29 lines
540 B
YAML
29 lines
540 B
YAML
name: potnet
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channels:
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- pytorch
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- conda-forge
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- defaults
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dependencies:
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- python=3.9
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- pip=22.3.1
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- cudatoolkit=11.6.0
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- pytorch=1.12.1
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- torchvision=0.13.1
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- torchaudio=0.12.1
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- pip:
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- dgl==1.1.1
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- pydantic==1.10.2
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- cython==3.0.0
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- ase==3.22.1
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- jarvis-tools==2022.9.16
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- numpy==1.21.6
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- pandarallel==1.6.3
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- pandas==1.3.5
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- periodictable==1.6.1
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- pymatgen==2021.3.3
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- pytorch-ignite==0.4.10
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- pyyaml==6.0
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- scikit-learn==1.0.2
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- scipy==1.7.3
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- tqdm==4.64.1
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