Merge pull request #362 from pyiron/dependabot/pip/pylammpsmpi-0.2.26 #1291
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| name: Quantum Espresso Unittest Linux 3.11 | |
| on: | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Merge Notebook environment | |
| run: | | |
| cp .ci_support/environment.yml environment.yml | |
| tail --lines=+4 .ci_support/environment-qe.yml >> environment.yml | |
| echo -e "channels:\n - conda-forge\n" > .condarc | |
| - name: Setup Mambaforge | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: '3.11' | |
| miniforge-version: latest | |
| condarc-file: .condarc | |
| environment-file: environment.yml | |
| - name: Test | |
| shell: bash -l {0} | |
| timeout-minutes: 60 | |
| run: | | |
| pip install versioneer[toml]==0.29 | |
| pip install . --no-deps --no-build-isolation | |
| python -m unittest tests/test_ase_interface/test_evcurve_ase_qe.py | |
| env: | |
| ASE_ESPRESSO_COMMAND: "pw.x -in PREFIX.pwi > PREFIX.pwo" | |
| ESPRESSO_PSEUDO: tests/static/qe | |
| OMPI_MCA_plm: isolated | |
| OMPI_MCA_btl_vader_single_copy_mechanism: none | |
| OMPI_MCA_rmaps_base_oversubscribe: yes |