Update readme, spiral random_seed #30
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| name: Tests | |
| on: | |
| push: | |
| branches: [main, Secondary_Solvation_Shell] | |
| pull_request: | |
| branches: [main, Secondary_Solvation_Shell] | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| # Python 3.13 blocked by openbabel not yet available on conda-forge | |
| python-version: ['3.11', '3.12'] | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - name: Check out repo | |
| uses: actions/checkout@v5 | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| micromamba-version: 'latest' | |
| environment-name: test-env | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| xtb>6.5 | |
| openbabel | |
| crest | |
| tblite-python | |
| init-shell: bash | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v5 | |
| with: | |
| version: "latest" | |
| - name: Install package | |
| run: | | |
| uv pip install -e . | |
| - name: Run tests | |
| run: | | |
| python -m unittest discover tests |