STM settings as warg to the to_stm method of the PartialCharge class #327
Workflow file for this run
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| name: install | |
| on: | |
| schedule: | |
| - cron: "0 2 * * 6" | |
| push: | |
| branches: [master] | |
| pull_request: | |
| branches: [master] | |
| jobs: | |
| tests: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: 3.9 | |
| - name: Install py4vasp and testing tools | |
| shell: bash -el {0} | |
| run: | | |
| python -m pip install --progress-bar=off --upgrade pip | |
| pip install --progress-bar=off . | |
| pip install --progress-bar=off pytest hypothesis | |
| pip install --progress-bar=off ipykernel | |
| - name: Install mdtraj with conda | |
| shell: bash -el {0} | |
| run: | | |
| conda info | |
| conda install -q -c conda-forge mdtraj | |
| - name: Test with pytest | |
| shell: bash -el {0} | |
| run: | | |
| pytest --version | |
| pytest |