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Computing the eigenvalues of the gyration tensor and shape parameters… #1739
… per chunk
It is an extension of the gyration/shape compute to treat chunks of particles instead of a single group of particles
It is not related to any open issue .
Evangelos Voyiatzis at Royal DSM (email@example.com)
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
It does not break backward compatibility
The code is based on the related "compute gyration/chunk" and "compute gyration/shape" commands. The validation step has been a comparison of the results with the computation of the eigenvalues and shape parameters with an external script. In all test cases, the gyration tensor has been computed with the compute gyration/chunk command.
Post Submission Checklist
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@evoyiatzis for some reason I can't push into this branch or create a PR into your branch (your fork doesn't even show up as an option for me). Since I've done this already a few times, there must be something blocking me from your side. Axel doesn't have this issue. Did you add him explicitly as "collaborator"? Or can you just add the checkmark to this PR ("Allow edits from maintainers")? I pushed the changes into my own fork for now... https://github.com/rbberger/lammps/tree/shape_chunk