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Add storage-agnostic function to add bonds between particles #5047

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merged 2 commits into from
Mar 4, 2025

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RudolfWeeber
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@RudolfWeeber RudolfWeeber commented Feb 18, 2025

  • adds a function add_bond(bond_id, particle_ids)
  • use it (rather than storage-aware code) in method "add_bond" for the Particle Handle script interface
  • use it in the BindCenters collision detection scheme. Here, we check via a flag, that one-sided bond storage is used, because the current implementation doesn't guarantee that cross-mpi-rank pairs are handled on both involved ranks

@RudolfWeeber RudolfWeeber requested a review from jngrad February 25, 2025 16:27
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@jngrad once you are fine with the changes, we can merge this and the remaining occurences (in the other collision detection modes) can be done as a relatively easy task next coding day.

@jngrad jngrad changed the title storage-agnostic funrciont to add bonds betw particles Add storage-agnostic function to add bonds between particles Mar 4, 2025
jngrad
jngrad previously approved these changes Mar 4, 2025
@jngrad jngrad added Core automerge Merge with kodiak and removed automerge Merge with kodiak labels Mar 4, 2025
This reverts commit 7db9380.
Branch protection rules require extra Docker flags.
@jngrad jngrad added the automerge Merge with kodiak label Mar 4, 2025
@kodiakhq kodiakhq bot merged commit 91fcdfb into espressomd:python Mar 4, 2025
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