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This PR adds a new internal ReplicaSystem class to aid rapid setup and tear-down of replica exchange simulations. This works by storing a single system for the shared topology and a trajectory iterator for the coordinates of each replica. With this approach it is possible to use the native parallelism of the Sire trajectory interface to rapidly read and write frames for each replica. The design also allows for large data compression when passing information between stages of a replica exchange workflow. Instead of passing multiple stream files (one for each replica) the user can now pass a single stream file and trajectory.

  • 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 permission to release this code under the GPL3 license: [y]

@lohedges lohedges added enhancement New feature or request recursion Related to work with Recursion labels Nov 21, 2025
@lohedges lohedges temporarily deployed to biosimspace-build November 21, 2025 13:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 21, 2025 13:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 21, 2025 13:15 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build November 21, 2025 13:15 — with GitHub Actions Inactive
@lohedges lohedges merged commit b1e255e into devel Nov 21, 2025
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@lohedges lohedges deleted the feature_replica_system branch November 21, 2025 14:07
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enhancement New feature or request recursion Related to work with Recursion

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2 participants