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Fix issue #196 #197

Merged
merged 5 commits into from
Nov 8, 2023
Merged

Fix issue #196 #197

merged 5 commits into from
Nov 8, 2023

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lohedges
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@lohedges lohedges commented Nov 7, 2023

This pull request closes #196 by checking for perturbable and non-perturbable velocity properties and making sure that we don't double count. I've also added a test relevant to OpenBioSim/sire#123.

  • 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 permission to release this code under the GPL3 license: [y]

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@chryswoods

@lohedges lohedges added the bug Something isn't working label Nov 7, 2023
@lohedges lohedges requested a review from chryswoods November 7, 2023 12:54
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lohedges commented Nov 7, 2023

Note that test failures are expected until the Sire PR is merged.

chryswoods
chryswoods previously approved these changes Nov 7, 2023
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Looks good - thanks for adding a good test

@lohedges lohedges temporarily deployed to biosimspace-build November 8, 2023 09:03 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 8, 2023 09:03 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 8, 2023 09:03 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 8, 2023 09:03 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 8, 2023 09:03 — with GitHub Actions Inactive
@lohedges lohedges merged commit 7b77a26 into devel Nov 8, 2023
@lohedges lohedges deleted the fix_196 branch November 8, 2023 10:05
lohedges added a commit that referenced this pull request Nov 8, 2023
lohedges added a commit that referenced this pull request Nov 13, 2023
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[BUG] Velocity removal check is invalid if molecule has perturbable and non-perturbable properties
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