jirvis/environment.yaml at master · ChemAI-Lab/jirvis · GitHub

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name: jirvis
channels:
  - pytorch
  - conda-forge
  - defaults
dependencies:
  # Python
  - python=3.10

  # Core ML/DL frameworks
  - pytorch=2.6.0
  - torchvision=0.21.0
  - pytorch-lightning=2.5.1
  - torchmetrics

  # Configuration management
  - hydra-core=1.3.2
  - omegaconf=2.3.0

  # Data processing
  - numpy=2.2.2
  - scipy=1.15.1
  - scikit-learn=1.5.2
  - h5py

  # Image augmentation
  - albumentations

  # Utilities
  - setproctitle=1.3.4
  - tqdm=4.67.1
  - pyyaml=6.0.2

  # Visualization & monitoring
  - tensorboard=2.19.0
  - tensorboardx=2.6.2.2

  # Other dependencies
  - lightning-utilities=0.14.3
  - markdown=3.8.2
  - mpmath=1.3.0
  - multidict=6.6.0
  - sympy=1.13.1
  - typing-extensions=4.14.0

  # pip dependencies (if any packages are not available via conda)
  - pip
  - pip:
    - tensorboard-data-server==0.7.2
    - -e .