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Dependencies
- ase >=3.19
- basis-set-exchange
- e3nn
- geometric
- gitpython
- gpustat
- h5py
- huggingface-hub ==0.*
- hydra-colorlog
- hydra-core <2.0.0,>=1.0.0
- hydra-optuna-sweeper
- lightning ==2.5.0
- lmdb
- loguru
- notebook
- numcodecs ==0.15
- numpy
- opt-einsum
- polars
- pypdf
- pyscf ==2.4.0
- pyvista
- rdkit
- rich <14.0.0,>=13.0.0
- rootutils
- scikit-learn
- seaborn
- sphinx
- sphinx-rtd-theme
- tensorboard
- torch ==2.4.1
- torchaudio ==2.4.1
- torch-geometric ==2.6.1
- torchmetrics <1.0.0,>=0.0.0
- torchvision ==0.19.1
- tqdm
- zarr ==2.18.4