| name: crystal_uniug | |
| 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 | |