name: defog
channels:
  - conda-forge
  - nvidia
  - pytorch
dependencies:
  - python=3.9
  - rdkit=2023.03.2
  - graph-tool=2.45
  - pytorch==2.4.0 
  - pytorch-cuda=12.1  
  - psi4=1.9.1
  - pip=24.2
  - pip:
      - ipykernel==6.29.5
      - hydra-core==1.3.2
      - imageio==2.31.1
      - matplotlib==3.7.1
      - networkx==2.8.7
      - numpy==1.23
      - omegaconf==2.3.0
      - overrides==7.3.1
      - pandas==1.4
      - pyemd==1.0.0
      - PyGSP==0.5.1
      - pytorch_lightning==2.0.4
      - scipy==1.11.0
      - setuptools==68.0.0
      - torch_geometric==2.3.1
      - torchmetrics==0.11.4
      - tqdm==4.65.0
      - wandb==0.15.4
      - seaborn==0.13.2
      - gpustat==0.6.0
      - black==24.3.0
      - -e .