wfc extrapolation / MD #2782
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: Build | |
| on: | |
| push: | |
| branches: ['master', 'develop'] | |
| pull_request: | |
| branches: ['master', 'develop'] | |
| jobs: | |
| build_and_test_cpu: | |
| runs-on: ubuntu-latest | |
| container: electronicstructure/sirius | |
| env: | |
| DEVSPEC: sirius@develop %gcc +python +memory_pool +tests +apps +vdwxc +scalapack +fortran build_type=RelWithDebInfo ^openblas ^mpich | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Configure SIRIUS | |
| run: | | |
| spack spec -I $DEVSPEC | |
| cd ${GITHUB_WORKSPACE} | |
| mkdir build | |
| cd build | |
| spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DSIRIUS_CREATE_FORTRAN_BINDINGS=1 -DSIRIUS_CREATE_PYTHON_MODULE=1 -DSIRIUS_USE_PUGIXML=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_INSTALL_PREFIX=${GITHUB_WORKSPACE}/sirius_install | |
| - name: Build SIRIUS | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/build | |
| spack --color always build-env $DEVSPEC -- make install | |
| - name: Run unit tests | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/build | |
| spack --color always build-env $DEVSPEC -- ctest --output-on-failure --label-exclude integration_test | |
| - name: Run verification tests | |
| run: | | |
| cd ${GITHUB_WORKSPACE}/build | |
| spack --color always build-env $DEVSPEC -- ctest --output-on-failure -L cpu_serial | |
| - name: Build QE | |
| run: | | |
| cd ${GITHUB_WORKSPACE} | |
| git clone --depth 1 https://github.com/electronic-structure/q-e-sirius.git | |
| cd q-e-sirius | |
| mkdir build | |
| cd build | |
| export sirius_DIR=${GITHUB_WORKSPACE}/sirius_install | |
| spack --color always build-env $DEVSPEC -- cmake .. -DQE_ENABLE_SIRIUS=1 | |
| spack --color always build-env $DEVSPEC -- make | |
| # build_cuda: | |
| # runs-on: ubuntu-latest | |
| # container: electronicstructure/sirius | |
| # env: | |
| # DEVSPEC: sirius@develop %gcc +python +cuda +tests +apps +vdwxc +scalapack +fortran build_type=RelWithDebInfo ^openblas ^mpich | |
| # steps: | |
| # - uses: actions/checkout@v4 | |
| # - name: Configure SIRIUS | |
| # run: | | |
| # spack spec -I $DEVSPEC | |
| # cd ${GITHUB_WORKSPACE} | |
| # mkdir build | |
| # cd build | |
| # spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_CUDA=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DSIRIUS_CREATE_FORTRAN_BINDINGS=1 -DSIRIUS_CREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo | |
| # - name: Build SIRIUS | |
| # run: | | |
| # cd ${GITHUB_WORKSPACE}/build | |
| # spack --color always build-env $DEVSPEC -- make | |
| # |