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Dependencies
- ase <4.0.0,>=3.25.0
- autoadsorbate
- decaf
- dscribe <3.0.0,>=2.1.1
- igraph <0.12.0,>=0.11.8
- networkx <4.0.0,>=3.4.2
- pandas <3.0.0,>=2.2.3
- pymatgen ==2025.10.7
- rdkit <2025.0.0,>=2024.9.6
- scikit-learn <2.0.0,>=1.6.1
- wfl >=0.3.5
3 optional dependencies
- pre-commit[dev]
- pytest[dev]
- ruff[dev]