NEP自动训练
Project description
安装
Python包索引PyPI中的版本始终是相对无bug的最新稳定版本，可以通过pip安装:
pip install NepTrain
如果你想在主分支上使用最新未发布的更改，你可以直接从GitHub安装:
pip install -U git+https://github.com/aboys-cb/NepTrain
使用方式
首先先初始化下 会在当前目录下创建提交脚本
NepTrain init
修改vim ~/.NepTrain 修改赝势文件路径
以下命令是一个简单的实例
NepTrain vasp demo.xyz -np 64 --directory ./cache -g --incar=./INCAR --kpoints 35 -o ./result/result.xyz
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