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Add support for computing trajectory RMSDs using Sire #152

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merged 8 commits into from Aug 8, 2023

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lohedges
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@lohedges lohedges commented Aug 7, 2023

This PR exposes the new Sire trajectory alignment and RMSD functionality, making the Sire trajectory backend fully compatible with the existing MDAnalysis and MDTraj interfaces.

This PR requires OpenBioSim/sire#97. I'll cancel the CI and re-trigger once that PR has been merged.

  • 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] (Already documented via existing API and website docs.)
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

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Looks great - I've just merged feature_align into devel. It will take some time to build...

@lohedges lohedges temporarily deployed to biosimspace-build August 8, 2023 12:58 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build August 8, 2023 12:58 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build August 8, 2023 12:58 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build August 8, 2023 12:58 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build August 8, 2023 12:58 — with GitHub Actions Inactive
@lohedges lohedges merged commit 40db118 into devel Aug 8, 2023
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@lohedges lohedges deleted the feature_sire_trajectory_rmsd branch August 8, 2023 15:21
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2 participants