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Fix issue #339 #342

Merged
merged 1 commit into from
Sep 25, 2024
Merged

Fix issue #339 #342

merged 1 commit into from
Sep 25, 2024

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mb2055
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@mb2055 mb2055 commented Sep 25, 2024 •
edited by lohedges
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This PR closes #339. Adjusts GROMACS restraint file to include restraints in both states A and B.

  • 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 test for any new functionality in this pull request: [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@mb2055 mb2055 temporarily deployed to biosimspace-build September 25, 2024 10:24 — with GitHub Actions Inactive
@mb2055 mb2055 temporarily deployed to biosimspace-build September 25, 2024 10:24 — with GitHub Actions Inactive
@mb2055 mb2055 temporarily deployed to biosimspace-build September 25, 2024 10:24 — with GitHub Actions Inactive
@mb2055 mb2055 temporarily deployed to biosimspace-build September 25, 2024 10:24 — with GitHub Actions Inactive
@mb2055 mb2055 temporarily deployed to biosimspace-build September 25, 2024 10:24 — with GitHub Actions Inactive
@mb2055 mb2055 requested a review from lohedges September 25, 2024 10:24
@lohedges lohedges added the bug Something isn't working label Sep 25, 2024
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lohedges approved these changes Sep 25, 2024
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Thanks for this. Once the CI completes I'll merge everything into one branch, then merge into devel.

@lohedges lohedges merged commit 71927d1 into devel Sep 25, 2024
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@lohedges lohedges deleted the fix_339 branch September 25, 2024 11:18
lohedges added a commit that referenced this pull request Sep 25, 2024
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Backport fix from PR #342. [ci skip]
c135b61
@lohedges lohedges mentioned this pull request Sep 25, 2024
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lohedges added a commit that referenced this pull request Sep 25, 2024
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Merge pull request #343 from OpenBioSim/backport_341_342
71f86d7 
Backport fixes from #341 and #342
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@lohedges lohedges lohedges approved these changes

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Successfully merging this pull request may close these issues.

[BUG] Gromacs FreeEnergyMinimisation and FreeEnergyEquilibration failing when using restraint
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