xtalnet.yaml

name: xtalnet
channels:
  - defaults
dependencies:
  - python=3.10.9
  - autopep8
  - pip
  - pip:
      - -f https://pytorch-geometric.com/whl/torch-2.0.1+cu117.html
      - einops==0.7.0
      - hydra-core==1.3.2
      - lightning==2.1.2
      - lightning-utilities==0.10.0
      - lmdb==1.4.1
      - numpy==1.26.2
      - nvidia-cublas-cu11==11.10.3.66
      - nvidia-cuda-cupti-cu11==11.7.101
      - nvidia-cuda-nvrtc-cu11==11.7.99
      - nvidia-cuda-runtime-cu11==11.7.99
      - nvidia-cudnn-cu11==8.5.0.96
      - nvidia-cufft-cu11==10.9.0.58
      - nvidia-curand-cu11==10.2.10.91
      - nvidia-cusolver-cu11==11.4.0.1
      - nvidia-cusparse-cu11==11.7.4.91
      - nvidia-nccl-cu11==2.14.3
      - nvidia-nvtx-cu11==11.7.91
      - pyg-lib==0.3.1+pt20cu117
      - pygments==2.17.2
      - pymatgen==2023.10.11
      - torch==2.0.1
      - torch-cluster==1.6.3+pt20cu117
      - torch-geometric==2.4.0
      - torch-scatter==2.1.2+pt20cu117
      - torch-sparse==0.6.18+pt20cu117
      - torch-spline-conv==1.2.2+pt20cu117
      - torchaudio==2.0.2
      - torchmetrics==1.2.0
      - torchvision==0.15.2
      - tqdm==4.66.1
      - wandb==0.16.0
      - python-dotenv
      - p_tqdm
      - pyxtal==0.6.1
      - tensorboard
      - gradio