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Fix issue #437#436

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lohedges merged 1 commit intodevelfrom
fix_515
Apr 21, 2026
Merged

Fix issue #437#436
lohedges merged 1 commit intodevelfrom
fix_515

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@lohedges lohedges commented Apr 21, 2026

This PR closes #437 by reassigning the end-state mass and element properties in sire.morph.create_from_pertfile based on inference using the end-state ambertype properties. This is needed in order to reverse the mass and element adjustments that are made on pert file writing, allowing for correct application of HMR by somd2. Without this, HMR is both incorrect (since masses are already non-standard) and asymmetric when perturbing hydrogens are present.

  • 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 bug Something isn't working cresset related to work with cresset labels Apr 21, 2026
@lohedges lohedges changed the title Fix issue #515 Fix issue #437 Apr 21, 2026
@lohedges lohedges merged commit 728757e into devel Apr 21, 2026
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@lohedges lohedges deleted the fix_515 branch April 21, 2026 12:29
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[BUG] create_from_pertfile assigns incorrect lambda=1 element for perturbing atoms

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