fix ase bug... #4
Workflow file for this run
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| name: Python package | |
| on: | |
| - push | |
| - pull_request | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.12 | |
| - run: curl -LsSf https://astral.sh/uv/install.sh | sh | |
| - name: Install dependencies | |
| run: uv pip install --system .[amber,ase,pymatgen,benchmark] rdkit openbabel-wheel | |
| - name: Run benchmarks | |
| uses: CodSpeedHQ/action@v2 | |
| with: | |
| token: ${{ secrets.CODSPEED_TOKEN }} | |
| run: pytest benchmark/ --codspeed |