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Dependencies
- ase ==3.24.0
- basis-set-exchange ==0.11
- click ==8.1.8
- contextlib2 >=21.6.0
- dictdiffer ==0.9.0
- filelock
- image >=1.5.33
- ipython >=8.12.3
- joblib ==1.4.2
- lockfile >=0.12.2
- matplotlib >=3.10.1
- networkx ==3.4.2
- numpy ~=1.26.4
- openpyxl ==3.1.5
- pandas ==2.2.3
- pillow >=12.1.1
- pymatgen ==2025.10.7
- pytest ==8.3.4
- pytest-mock >=3.14.0
- pyyaml
- rdkit ==2025.3.3
- requests >=2.32.3
- scikit-learn >=1.6.1
- scipy ==1.15.2
- tenacity >=9.1.2
- tomlkit ==0.13.2
- types-pyyaml
19 optional dependencies
- black[dev]
- coverage[test]
- doc8[docs]
- flake8[dev]
- gitchangelog[dev]
- isort[dev]
- myst-parser[docs]
- pipreqs[dev]
- pre-commit[dev]
- pytest[test]
- pytest-cov[test]
- pytest-mock[test]
- rstcheck[docs]
- rstfmt[docs]
- ruff[dev]
- sphinx[docs]
- sphinx-autodoc-typehints[docs]
- sphinx-rtd-theme[docs]
- types-pyyaml[dev]