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A phonon calculation package based on dflow

Project description

dflow-phonon

使用方法:

pip install --index-url https://pypi.org/simple/ --no-deps dflow-phonon

之后进入一个example文件夹,填写global.json

如果调用VASP: dflowphonon --vasp 如果使用DP势函数: dflowphonon --dp 如果调用ABACUS:dflowphonon --abacus

然后在https://workflows.deepmodeling.com 监控任务进程

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