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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Additional updates to ClassicalMD Schemas #984

Closed orionarcher closed 2 months ago

orionarcher commented 2 months ago

Contributor Checklist

Roughly finalized task documents for Atomate2 classical MD workflows.

codecov-commenter commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 77.35%. Comparing base (463c1a2) to head (b9eb651). Report is 4 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #984 +/- ## =========================================== - Coverage 90.02% 77.35% -12.68% =========================================== Files 138 75 -63 Lines 13228 4318 -8910 =========================================== - Hits 11908 3340 -8568 + Misses 1320 978 -342 ```

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orionarcher commented 2 months ago

Would appreciate a quick look from @munrojm or @tsmathis. Minor changes to bump atomate2 compatibility.

munrojm commented 2 months ago

No additional suggestions on my end. Happy to merge when you are ready.

orionarcher commented 2 months ago

Please do. I have another PR with builders coming soon but it'd be great to keep it smaller.