fix bug when pruning grids with Cider in PySCF #54
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| name: Run MPI Tests | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| jobs: | |
| build: | |
| runs-on: ubuntu-20.04 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ['3.12'] | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup conda environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: '1.5.6-0' # any version from https://github.com/mamba-org/micromamba-releases | |
| environment-name: run_tests | |
| init-shell: >- | |
| bash | |
| powershell | |
| cache-environment: false | |
| post-cleanup: 'all' | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| - name: Install dependencies and build | |
| run: | | |
| sudo apt-get -qq install gcc cmake | |
| - name: Build things | |
| run: | | |
| source .github/workflows/load_conda.sh | |
| source .github/workflows/mm_install_mpi.sh | |
| LIBRARY_PATH=$CONDA_PREFIX/lib:$LIBRARY_PATH pip install . | |
| python scripts/download_functionals.py | |
| - name: Test with unittest | |
| run: | | |
| source .github/workflows/load_conda.sh | |
| sh .github/workflows/setup_gpaw.sh | |
| sh .github/workflows/run_gpaw_tests.sh | |
| - name: Run MPI tests | |
| run: | | |
| source .github/workflows/load_conda.sh | |
| sh .github/workflows/run_mpi_tests.sh |