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the atomic structure file STRU_ION_D should be standardized and formatted #2601

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xdzhu opened this issue Jun 5, 2023 · 6 comments
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@xdzhu
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xdzhu commented Jun 5, 2023

Describe Current Status and Possible Solution

the atomic structure output STRU_ION_D should be standardized and formatted

Comparing to the CONTCAR in VASP output files with well-organized and aligned format, the STRU_ION_D of ABACUS is disorderly, not aligned and also inconvenient to column operation.

Please make the STRU_ION_D file more organized and format the floating number as decimal notation rather than scientific notation.

Example:
VASP CONTCAR
image

ABACUS STRU_ION_D
image

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@mohanchen
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This is an excellent suggestion! Thanks!

@dyzheng
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dyzheng commented Jun 21, 2023

This Issue is not related with #2606 , you can treat it in your own way. @sunliang98 @YuLiu98

@YuLiu98
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YuLiu98 commented Jun 21, 2023

This Issue is not related with #2606 , you can treat it in your own way. @sunliang98 @YuLiu98

I think the Formatter proposed in #2606 can also be used here.

@hongriTianqi
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@dyzheng I will solve this issue.

@hongriTianqi hongriTianqi moved this from To do to In progress in Focus Issues-AISI Aug 18, 2023
@kirk0830
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A small library has been developed to handle with string formatting tasks. Pull request will be submit very soon.

@hongriTianqi hongriTianqi moved this from To do to In progress in Formatting output files Aug 25, 2023
Formatting output files automation moved this from In progress to Done Aug 29, 2023
@hongriTianqi hongriTianqi added this to systematically solve a series in Good practice issues Aug 30, 2023
@hongriTianqi
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This issue is systematically solved by one PR, so is a good practice.

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