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Add ring-breaking/making info during merge and add support for adding ions to an existing system#518

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lohedges merged 6 commits into
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feature_ring_break_softcore
May 13, 2026
Merged

Add ring-breaking/making info during merge and add support for adding ions to an existing system#518
lohedges merged 6 commits into
develfrom
feature_ring_break_softcore

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This PR flags atoms involved in ring-making/breaking bonds during the merge process as a molecule property, allowing them to be processed by downstream tools, e.g. adding soft-core forces in the Sire-OpenMM conversion layer.

The PR also adds support for adding ions to an existing system, i.e. not just during solvation. This also standardises and improves the ion concentration calculation used internally within the solvate function.

  • 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/n]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the enhancement New feature or request label May 12, 2026
@lohedges lohedges temporarily deployed to biosimspace-build May 12, 2026 15:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build May 12, 2026 15:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build May 12, 2026 15:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build May 12, 2026 15:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build May 12, 2026 15:15 — with GitHub Actions Inactive
@lohedges lohedges merged commit 769a957 into devel May 13, 2026
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@lohedges lohedges deleted the feature_ring_break_softcore branch May 13, 2026 10:04
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