linux.yml

name: CryFold
channels:
  #  uncomment the four lines below if you are located in China
#  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/
#  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/pytorch/
#  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main/
#  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/
  - pytorch
  - nvidia
  - conda-forge
  - defaults
dependencies:
  - cudatoolkit=11.3.1
  - numpy=1.21.5
  - python=3.8
  - pytorch=1.11.0=py3.8_cuda11.3_cudnn8.2.0_0
  - torchaudio=0.11.0=py38_cu113
  - torchvision=0.12.0=py38_cu113
  - mkl=2023.0.0
  - tqdm
  - pip
  - pip:
      - einops==0.6.0
      - scipy==1.7.3
      - biopython==1.81
      - matplotlib==3.5.3
      - mrcfile==1.4.3
      - pandas==1.3.5
      - fair-esm
      - pyhmmer==0.10.4
      - openpyxl