Skip to content

Conversation

@naik-aakash
Copy link
Contributor

@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
@codecov
Copy link

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
Copy link
Collaborator

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
Copy link
Contributor Author

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
Copy link
Collaborator

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

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

2 participants