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Improve resilience to precision loss - #5109

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kodiakhq[bot] merged 3 commits into
espressomd:pythonfrom
jngrad:precision
Jul 9, 2025
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Improve resilience to precision loss#5109
kodiakhq[bot] merged 3 commits into
espressomd:pythonfrom
jngrad:precision

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@jngrad

@jngrad jngrad commented Jul 8, 2025

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Fixes #5108

Description of changes:

  • properly fold coordinates in the histogram and RDF classes to avoid off-by-one errors
  • adjust test tolerances to better reflect recent changes to waLBerla and heFFTe algorithms

@jngrad
jngrad force-pushed the precision branch 2 times, most recently from 24ebd64 to a7d55cb Compare July 8, 2025 18:23
@jngrad

jngrad commented Jul 8, 2025

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The waLBerla bridge is now tested on ARM. That wasn't possible before due to a long-standing round-off bug in the histogram class (logfile 45562052553) that use to trigger a write past-the-end in LB profile observables.

@jngrad jngrad added the BugFix label Jul 8, 2025
@jngrad jngrad added this to the ESPResSo 5.0 milestone Jul 8, 2025
@jngrad
jngrad marked this pull request as ready for review July 8, 2025 19:08
@jngrad
jngrad requested a review from reinaual July 8, 2025 19:08
Comment thread src/utils/include/utils/Histogram.hpp
Comment thread src/utils/include/utils/Histogram.hpp Outdated
@jngrad
jngrad force-pushed the precision branch 2 times, most recently from 34b2bec to 5d9b5ba Compare July 9, 2025 12:42
Comment thread src/utils/include/utils/Histogram.hpp Outdated
Co-authored-by: Alexander Reinauer <areinauer@icp.uni-stuttgart.de>
Comment thread src/utils/include/utils/Histogram.hpp
@jngrad jngrad added the automerge Merge with kodiak label Jul 9, 2025
@kodiakhq
kodiakhq Bot merged commit 91f2780 into espressomd:python Jul 9, 2025
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@jngrad
jngrad deleted the precision branch July 9, 2025 14:05
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LB tests tolerances are too strict

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