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Dependencies
- ase <4.0,>=3.28
- click <9,>=8.2.1
- codecarbon <4.0.0,>=3.0.7
- numpy <3,>=1.26.4
- phonopy <2.48,>=2.39.0
- pymatgen >=2025.1.24
- pyyaml <7.0.0,>=6.0.1
- rich <14.0.0,>=13.9.1
- seekpath <3.0.0,>=1.9.7
- spglib <3.0.0,>=2.3.0
- typer <1.0.0,>=0.19.1
- typer-config <2.0.0,>=1.4.2
16 optional dependencies
- chgnet[chgnet]
- deepmd-kit[dpa3]
- fairchem-core[fairchem]
- janus-core[mace]
- mace-torch[mace]
- mattersim[mattersim]
- mpich[dpa3]
- nequip[nequip]
- orb-models[orb]
- plumed[plumed]
- setuptools[fairchem]
- sevenn[sevennet]
- tensorpotential[grace]
- torch-dftd[d3]
- upet[upet]
- weas-widget[visualise]