benchmark.yml

name: Benchmark

on:
  - push
  - pull_request

jobs:
  benchmark:
    if: ${{ github.repository_owner == 'deepmodeling' }}
    runs-on: ubuntu-latest
    steps:
    - uses: actions/checkout@v6
    - name: Set up Python
      uses: actions/setup-python@v6
      with:
        python-version: 3.12
    - uses: astral-sh/setup-uv@v7
      with:
        enable-cache: true
        cache-dependency-glob: |
          **/requirements*.txt
          **/pyproject.toml
    - name: Install dependencies
      run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit 'openbabel>=3.2.0'
    - name: Run benchmarks
      uses: CodSpeedHQ/action@v4
      with:
        token: ${{ secrets.CODSPEED_TOKEN }}
        mode: walltime
        run: pytest benchmark/ --codspeed