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Make options for splitting conformers and equivalencing Hs available to the user #85

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merged 5 commits into from
Mar 22, 2022

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lilyminium
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Description

Fixes #

Changes made

  • Add new options to ChargeConstraintOptions: split_conformers=False, constrain_methyl_hydrogens_between_conformers=False

Checklist

  • Tagged issue being addressed
  • Tests
  • Documentation
  • Changelog

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codecov bot commented Mar 22, 2022

Codecov Report

Merging #85 (2b20932) into master (37ea236) will increase coverage by 0.35%.
The diff coverage is 96.42%.

@lilyminium lilyminium merged commit 86c1ebf into master Mar 22, 2022
@lilyminium lilyminium deleted the move-restraints branch March 22, 2022 11:45
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