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Fix issue #487 - #488

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lohedges merged 31 commits into
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fix_487
Sep 24, 2026
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lohedges merged 31 commits into
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fix_487

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Regenerating the SireOpenMM Python wrappers left out the link between the QM engines and Sire's core Property class. Up to now we've patched some of the wrappers by hand after each regeneration, and a full rebuild could quietly undo that. This PR fixes the regeneration scripts so the link is always kept, and it corrects the wrappers that were already missing it, including the lambda lever and perturbable molecule classes. A new test checks that these objects can be stored and retrieved as properties, which is how Sire passes the QM engine around.

Closes #487.

  • 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 23, 2026
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lohedges merged commit c824c3f into devel Sep 24, 2026
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lohedges deleted the fix_487 branch September 24, 2026 19:49

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sire-build — 248ad004 Deployed Sep 24, 2026 by lohedges via build (3.12, windows) #443
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[BUG] SireOpenMM wrapper generation drops SireBase::Property base class

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