entangled-cell/environment.yml

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