fix: Support CP2K 2025 output format for energy and forces (fixes #850) #1026
Workflow file for this run
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| on: | |
| - push | |
| - pull_request | |
| name: Type checker | |
| jobs: | |
| pyright: | |
| name: pyright | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@master | |
| - uses: actions/setup-python@v6 | |
| with: | |
| python-version: '3.12' | |
| - run: pip install uv | |
| - run: uv pip install --system -e .[amber,ase,pymatgen] rdkit openbabel-wheel | |
| - uses: jakebailey/pyright-action@v3 | |
| with: | |
| version: 1.1.363 |