oxides_ML/environment.yml at main · LopezGroup-ICIQ/oxides_ML · GitHub

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name: oxides_ml
channels:
  - conda-forge
  - pytorch
dependencies:
  - python=3.10
  - numpy=2.3.4
  - scipy=1.15.2
  - pandas=2.2.3
  - scikit-learn=1.6.1
  - matplotlib=3.10.7
  - seaborn=0.13.2
  - plotly=6.3.1
  - ase=3.24.0
  - pubchempy=1.0.5
  - toml=0.10.2
  - networkx=3.5
  - torch=2.6.0
  - jupyterlab=4.4.10
  - ipywidgets=8.1.7
  - tqdm=4.67.1
  - pip
  - pip:
    - torchinfo==1.8.0
    - torch-geometric==2.6.1
    - torch-scatter==2.1.2
    - torch-sparse==0.6.18

# For GPU (CUDA 12.4) installations:
# 1) The env includes torch 2.6.0 pinned. For CUDA-enabled build, explicitly install:
#    conda install -c pytorch pytorch=2.6.0 cudatoolkit=12.4 -y
# 2) torch-scatter and torch-sparse are pre-specified via pip for cu118 (compatible with cu124).
#    Install remaining PyG companion wheels (torch-cluster, torch-spline-conv) if needed. See INSTALL.md for example commands.