Metadata-Version: 2.4
Name: BUCToolkit
Version: 1.0b2
Summary: Batch-upscaled Catalysis Toolkit (BUCToolkit) is an ai4science software package of computational chemistry, which can apply PyTorch-based deep-learning models (of molecular or crystal potentials) to perform training, predictions, batched structure optimization, batched molecular dynamics with/without constraints, and batched Monte Carlo simulations. Various tools for handling catalyst structure files are also included.
Home-page: https://github.com/TrinitroCat/BUCToolkit
Author: Pu Pengxin, Song xin
Author-email: 
License: MIT
Requires-Python: >= 3.11
License-File: LICENSE
Requires-Dist: joblib>=1.4.2
Requires-Dist: numpy>=1.26.4
Requires-Dist: PyYAML>=6.0.1
Requires-Dist: torch>=2.4.1
Provides-Extra: dgl
Requires-Dist: dgl; extra == "dgl"
Provides-Extra: pyg
Requires-Dist: torch_geometric>=2.6.1; extra == "pyg"
Provides-Extra: prompt-toolkit
Requires-Dist: prompt-toolkit>=3.0.43; extra == "prompt-toolkit"
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