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Make protein-ligand example charge-neutral #1175

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merged 2 commits into from
Mar 5, 2025

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mattwthompson
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Description

Resolves #1136

Checklist

  • Make final system in protein-ligand example charge-neutral
  • Add tests
  • Lint
  • Update docstrings

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codecov bot commented Feb 28, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.38%. Comparing base (07c8611) to head (2dd3dc1).
Report is 7 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1175   +/-   ##
=======================================
  Coverage   93.38%   93.38%           
=======================================
  Files          70       70           
  Lines        6036     6036           
=======================================
  Hits         5637     5637           
  Misses        399      399           

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@mattwthompson mattwthompson marked this pull request as ready for review February 28, 2025 18:38
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@Yoshanuikabundi Yoshanuikabundi left a comment

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Looks great! I have a single suggestion to improve clarity but this is good to go.

Co-authored-by: Josh A. Mitchell <yoshanuikabundi@gmail.com>
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Thank you!

@mattwthompson mattwthompson merged commit 1fc2a0b into main Mar 5, 2025
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Successfully merging this pull request may close these issues.

Protein-ligand example has non-zero charge
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