HamGNN/HamGNN.yaml at main · abacusmodeling/HamGNN · GitHub

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name: HamGNN
channels:
  #- conda-forge  # Moved to the first position to ensure priority use
  #- pytorch
  #- defaults
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/pytorch/
  - nvidia
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main/
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/
dependencies:
  # --- Core compiler upgrades ---
  - gcc=12         # Force upgrade compiler version
  - gxx=12         # C++ compiler upgrade
  - cmake=3.26     # New version build tool

  # --- Core dependencies and Python version ---
  - python=3.9
  - pip

  # --- PyTorch and CUDA ---
  - pytorch=2.5.0
  - torchvision=0.20.0
  - torchaudio=2.5.0
  - pytorch-cuda=12.1

  # --- Pre-compiled binary alternatives ---
  - libgcc-ng=12   # Supporting library upgrade
  - libstdcxx-ng=12

  # --- Build tool optimization ---
  - ninja          # Replace traditional build
  - setuptools=59.5.0  # Avoid deprecation warnings

  # --- Other dependencies (keep as is) ---
  - natsort
  - numba
  - pytorch-lightning=1.5.10
  - nequip
  - e3nn
  - ase
  - pymatgen
  - numpy
  - scipy
  - scikit-learn
  - sympy
  - pyyaml
  - tqdm
  - easydict
  - prettytable
  - packaging
  - wandb
  - opt_einsum
  - matplotlib
  - pandas
  - jupyterlab

  # --- Optimized Pip installation order ---
  - pip:
    - -f https://data.pyg.org/whl/torch-2.5.1+cu121.html
    # Binary pre-compiled versions (avoid source compilation)
    - torch-geometric==2.6.1
    - torch-scatter==2.1.2+pt25cu121
    - torch-sparse==0.6.18+pt25cu121
    # Other dependencies
    - torch-runstats
    - torch-ema
    - torch-dftd
    - opt_einsum_fx
    - pillow==9.3.0
    - tensorboard