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Fix issue #475 - #476

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lohedges merged 1 commit into
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fix_475
Sep 4, 2026
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Fix issue #475#476
lohedges merged 1 commit into
develfrom
fix_475

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@lohedges lohedges commented Sep 4, 2026

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This PR closes #475 by fixing a data race in AmberParams::validateAndFix() that segfaulted OpenMM setup when zero-k torsion dihedrals had been removed by the SireIO::GroTop parser on read and were reconstructed for 1-4 terms when setting up an OpenMM system.

  • 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]

@lohedges lohedges added the bug Something isn't working label Sep 4, 2026
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lohedges merged commit a51ecdd into devel Sep 4, 2026
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lohedges deleted the fix_475 branch September 4, 2026 18:26
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[BUG] Data race in AmberParams::validateAndFix() segfaults OpenMM setup for GROMACS-loaded proteins

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