latest] | ||
| fc: [ifort] | ||
| cc: [icc] | ||
| env: | ||
| FC: ${{ matrix.fc }} | ||
| CC: ${{ matrix.cc }} | ||
| APT_PACKAGES: >- | ||
| intel-oneapi-compiler-fortran | ||
| intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic | ||
| intel-oneapi-mkl | ||
| intel-oneapi-mkl-devel | ||
| CMAKE_OPTIONS: >- | ||
| -DCMAKE_BUILD_TYPE=RelWithDebInfo | ||
| steps: | ||
| - name: Checkout code | ||
| uses: actions/checkout@v3 | ||
|
|
||
| - name: Setup Python | ||
| uses: actions/setup-python@v4 | ||
| with: | ||
| python-version: 3.x | ||
|
|
||
| - name: Add Intel repository | ||
| if: contains(matrix.os, 'ubuntu') | ||
| run: | | ||
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | ||
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | ||
| rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | ||
| echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | ||
| sudo apt-get update | ||
| - name: Install Intel oneAPI compiler | ||
| if: contains(matrix.os, 'ubuntu') | ||
| run: | | ||
| sudo apt-get update | ||
| sudo apt-get install ${APT_PACKAGES} | ||
| source /opt/intel/oneapi/setvars.sh | ||
| printenv >> $GITHUB_ENV | ||
| - name: Compile and install libXC | ||
| if: contains(matrix.os, 'ubuntu') | ||
| run: | | ||
| git clone https://gitlab.com/libxc/libxc.git | ||
| cd libxc/ | ||
| git checkout 6.1.0 | ||
| cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} | ||
| cd ${BUILD_DIR} | ||
| make -j | ||
| make install | ||
| cd ../../ | ||
| - name: Set libXC search path | ||
| if: contains(matrix.os, 'ubuntu') | ||
| run: | | ||
| echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV | ||
| - name: Install requirements (pip) | ||
| run: | | ||
| pip3 install --upgrade pip | ||
| pip3 install wheel | ||
| pip3 install cmake fypp numpy scipy | ||
| - name: Set extra CMake flags (Linux) | ||
| run: | | ||
| echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV | ||
| - name: Configure build | ||
| run: | | ||
| cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} . | ||
| - name: Build project | ||
| run: cmake --build ${BUILD_DIR} | ||
|
|
||
| - name: Run regression tests | ||
| run: | | ||
| pushd ${BUILD_DIR} | ||
| ctest -j 2 --output-on-failure | ||
| popd | ||
| - name: Install project | ||
| run: | | ||
| cmake --install ${BUILD_DIR} |
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