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Dependencies
- acat ==2.0.3
- ase ==3.26.0
- dask ==2025.3.0
- energydiagram
- juliacall ==0.9.27
- matplotlib
- mp-api ==0.46.0
- networkx ==3.2
- numba
- numpy <=2.3.5
- openpyxl ==3.1.5
- pandas ==2.3.3
- prettytable ==3.9.0
- psutil
- py-cpuinfo
- pydot ==4.0.1
- pymatgen
- rdkit ==2025.9.1
- rich
- scikit-learn ==1.5.1
- scipy ==1.15.1
14 optional dependencies
- codecov[dev]
- coverage[dev]
- fairchem-core[fairchemv1]
- fairchem-core[fairchemv2]
- flake8[dev]
- gamenet-uq[gamenetuq]
- mace-torch[mace]
- orb-models[orb]
- pynanoflann[orb]
- pytest[dev]
- pytest-cov[dev]
- sevenn[sevennet]
- torch-dftd[mace]
- upet[upet]