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Dependencies
- boto3 <2,>=1.40.49
- dash <5,>=4.0.0
- janus-core <1.0.0,>=0.8.6
- kaleido <2,>=1.0.0
- matcalc <0.5,>=0.4.5
- matminer <0.10,>=0.9.3
- mdanalysis <3,>=2.9.0
- mlipx <0.2,>=0.1.5
- molify <0.3,>=0.2.2
- openpyxl <4,>=3.1.5
- scikit-learn <2,>=1.7.2
- scipy <1.17,>=1
- tqdm <5,>=4.67.3
- typer <1.0.0,>=0.19.1
9 optional dependencies
- chgnet[chgnet]
- deepmd-kit[dpa3]
- fairchem-core[uma]
- mace-torch[mace]
- mattersim[mattersim]
- orb-models[orb]
- pet-mad[pet-mad]
- tensorpotential[grace]
- torch-dftd[d3]