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Fix issues with multi-molecule REST2 selections - #467

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lohedges merged 5 commits into
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fix_somd2_197
Aug 27, 2026
Merged

Fix issues with multi-molecule REST2 selections#467
lohedges merged 5 commits into
develfrom
fix_somd2_197

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This PR closes OpenBioSim/somd2#197 by fixing issues with multi-molecule REST2 selections, where the masking logic failed due to to_list() not being available on the selector container. The PR also makes a few performance tweaks and hardens the REST2 unit tests to include all types of additive and narrowing selection semantics.

The PR also makes a small tweak to the previous PR, i.e. removing a kwarg from the generic .to() convert method.

  • 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 merged commit 4c75e04 into devel Aug 27, 2026
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lohedges deleted the fix_somd2_197 branch August 27, 2026 20:55
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Issues with selecting multiple residues with REST

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