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Dependencies
- acat ==1.6.8
- ase ==3.24.0
- dask ==2025.3.0
- energydiagram
- juliacall ==0.9.27
- matplotlib ==3.8.0
- mp-api ==0.45.3
- networkx ==3.2
- numba
- numpy ==1.26.4
- openpyxl ==3.1.5
- pandas ==2.2.0
- prettytable ==3.9.0
- psutil
- py-cpuinfo
- pydot ==2.0.0
- pymatgen
- rdkit ==2023.9.6
- rich
- scikit-learn ==1.5.1
- scipy ==1.15.1
- torch ==2.4.0
- torch-geometric ==2.5.3
12 optional dependencies
- codecov[dev]
- coverage[dev]
- fairchem-core[ocp]
- flake8[dev]
- mace-torch[mace]
- orb-models[orb]
- pet-mad[petmad]
- pynanoflann[orb]
- pytest[dev]
- pytest-cov[dev]
- sevenn[sevennet]
- torch-dftd[mace]