evopro/af3_setup_conda.yaml at main · Kuhlman-Lab/evopro · GitHub

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channels:
- bioconda
- conda-forge
- nvidia
- pkgs/main
- pytorch
dependencies:
- biopandas=0.5.1=pyhd8ed1ab_1
- biopython=1.84=py311h331c9d8_0
- hmmer=3.4=hdbdd923_2
- matplotlib=3.10.0=py311h38be061_0
- ml-collections=1.0.0=pyh29332c3_0
- mmtf-python=1.1.3=pyhd8ed1ab_0
- numpy=1.26.4=py311h64a7726_0
- omegaconf
- pandas=2.2.3=py311h7db5c69_1
- pip=24.3.1=pyh8b19718_0
- prody=2.4.1=pyh94de1ce_1
- python=3.11.10=hc5c86c4_3_cpython
- python_abi=3.11=5_cp311
- pytorch=2.5.1=py3.11_cuda12.4_cudnn9.1.0_0
- scipy=1.14.1=py311he9a78e4_2
- setuptools=75.3.0=pyhd8ed1ab_0
- torchaudio=2.5.1=py311_cu124
- torchvision=0.20.1=py311_cu124
- wheel=0.45.0=pyhd8ed1ab_0
- pip:
  - chex
  - dm-haiku==0.0.13
  - dm-tree==0.1.8
  - jax-cuda12-pjrt==0.4.34
  - jax-cuda12-plugin==0.4.34
  - jax-triton==0.2.0
  - jax==0.4.34
  - jaxlib==0.4.34
  - jaxtyping==0.2.34
  - jmp==0.0.4
  - ml_dtypes==0.5.0
  - nvidia-cublas-cu12==12.6.3.3
  - nvidia-cuda-cupti-cu12==12.6.80
  - nvidia-cuda-nvcc-cu12==12.6.77
  - nvidia-cuda-runtime-cu12==12.6.77
  - nvidia-cudnn-cu12==9.5.1.17
  - nvidia-cufft-cu12==11.3.0.4
  - nvidia-cusolver-cu12==11.7.1.2
  - nvidia-cusparse-cu12==12.5.4.2
  - nvidia-nccl-cu12==2.23.4
  - nvidia-nvjitlink-cu12==12.6.77
  - opt_einsum==3.4.0
  - rdkit==2024.3.5
  - tabulate==0.9.0
  - toolz==1.0.0
  - tqdm==4.67.0
  - typeguard==2.13.3