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Particle properties script interface #4629

Merged
merged 1 commit into from
Feb 3, 2023
Merged

Particle properties script interface #4629

merged 1 commit into from
Feb 3, 2023

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pkreissl
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@pkreissl pkreissl commented Dec 14, 2022 •
edited by jngrad
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Fixes #4616

Description of changes:

  • replace most of the particle property setters MPI callbacks by fully MPI-parallel code
    • a few MPI callbacks remain for properties that are relevant to reaction methods (position, velocity, type, charge), but these will be removed in the near future by Prototype reaction method in Python #4617
    • some code duplication was introduced in particle_node.cpp and will be removed in the future, when the particle management will become more parallel (i.e. no more particle cache, id tracking and type tracking)
  • remove 300 lines of C++ code
  • deprecate system.auto_exclusions(n) in favor of system.part.auto_exclusions(distance=n)

@pkreissl pkreissl force-pushed the particle_properties_script_interface branch 2 times, most recently from 9d144d6 to 1baa2db Compare December 14, 2022 12:38
@jngrad jngrad self-assigned this Jan 9, 2023
@jngrad jngrad mentioned this pull request Jan 10, 2023
Merged
jngrad added a commit that referenced this pull request Jan 12, 2023
@jngrad
Update type map when clearing the particle list (#4648)
e68047d 
Fixes #4644
Fixes #4645
Pre-requisite to #4629

Description of changes:
- bugfix: the type map is now properly updated when clearing particles
- add missing feature guards in the testsuite
- add subtests to provide more context when a test fails
@jngrad jngrad force-pushed the particle_properties_script_interface branch 3 times, most recently from 22b9c60 to 680f047 Compare January 25, 2023 21:09
@jngrad jngrad force-pushed the particle_properties_script_interface branch from 680f047 to 5d7087e Compare January 25, 2023 22:31
@jngrad jngrad changed the title WIP: Particle properties script interface Particle properties script interface Jan 25, 2023
@jngrad jngrad marked this pull request as ready for review January 25, 2023 23:20
@jngrad jngrad requested review from reinaual and removed request for christophlohrmann January 26, 2023 16:16
@jngrad jngrad added the automerge Merge with kodiak label Feb 3, 2023
@kodiakhq kodiakhq bot merged commit 6d08b88 into espressomd:python Feb 3, 2023
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@reinaual reinaual reinaual approved these changes

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@jngrad jngrad

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Set/get particle properties via the script interface
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@pkreissl @reinaual @jngrad