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Fix issue #179 #180

Merged
merged 2 commits into from
Mar 16, 2024
Merged

Fix issue #179 #180

merged 2 commits into from
Mar 16, 2024

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lohedges
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This PR closes #179 by using continue to skip atoms that aren't in the perturbation template, i.e. those atoms which don't change their charge, LJ, or ambertype properties between the reference and perturbed state.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

@chryswoods chryswoods merged commit d01df25 into devel Mar 16, 2024
@chryswoods chryswoods deleted the fix_179 branch March 16, 2024 14:17
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