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Can not print virial information by using CP2K(2022.2 version) #602

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smc-lucky opened this issue Feb 1, 2024 · 2 comments
Closed

Can not print virial information by using CP2K(2022.2 version) #602

smc-lucky opened this issue Feb 1, 2024 · 2 comments
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@robinzyb
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awaiting response bug Something isn't working cp2k

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@smc-lucky
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smc-lucky commented Feb 1, 2024 •
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Bug summary

problem:

  1. When I use CP2K (2022.2 version) to calculate single point calculate, but dpdata can not extract Virial information.
  2. When I use CP2K (2022.2 version) to calculate AIMD, but dpdata can not extract data information.

The input and output files are attached.
I hope that the developer help me solve the problem.
Thank you so much.

dpdata Version

0.2.17

Input Files, Running Commands, Error Log, etc.

issue-cp2k-2022.zip
@smc-lucky smc-lucky added the bug Something isn't working label Feb 1, 2024
@robinzyb robinzyb added the cp2k label Feb 1, 2024
@robinzyb robinzyb self-assigned this Feb 1, 2024
@robinzyb
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robinzyb commented Feb 1, 2024

please pip install the updated cp2kdata package.
This problem is fixed by PR robinzyb/cp2kdata#38
If everything works fine, please close this issue.

@smc-lucky
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The issue have solved, Thank you so much!

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awaiting response bug Something isn't working cp2k
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