name: foldflow-env
channels:
  - pytorch
  - nvidia
  - anaconda
  - conda-forge
  - defaults
dependencies:
  - python>=3.8,<3.11
  - pytorch<2
  - libstdcxx-ng
  - mdtraj
  - pip
  # - pdbfixer=1.8.1
  - pip:
      - biopython
      - click
      - corner
      - debugpy
      - dm-tree
      - einops
      - fair-esm
      - git+https://github.com/joeybose/geomstats.git
      - gputil
      - hydra-core
      - hydra-joblib-launcher
      - ipdb
      - lightning
      - lmdb
      - ml-collections
      - numpy
      - pandas
      - pot
      - pytest
      - tmtools
      - tqdm
      - wandb>=0.15.1
      - OpenMM
      - pydantic
      - biotite
      - -e .