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Resolve bandstructure datastore bug #605

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merged 3 commits into from
Nov 8, 2023

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JaGeo
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@JaGeo JaGeo commented Nov 7, 2023

Closes #584.

I added "bandstructure" to the list of object names that should be saved in the datastore. I think it is related to how emmet saves the bandstructures:
https://github.com/materialsproject/emmet/blob/08f143833ac6ba5732abadb7beee9e424d0220cf/emmet-core/emmet/core/vasp/calculation.py#L49

For DOS, I assume it works by accident.

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JaGeo commented Nov 7, 2023

It would be great if someone of the maintainers tests this as well as I cannot really write a test for this. If I can test it, please let me know how. Thanks.

@Zhuoying @janosh @utf?

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codecov bot commented Nov 7, 2023

Codecov Report

Merging #605 (207c52a) into main (e6a58e9) will decrease coverage by 0.17%.
The diff coverage is n/a.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #605      +/-   ##
==========================================
- Coverage   75.67%   75.51%   -0.17%     
==========================================
  Files          83       83              
  Lines        6792     6792              
  Branches     1002     1002              
==========================================
- Hits         5140     5129      -11     
- Misses       1340     1352      +12     
+ Partials      312      311       -1     
Files Coverage Δ
src/atomate2/vasp/jobs/base.py 96.49% <ø> (ø)

... and 1 file with indirect coverage changes

@JaGeo JaGeo changed the title Solve bandstructure bug Resolve bandstructure datastore bug Nov 7, 2023
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JaGeo commented Nov 7, 2023

Maybe, we also need to change all names there or directly import the data objects from emmet

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utf commented Nov 8, 2023

Thanks very much @JaGeo. I just added a note with a reminder to fix BandStructure MSONable later.

@utf utf merged commit 08dd9ee into materialsproject:main Nov 8, 2023
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JaGeo commented Nov 8, 2023

@utf Thanks for responding and resolving it so quickly.

@utf utf added the fix Bug fix PR label Jan 8, 2024
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BUG: BandStructure not in data store anymore
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