[fix] sirius_add_hubbard_atom_pair API function #2823
Workflow file for this run
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| 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 | |
| # |