environment.yml

name: flowmm
channels:
  - nvidia
  - pytorch
  - conda-forge
  - defaults
  - pyg
dependencies:
  # Riemannian FM
  - python==3.9
  - pytorch==2.1.0
  - pytorch-cuda==11.8
  - igl==2.2.1
  - meshplot==0.4.0
  - matplotlib
  - jupyter==1.0.0
  - numpy==1.26.4
  - pandas==2.2.0
  - pip
  - tqdm==4.66.2
  - torchmetrics==1.2.1
  # - geopandas==0.14.3
  - geopandas
  # CDVAE
  - ase==3.22.1
  - conda-forge::nglview==3.1.1
  - seaborn
  - conda-forge::joblib==1.3.2
  # ours
  - conda-forge::yaml==0.2.5
  - pyg::pyg==2.4.0
  - pyg::pytorch-scatter
  - pyg::pytorch-sparse
  - pyg::pytorch-cluster
  - pyg::pytorch-spline-conv
  - conda-forge::pymatgen==2023.10.11
  - pip:
    # Riemannian FM
    - submitit==1.5.1
    - pre-commit==3.6.1
    - black==22.6.0
    - ipykernel==6.29.2
    - torchdiffeq==0.2.3
    - scikit-learn==1.4.0
    - pytorch-lightning==1.8.5.post0
    - hydra-core==1.2.0
    - hydra-submitit-launcher==1.2.0
    - hydra_colorlog==1.2.0
    - click==8.1.7
    - wandb
    - geoopt==0.5.0
    - biopython==1.83
    - pyevtk==1.6.0
    - ipympl==0.9.3
    # CDVAE
    - smact==2.2.1
    - pytest==8.0.0
    - python-dotenv==1.0.1
    - p-tqdm==1.3.3
    # DiffCSP
    - pyshtools==4.10.4  # versions ~4.11 fail to build
    - pyxtal==0.6.1
    - chemparse==0.1.3
    - einops==0.7.0
    # ours
    - ratelimit==2.2.1
    - matbench-discovery==1.0.0
    - pymatviz==0.8.1
    - chgnet==0.3.1
    - toolz==0.12.1
    - POT==0.9.3
    - e3nn==0.5.1
    - mp-api==0.39.5
    - matminer
    - -e remote/cdvae
    - -e remote/DiffCSP-official
    - -e remote/riemannian-fm
    - -e .
    # from here below, we use find-links
    - --find-links https://data.pyg.org/whl/torch-2.1.0+cu118.html
    - pyg_lib