bigd4 / PyNEP

A python interface of NEP
MIT License
43 stars 17 forks source link

Adapt to the extend xyz file #2

Closed Kick-H closed 1 year ago

Kick-H commented 1 year ago

I refer to dpdata and the original commands. I did preliminary tests, such as nep2exyz, exyz2nep, and random output exyz files. I've added an example to reference.