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Add example for challenging SCF convergence #173

Merged
merged 2 commits into from
Sep 24, 2024
Merged

Add example for challenging SCF convergence #173

merged 2 commits into from
Sep 24, 2024

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marvinfriede
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@marvinfriede marvinfriede linked an issue Sep 24, 2024 that may be closed by this pull request
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codecov bot commented Sep 24, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.72%. Comparing base (9c4af05) to head (44053a7).
Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #173   +/-   ##
=======================================
  Coverage   82.72%   82.72%           
=======================================
  Files         195      195           
  Lines        9717     9717           
  Branches     1473     1473           
=======================================
  Hits         8038     8038           
  Misses       1328     1328           
  Partials      351      351           
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lgtm

@marvinfriede marvinfriede merged commit a1e87b0 into main Sep 24, 2024
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@marvinfriede marvinfriede deleted the issue-123 branch September 24, 2024 21:23
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Successfully merging this pull request may close these issues.

Cr mismatch fortran xtb -- pytorch xtb
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