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maintainer: Removed metadynamics #3563

Merged
merged 2 commits into from
Mar 3, 2020
Merged

maintainer: Removed metadynamics #3563

merged 2 commits into from
Mar 3, 2020

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fweik
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@fweik fweik commented Mar 3, 2020

Closes #1142.

Description of changes:

  • Removed metadynamics feature

This can be better done from the front end and very similar functionality
is implemented in the reaction ensemble. Also undocumented and unused
since years because it does not have an interface.

@fweik fweik added the Core label Mar 3, 2020
@fweik fweik requested a review from jngrad March 3, 2020 19:32
@jonaslandsgesell
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jonaslandsgesell commented Mar 3, 2020

Hi Flo,

very similar functionality is implemented in the reaction ensemble

This is true in the sense of this paper from Christoph Junghans und Danny Perez: https://pubs.acs.org/doi/10.1021/ct500077d

The Wang-Landau algorithm is so to say the Metadynamics of Monte-Carlo methods.

Regarding the MD-Metadynamics implementation I don't know how well it was tested, so it seems fine to remove it.

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codecov bot commented Mar 3, 2020

Codecov Report

Merging #3563 into python will increase coverage by 0%.
The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           python   #3563   +/-   ##
======================================
  Coverage      87%     88%           
======================================
  Files         525     524    -1     
  Lines       23614   23564   -50     
======================================
+ Hits        20726   20765   +39     
+ Misses       2888    2799   -89     
Impacted Files Coverage Δ
src/core/nonbonded_interactions/gay_berne.hpp 97% <0%> (-2%) ⬇️
src/core/grid.hpp 100% <0%> (ø) ⬆️
src/core/nonbonded_interactions/gay_berne.cpp 100% <0%> (ø) ⬆️
src/core/particle_data.cpp 96% <0%> (+<1%) ⬆️
src/core/grid_based_algorithms/lb.cpp 96% <0%> (+<1%) ⬆️
...re/bonded_interactions/bonded_interaction_data.cpp 91% <0%> (+2%) ⬆️
src/core/electrostatics_magnetostatics/dipole.cpp 63% <0%> (+5%) ⬆️
...rc/core/electrostatics_magnetostatics/scafacos.cpp 70% <0%> (+5%) ⬆️
src/core/global.cpp 83% <0%> (+7%) ⬆️

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@jngrad
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jngrad commented Mar 3, 2020

Regarding the MD-Metadynamics implementation I don't know how well it was tested

It has no test.

@fweik fweik added the automerge Merge with kodiak label Mar 3, 2020
@jngrad jngrad added this to the Espresso 4.2 milestone Mar 3, 2020
@kodiakhq kodiakhq bot merged commit 5079716 into espressomd:python Mar 3, 2020
@fweik fweik deleted the meta branch August 27, 2020 10:22
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Decide fate of Metadynamics
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