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Dependencies
- args
- ase
- ase-db-backends
- biopandas ==0.5.1
- biopython ==1.84
- biotite ==1.0.1
- braceexpand ==0.1.7
- chex ==0.1.90
- clusterscope
- configargparse
- contextlib2
- datasets ==4.0.0
- deepxde
- diffrax ==0.6.0
- dm-haiku ==0.0.14
- dm-tree ==0.1.8
- e3nn ==0.4.4
- einops >=0.7.0
- fiddle ==0.3.0
- flax ==0.10.4
- ftfy
- gpytorch
- h5py >=3.7.0
- huggingface-hub
- hydra-core >=1.2.0
- ihm ==2.7
- importlib-metadata
- lightning ==2.5.4
- lmdb ==1.6.2
- mashumaro ==3.16
- matplotlib
- matscipy
- megatron-core ==0.14.0rc2
- ml-collections ==0.1.1
- mlflow >=2.1.1
- modelcif ==1.4
- mpi4py
- nemo-run ==0.5.0
- netcdf4 ==1.6.3
- ninja ==1.13.0
- numba
- numpy ==1.26.3
- omegaconf >=2.3.0
- onnx >=1.14.0
- openfermion ==1.5.1
- opt-einsum
- opt-einsum-fx
- orjson
- pandas >=2.2.2
- prettytable
- psutil ==7.1.0
- py3dmol ==2.5.2
- pybind11
- pymatgen
- pyrsistent
- pytest >=6.0.0
- python-hostlist
- pytz >=2023.3
- pyvista >=0.40.1
- pyyaml >=6.0
- rdkit
- requests
- ruamel-yaml >=0.17.21
- s3fs ==2024.12.0
- scikit-image >=0.24.0
- scikit-learn <=1.6.0,>=1.2.2
- seaborn
- sentencepiece ==0.2.1
- setuptools >=65.5.0
- shapely >=2.0.6
- submitit
- termcolor >=2.1.1
- tiktoken ==0.11.0
- timm >=0.9.12
- torchdata <=0.9.0
- torch-ema >=0.3.0
- torch-geometric ==2.7.0
- torchmetrics
- torch-runstats >=0.2.0
- torchtnt
- tqdm >=4.60.0
- transformers ==4.56.2
- treelib >=1.2.5
- vtk <9.4.0,>=9.2.6
- wandb >=0.13.7
- webdataset ==1.0.2
- xarray >=2023.1.0
- xtb
- zarr >=2.14.2
- zstandard ==0.25.0