environment.yml

name: openfold_venv
channels:
  - conda-forge
  - bioconda
  - pytorch
dependencies:
  - conda-forge::python=3.9
  - conda-forge::setuptools=59.5.0
  - conda-forge::pip
  - conda-forge::openmm=7.5.1
  - conda-forge::pdbfixer
  - conda-forge::cudatoolkit==11.3.*
  - bioconda::hmmer==3.3.2
  - bioconda::hhsuite==3.3.0
  - bioconda::kalign2==2.04
  - pytorch::pytorch=1.12.*
  - pip:
      - biopython==1.79
      - dm-tree==0.1.6
      - ml-collections==0.1.0
      - numpy==1.21.2
      - PyYAML==5.4.1
      - requests==2.26.0
      - scipy==1.7.1
      - tqdm==4.62.2
      - typing-extensions==3.10.0.2
      - pytorch_lightning==1.5.10
      - wandb==0.12.21
      - modelcif==0.7
      - git+https://github.com/NVIDIA/dllogger.git
      - git+https://github.com/microsoft/DeepSpeed.git
      # TODO: Replace above when version becomes available
      # - deepspeed==0.10.4