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Generalize summary generation #1054

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merged 5 commits into from
Jan 6, 2025

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edan-bainglass
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@edan-bainglass edan-bainglass commented Jan 5, 2025

This PR aims to simplify workflow summary maintenance by generalizing the template and introducing a schema. Adding new fields reduces to adding the field in the report dictionary and schema.

@edan-bainglass edan-bainglass marked this pull request as draft January 5, 2025 11:30
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edan-bainglass commented Jan 5, 2025

@AndresOrtegaGuerrero this one's next. Let me fix the tests first. I'll mark as ready when done.

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codecov bot commented Jan 5, 2025

Codecov Report

Attention: Patch coverage is 95.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 67.87%. Comparing base (4ea95f1) to head (986d039).
Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
...aiidalab_qe/app/result/components/summary/model.py 95.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1054      +/-   ##
==========================================
+ Coverage   67.84%   67.87%   +0.02%     
==========================================
  Files         112      112              
  Lines        6581     6593      +12     
==========================================
+ Hits         4465     4475      +10     
- Misses       2116     2118       +2     
Flag Coverage Δ
python-3.11 67.87% <95.00%> (+0.02%) ⬆️
python-3.9 67.89% <95.00%> (+0.04%) ⬆️

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@edan-bainglass edan-bainglass marked this pull request as ready for review January 5, 2025 13:14
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I would suggest to add an extra test, that it doesnt consider the default values, to check changes are being used. I would say that we should try to merge first #1055 first since that one is causing the app to not work with different periodicity systems.

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I would suggest to add an extra test, that it doesnt consider the default values, to check changes are being used. I would say that we should try to merge first #1055 first since that one is causing the app to not work with different periodicity systems.

I suspect merging #1055 first will cause a massive conflict headache with this one. But I can adjust if you think it is absolutely required.

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We can then try this one first , and you add more test in #1055 ?

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LGTM!

The test with DFT+U , spin and XYZ periodicity works well. However, we can continue testing in the other PR, focusing on the point-group, and add more tests in that PR to further generalize different options.

@edan-bainglass edan-bainglass merged commit 410cdce into aiidalab:main Jan 6, 2025
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2 participants