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MPI maintenance #4383

Merged
merged 8 commits into from
Oct 30, 2021
Merged

MPI maintenance #4383

merged 8 commits into from
Oct 30, 2021

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jngrad
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@jngrad jngrad commented Oct 29, 2021

Description of changes:

  • remove 10 superfluous MPI callbacks (100 lines of code)
  • remove relics from the original MPI infrastructure where callbacks could only have two int as arguments
  • make MPI callback names more consistent and cleanup the MpiCallbacks doxygen documentation
  • separation of concerns: make bonded interactions almost completely independent of non-bonded interactions
    • only exception: the Thole interaction
  • bugfixes:
    • electrostatic/magnetostatic sanity checks error codes were not handled in on_integration_start()
    • the cellsystem used to ignore runtime error warnings when a dihedral bond was added in such a way that the maximal bonded interaction range would become larger than the box size

jngrad added 7 commits October 28, 2021 20:46
@jngrad
core: Remove legacy MPI framework
20ed245 
MPI callbacks can take any number of arguments.
@jngrad
core: Use consistent MPI terminology
58f6175
@jngrad
core: Remove superfluous MPI callbacks
d5f7f77
@jngrad
core: Cleanup MpiCallbacks and check exceptions
0cedfed
@jngrad
core: Fix events signaling cascade
d970fa4 
Bond information was not propagated to the cellsystem, which relies
on bonded interaction cutoffs to determine the interaction range.
The min_num_cells sanity check was not handled for dihedrals. The
electrostatic/magnetostatic sanity checks error code was not handled.
@jngrad
core: Decouple bonded from non-bonded interactions
0915ef9 
For better separation of concerns, move the bonded interactions
utility functions out of the non-bonded interactions module.
@jngrad
python: Implement del operator for bonds
4033874
@jngrad jngrad added this to the Espresso 4.2 milestone Oct 29, 2021
@jngrad jngrad marked this pull request as ready for review October 29, 2021 13:18
@jngrad jngrad requested a review from reinaual October 29, 2021 13:18
@jngrad jngrad added the automerge Merge with kodiak label Oct 30, 2021
@kodiakhq kodiakhq bot merged commit 5bab6bd into espressomd:python Oct 30, 2021
@jngrad jngrad deleted the mpi_maintenance branch March 16, 2022 16:11
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@reinaual reinaual reinaual approved these changes

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