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Merge pull request #3858 from jtclemm/new-computes

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Adding tools to identify rattlers and measure nonaffine displacement
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Axel Kohlmeyer
2023-12-06 02:51:21 -05:00
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parent c092de9bc3 c22d6a9e4e
commit 30051ec260
14 changed files with 1415 additions and 6 deletions
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doc/src/compute.rst
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@ -279,6 +279,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`property/grid <compute_property_grid>` - convert per-grid attributes to per-grid vectors/arrays
* :doc:`property/local <compute_property_local>` - convert local attributes to local vectors/arrays
* :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
* :doc:`rattlers/atom <compute_rattlers_atom>` - identify under-coordinated rattler atoms
* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
* :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
* :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk