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Only convert to end state if this isn't a FreeEnergy protocol. #257

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merged 1 commit into from
Mar 20, 2024

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@lohedges lohedges commented Mar 8, 2024

This PR closes #256 by checking for a FreeEnergy protocol before extracting an end state prior to writing the modified topology file when position restraints are used.

  • 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 bug Something isn't working exscientia Related to work with Exscientia labels Mar 8, 2024
@lohedges lohedges requested a review from chryswoods March 8, 2024 12:30
@lohedges lohedges temporarily deployed to biosimspace-build March 8, 2024 12:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build March 8, 2024 12:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build March 8, 2024 12:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build March 8, 2024 12:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build March 8, 2024 12:30 — with GitHub Actions Inactive
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👍

@lohedges lohedges merged commit 9a0e253 into devel Mar 20, 2024
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@lohedges lohedges deleted the fix_256 branch March 20, 2024 08:39
lohedges added a commit that referenced this pull request Mar 20, 2024
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[BUG] GROMACS hybrid topology file is lost when protocol used position restraints
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