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This PR adds a function to set the coordinates of all atoms in the system, which will be wrapped by BioSimSpace.

  • 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 test for any new functionality in this pull request: [y]
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [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 requested a review from mb2055 October 17, 2025 13:27
@lohedges lohedges added enhancement New feature or request recursion Related to work with Recursion labels Oct 17, 2025
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Apologies for the large diff. It looks like these wrappers haven't been rebuilt for a while.

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I also realise that I've forgotten to add handling for perturbable molecules. Will add this before review.

@lohedges lohedges merged commit 134f8ae into devel Oct 22, 2025
@lohedges lohedges deleted the feature_set_coordinates branch October 22, 2025 14:17
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enhancement New feature or request recursion Related to work with Recursion

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