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@naik-aakash naik-aakash commented Nov 5, 2024

Changes

With LOBSTER v>=5, There are new keywords added that enables generating new output files for specific types of analysis, ideally they should also get gzipped if user enables such calculations, thus this list of output has been updated

Todo

  • Add test files and update tests

@naik-aakash naik-aakash changed the title update output files list [WIP] Update output files list Nov 5, 2024
@naik-aakash naik-aakash marked this pull request as draft November 5, 2024 16:42
@naik-aakash naik-aakash changed the title [WIP] Update output files list [WIP] Update LOBSTER output files list Nov 5, 2024
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codecov bot commented Dec 7, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 76.93%. Comparing base (4244da9) to head (47f486d).
Report is 6 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1044      +/-   ##
==========================================
+ Coverage   72.82%   76.93%   +4.11%     
==========================================
  Files         187      187              
  Lines       13637    13627      -10     
  Branches     1370     1372       +2     
==========================================
+ Hits         9931    10484     +553     
+ Misses       3161     2592     -569     
- Partials      545      551       +6     
Files with missing lines Coverage Δ
src/atomate2/lobster/files.py 91.66% <ø> (ø)

... and 44 files with indirect coverage changes

@esoteric-ephemera
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Hey @naik-aakash and @JaGeo is this ready to be merged? Not sure if there's also a bump in the lobsterpy dependence that's needed

@naik-aakash
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Hi @esoteric-ephemera , its not yet ready, I will try to add some tests files by end of this week then ping you once am done.

@esoteric-ephemera
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No rush at all! Trying to clear out older PRs / make sure they don't get stale

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2 participants