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Remove Wang-Landau Reaction Ensemble algorithm #4288

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merged 4 commits into from
Jul 1, 2021

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@jngrad jngrad commented Jun 28, 2021

The current Wang-Landau Reaction Ensemble (WLRE) implementation is tightly coupled to the other reaction methods in the C++ core. This accidental complexity slows down the development and improvement of the other reaction methods. Rewriting the WLRE method to improve modularity would be a significant project for the core team. This reaction method is not actively used by the community, and a recent call on the ESPResSo mailing list did not receive any response against the removal of the method:
https://lists.nongnu.org/archive/html/espressomd-users/2021-06/msg00001.html

Partial fix for #4251 (removing WLRE hooks)
Closes #4156

Description of changes:

  • Remove the unused WLRE method. It is not actively maintained and not fully tested (86% code coverage).
  • Fix undefined behavior in ReactionAlgorithm (member particle_inside_exclusion_radius_touched was uninitialized).
  • Write additional unit tests.

@jngrad jngrad added this to the Espresso 4.2 milestone Jun 28, 2021
@jngrad jngrad marked this pull request as draft June 28, 2021 17:12
@jngrad jngrad marked this pull request as ready for review June 28, 2021 19:23
@jngrad jngrad requested a review from reinaual June 29, 2021 08:07
@jngrad jngrad added the automerge Merge with kodiak label Jul 1, 2021
@kodiakhq kodiakhq bot merged commit 1421156 into espressomd:python Jul 1, 2021
@jngrad jngrad deleted the remove-wlre branch July 1, 2021 11:55
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Let reaction ensemble use observables/accumulators
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