name: flowdock
channels:
  - pyg
  - pytorch
  - nvidia
  - defaults
  - conda-forge
dependencies:
  - mendeleev=0.20.1=pymin39_ha308f57_3
  - networkx=3.4.2=pyh267e887_2
  - python=3.10.16=he725a3c_1_cpython
  - pytorch=2.2.1=py3.10_cuda11.8_cudnn8.7.0_0
  - pytorch-cuda=11.8=h7e8668a_6
  - pytorch-mutex=1.0=cuda
  - pytorch-scatter=2.1.2=py310_torch_2.2.0_cu118
  - rdkit=2024.09.6=py310hcd13295_0
  - scikit-learn=1.6.1=py310h27f47ee_0
  - scipy=1.15.2=py310h1d65ade_0
  - torchaudio=2.2.1=py310_cu118
  - torchtriton=2.2.0=py310
  - torchvision=0.17.1=py310_cu118
  - tqdm=4.67.1=pyhd8ed1ab_1
  - pip:
      - beartype==0.20.0
      - biopandas==0.5.1
      - biopython==1.79
      - biotite==1.1.0
      - git+https://github.com/NVIDIA/dllogger.git@0540a43971f4a8a16693a9de9de73c1072020769
      - dm-tree==0.1.9
      - einops==0.8.1
      - fair-esm==2.0.0
      - fairscale==0.4.13
      - gemmi==0.7.0
      - hydra-colorlog==1.2.0
      - hydra-core==1.3.2
      - hydra-optuna-sweeper==1.2.0
      - lightning==2.5.0.post0
      - lightning-utilities==0.14.1
      - lovely-numpy==0.2.13
      - lovely-tensors==0.1.18
      - ml-collections==1.0.0
      - msgpack==1.1.0
      - msgpack-numpy==0.4.8
      - numpy==1.26.4
      - omegaconf==2.3.0
      - git+https://github.com/amorehead/openfold.git@fe1275099639bf7e617e09ef24d6af778647dd64
      - pandas==2.2.3
      - plinder==0.2.24
      - plotly==6.0.0
      - posebusters==0.2.13
      # - prody==2.4.1  # NOTE: we must `pip` install Prody to skip its NumPy dependency
      - pytorch-lightning==2.5.0.post0
      - git+https://github.com/facebookresearch/pytorch3d.git@3da7703c5ac10039645966deddffe8db52eab8c5
      - rich==13.9.4
      - rootutils==1.0.7
      - seaborn==0.13.2
      - torchmetrics==1.6.3
      - wandb==0.19.8