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Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. #1513

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merged 7 commits into from
Apr 12, 2024

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dulinhan
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Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step.

… to run different system at one single iteration model_devi step.
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@Yi-FanLi Yi-FanLi left a comment

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Please delete the code you want to delete instead of commenting it and leaving it here. : )

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codecov bot commented Apr 10, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 49.50%. Comparing base (d28dbe6) to head (fd6950d).

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #1513      +/-   ##
==========================================
- Coverage   49.50%   49.50%   -0.01%     
==========================================
  Files          83       83              
  Lines       14818    14816       -2     
==========================================
- Hits         7336     7335       -1     
+ Misses       7482     7481       -1     

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@Yi-FanLi
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Now it looks good!

@njzjz njzjz requested a review from robinzyb April 10, 2024 20:54
pyproject.toml Show resolved Hide resolved
@njzjz njzjz merged commit db13fa6 into deepmodeling:devel Apr 12, 2024
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@dulinhan dulinhan deleted the multi-cp2k branch May 28, 2024 15:30
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4 participants