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Fix issues with cluster analysis and chain analysis #4698

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merged 6 commits into from
Mar 29, 2023

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@jngrad jngrad commented Mar 29, 2023

Fixes #4689

Description of changes:

  • disable cluster analysis methods when Lees-Edwards boundary conditions are used
  • document caveats from chain analysis methods
  • cleanup doxygen and comment blocks

@jngrad jngrad marked this pull request as ready for review March 29, 2023 12:51
@jngrad jngrad added this to the Espresso 4.2.1 milestone Mar 29, 2023
@jngrad jngrad requested a review from reinaual March 29, 2023 12:51
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jngrad commented Mar 29, 2023

@RudolfWeeber @reinaual @pkreissl @bindgens1
This PR disables cluster analysis methods when LEbc are active.
The faulty behavior can be reproduced with the MWE in #4699.

reinaual
reinaual previously approved these changes Mar 29, 2023
doc/sphinx/analysis.rst Outdated Show resolved Hide resolved
@jngrad jngrad added the automerge Merge with kodiak label Mar 29, 2023
@kodiakhq kodiakhq bot merged commit b57dfd9 into espressomd:python Mar 29, 2023
@jngrad jngrad deleted the fix-4689 branch March 29, 2023 14:55
jngrad pushed a commit to jngrad/espresso that referenced this pull request Mar 29, 2023
Fixes espressomd#4689

Description of changes:
- disable cluster analysis methods when Lees-Edwards boundary conditions are used
- document caveats from chain analysis methods
- cleanup doxygen and comment blocks
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bug: analysis.calc_rg and analysis.calc_re break when particles are in different periodic images
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