improve ASE traj #61
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 |