| name: entangled-cell | |
| channels: | |
| - conda-forge | |
| - omnia | |
| - defaults | |
| dependencies: | |
| - python=3.10 | |
| - pytorch-cuda=12.4 | |
| - rdkit=2024.09.6 | |
| - seaborn | |
| - torchmetrics | |
| - numpy[version='>=1.26.0,<2.0.0'] | |
| - mctc-lib | |
| - scikit-learn | |
| - pyyaml | |
| - jupyter | |
| - ase | |
| - python[version='>=3.10'] | |
| - tqdm | |
| - dxtb | |
| - openbabel=3.1.1 | |
| - pytorch-lightning>=2.0.0 | |
| - lightning>=2.0.0 | |
| - joblib | |
| - pip | |
| - pip: | |
| - scipy==1.13.1 | |
| - wandb==0.22.1 | |
| - torchcfm==1.0.7 | |
| - pyemma==2.5.12 | |
| - torchdyn==1.0.6 | |
| - pot | |
| - jupyter | |
| - ipykernel | |
| - notebook |