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

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Angel-Jia opened this issue Oct 22, 2024 · 3 comments
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[Feature Request] Support [T F] flag in vasp/abacus #742

Angel-Jia opened this issue Oct 22, 2024 · 3 comments
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enhancement New feature or request

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@Angel-Jia
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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?

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@Angel-Jia Angel-Jia added the enhancement New feature or request label Oct 22, 2024
@wanghan-iapcm
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@pxlxingliang please consider the feature request for abacus. Thanks!

@pxlxingliang
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Ok, I will implement this feature.

@Angel-Jia
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Fixed with: #744

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@Angel-Jia @pxlxingliang @wanghan-iapcm