Add support for mGGA, SAP guess, orbital rotation gradient, DIIS mixer #141
Workflow file for this run
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| name: CI | |
| on: [push, pull_request] | |
| env: | |
| CI: "ON" | |
| BUILD_DIR: _build | |
| INSTALL_DIR: _install | |
| jobs: | |
| gcc-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| config: [Debug] | |
| version: [13] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Set up python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install GCC (Linux) | |
| run: | | |
| sudo add-apt-repository ppa:ubuntu-toolchain-r/test | |
| sudo apt-get update | |
| sudo apt-get install -y gcc-${{ 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 | |
| run: | | |
| echo "FC=gfortran" >> $GITHUB_ENV | |
| echo "CC=gcc" >> $GITHUB_ENV | |
| - name: Compile and Install libXC | |
| run: | | |
| git clone https://gitlab.com/libxc/libxc.git | |
| cd libxc/ | |
| git checkout 6.2.2 | |
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | |
| cd ${BUILD_DIR} | |
| make -j 2 | |
| make install | |
| cd ../../ | |
| - name: Set libXC search path | |
| run: | | |
| echo "CMAKE_PREFIX_PATH=./libxc/${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: | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] | |
| config: [RelWithDebInfo] | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| FC: ifx | |
| CC: icx | |
| CMAKE_OPTIONS: >- | |
| -DCMAKE_BUILD_TYPE=${{ matrix.config }} | |
| -DFYPP_FLAGS='-DTRAVIS' | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| - name: Setup Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.x | |
| - name: Setup Intel compiler | |
| uses: rscohn2/setup-oneapi@v0 | |
| with: | |
| components: | | |
| [email protected] | |
| [email protected] | |
| [email protected] | |
| - name: Setup Intel environment | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> ${GITHUB_ENV} | |
| echo "FC=ifx" >> ${GITHUB_ENV} | |
| echo "CC=icx" >> ${GITHUB_ENV} | |
| - name: Compile and install libXC | |
| run: | | |
| git clone https://gitlab.com/libxc/libxc.git | |
| cd libxc/ | |
| git checkout 6.2.2 | |
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} . | |
| cd ${BUILD_DIR} | |
| make -j 2 | |
| make install | |
| cd ../../ | |
| - name: Set libXC search path | |
| run: | | |
| echo "CMAKE_PREFIX_PATH=./libxc/${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}" >> $GITHUB_ENV | |
| - name: Configure build | |
| run: | | |
| cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -B ${BUILD_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} |