NepTrainKit 文档

NepTrainKit 是一个面向 NEP（neuroevolution potential）训练数据管理、可视化与数据生成的工具箱。

Note

使用 pip 安装时会自动检测 CUDA。若检测到可用 CUDA，将构建 GPU backend；否则构建 CPU backend。如需手动指定 CUDA，请在安装前设置 CUDA_HOME 或 CUDA_PATH。

Linux/WSL2 示例:

export CUDA_HOME=/usr/local/cuda-12.4
export PATH="$CUDA_HOME/bin:$PATH"
export LD_LIBRARY_PATH="$CUDA_HOME/lib64:${LD_LIBRARY_PATH}"
pip install NepTrainKit

Windows (PowerShell) 示例:

$env:CUDA_PATH = "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v12.4"
$env:Path = "$env:CUDA_PATH\bin;" + $env:Path
pip install NepTrainKit

引用 NepTrainKit

如果你的研究使用了 NepTrainKit，请引用：

@article{CHEN2025109859,
title = {NepTrain and NepTrainKit: Automated active learning and visualization toolkit for neuroevolution potentials},
journal = {Computer Physics Communications},
volume = {317},
pages = {109859},
year = {2025},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2025.109859},
url = {https://www.sciencedirect.com/science/article/pii/S0010465525003613},
author = {Chengbing Chen and Yutong Li and Rui Zhao and Zhoulin Liu and Zheyong Fan and Gang Tang and Zhiyong Wang},
}

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