[fix] entropy contribution is computed for each spin #3537
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:latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Build SIRIUS | |
| run: | | |
| spack -e /sirius-env develop -p ${GITHUB_WORKSPACE} sirius@develop | |
| spack -e /sirius-env concretize -f | |
| spack -e /sirius-env install | |
| - name: Run unit tests | |
| run: | | |
| cd $(spack -e /sirius-env location -b sirius) | |
| spack -e /sirius-env --color always build-env sirius -- ctest --output-on-failure --label-exclude integration_test | |
| - name: Run verification tests | |
| run: | | |
| cd $(spack -e /sirius-env location -b sirius) | |
| spack -e /sirius-env --color always build-env sirius -- 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 | |
| eval $(spack -e /sirius-env load --sh cmake) | |
| eval $(spack -e /sirius-env load --sh sirius) | |
| cmake .. -DQE_ENABLE_SIRIUS=1 | |
| make | |
| build_and_test_clang: | |
| runs-on: ubuntu-latest | |
| container: electronicstructure/sirius:latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Build SIRIUS | |
| run: | | |
| spack -e /sirius-env-clang develop -p ${GITHUB_WORKSPACE} sirius@develop~openmp | |
| spack -e /sirius-env-clang concretize -f | |
| spack -e /sirius-env-clang install |