A phonon calculation package based on dflow
Project description
dflow-phonon
使用方法:
pip install --index-url https://pypi.org/simple/ 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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