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modify meshing script to save given meshing command #192

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merged 1 commit into from
Oct 1, 2024

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keiyamamo
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This PR introduces a feature to save command-line arguments to a file.
This should ensure the reproducibility of the mesh.

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Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 79.05%. Comparing base (8a6dcb2) to head (19030d3).

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #192      +/-   ##
==========================================
- Coverage   79.09%   79.05%   -0.05%     
==========================================
  Files          32       32              
  Lines        3812     3819       +7     
==========================================
+ Hits         3015     3019       +4     
- Misses        797      800       +3     

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@johannesring
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You can already ensure the reproducibility of a mesh by using a config file and the --config option in vasp-generate-mesh, so I am not sure how useful this is.

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I am fine with merging this if you want to have this functionality.

@keiyamamo
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I agree config does the job, but this could be convenient for situations where you want to test different parameters and keep track of the command over time. I will merge it but please let me know if this becomes annoying, we can then reverse the change anytime :)

@keiyamamo keiyamamo merged commit 7915b55 into KVSlab:master Oct 1, 2024
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@keiyamamo keiyamamo deleted the save_meshing_command branch October 21, 2024 02:12
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3 participants