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Add AshGC to Molecule.assign_partial_charges docstring - #2185

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j-wags merged 4 commits into
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nagl-charges-molecule-api
Aug 12, 2026
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Add AshGC to Molecule.assign_partial_charges docstring#2185
j-wags merged 4 commits into
mainfrom
nagl-charges-molecule-api

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@mattwthompson

@mattwthompson mattwthompson commented May 19, 2026

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Closes #2176

  • Tag issue being addressed
  • Add tests
  • Update docstrings/documentation, if applicable
    • Add AshGC as a supported charge method in docstring
    • Link to NAGLToolkitWrapper
    • Link to <NAGLCharges> definition
    • Add example
  • Lint codebase
  • Update changelog

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codecov Bot commented Jun 15, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 94.08%. Comparing base (01308a5) to head (76757ac).

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

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mattwthompson marked this pull request as ready for review June 16, 2026 14:32
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mattwthompson requested a review from j-wags as a code owner June 16, 2026 14:32

@j-wags j-wags left a comment

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LGTM, I'm also going to make this PR be the 0.19.0 release prep, so I'll be the one to merge.

@j-wags
j-wags merged commit 3673715 into main Aug 12, 2026
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@j-wags
j-wags deleted the nagl-charges-molecule-api branch August 12, 2026 19:18
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Include AshGC in assign_partial_charges docs

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