improve ASE traj #56
Workflow file for this run
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |