[Feature Request] Support [T F] flag in vasp/abacus

deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science

https://docs.deepmodeling.com/projects/dpdata/

GNU Lesser General Public License v3.0

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[Feature Request] Support [T F] flag in vasp/abacus #742

Closed Angel-Jia closed 3 weeks ago

Angel-Jia commented 1 month ago

Summary

Support [T F] flag in vasp/abacus

Detailed Description

When converting between VASP and Abacus formats, the markers that indicate whether atoms are fixed (T/F) are lost, and the converted files assume all atoms are free to move. Is it possible to retain these markers during the conversion?

Further Information, Files, and Links

No response

wanghan-iapcm commented 1 month ago

@pxlxingliang please consider the feature request for abacus. Thanks!

pxlxingliang commented 1 month ago

Ok, I will implement this feature.

Angel-Jia commented 3 weeks ago

Fixed with: #744