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Dependencies
- click
- custodian >=2024.4.18
- emmet-core >=0.86.1
- jobflow >=0.1.11
- monty >=2024.12.10
- numpy
- pydantic >=2.0.1
- pydantic-settings >=2.0.3
- pymatgen >=2024.11.13
- pymongo <=4.16.0
- pyyaml
56 optional dependencies
- abipy[abinit]
- amset[amset]
- ase[ase]
- ase[strict-forcefields-generic]
- atomate2[strict]
- atomate2[forcefields-demo]
- calorine[strict-forcefields-generic]
- cclib[cclib]
- chgnet[forcefields-demo]
- chgnet[strict-forcefields-generic]
- deepmd-kit[strict-forcefields-generic]
- dgl[strict-forcefields-torch-limited]
- dscribe[defects]
- fireworks[fireworks]
- ijson[lobster]
- lobsterpy[lobster]
- mace-torch[strict-forcefields-e3nn-limited]
- matgl[strict-forcefields-torch-limited]
- mattersim[strict-forcefields-generic]
- mdanalysis[strict-openff]
- mdanalysis[openmm]
- monty[strict-openff]
- mp-api[mp]
- nequip[strict-forcefields-torch-limited]
- nequip-allegro[strict-forcefields-numpy-limited]
- netcdf4[abinit]
- numba[strict]
- numpy[strict]
- numpy[strict-forcefields-numpy-limited]
- numpy[strict-forcefields-torch-limited]
- openmm[openmm]
- openmm[strict-openff]
- openmm-mdanalysis-reporter[openmm]
- openmm-mdanalysis-reporter[strict-openff]
- phonopy[phonons]
- pydash[amset]
- pymatgen[strict]
- pymatgen[strict-openff]
- pymatgen[jdftx]
- pymatgen[aims]
- pymatgen-analysis-defects[defects]
- pymatgen-analysis-diffusion[approxneb]
- pymatgen-io-aims[aims]
- python-ulid[defects]
- quippy-ase[strict-forcefields-generic]
- seekpath[phonons]
- sevenn[strict-forcefields-generic]
- tblite[ase-ext]
- tensorflow[strict-forcefields-generic]
- tensorflow-cpu[strict-forcefields-generic]
- torch[strict-forcefields-torch-limited]
- torchdata[strict-forcefields-torch-limited]
- torch-dftd[strict-forcefields-e3nn-limited]
- torch-sim-atomistic[torchsim]
- upet[strict-forcefields-generic]
- wandb[strict-forcefields-generic]