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Add DisplacementCapped Integrator to simulation #9

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merged 4 commits into from
Jun 2, 2023

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marjanalbooyeh
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@marjanalbooyeh marjanalbooyeh commented Jun 1, 2023

This PR adds hoomd.md.methods.DisplacementCapped integrator to the simulation class. This integrator is based on NVE and puts a cap on the max displacement (length) per timestep.

This integrator is mostly helpful when dealing with system with overlapping particles that commonly causes particle out of the box error. Using this integrator in the beginning helps with relaxing the system and overcoming the overlaps.

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codecov bot commented Jun 1, 2023

Codecov Report

Merging #9 (d35ae45) into main (ae1486b) will increase coverage by 0.11%.
The diff coverage is 100.00%.

❗ Current head d35ae45 differs from pull request most recent head 7290b42. Consider uploading reports for the commit 7290b42 to get more accurate results

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@@            Coverage Diff             @@
##             main       #9      +/-   ##
==========================================
+ Coverage   88.60%   88.72%   +0.11%     
==========================================
  Files          19       19              
  Lines        1044     1055      +11     
==========================================
+ Hits          925      936      +11     
  Misses        119      119              
Impacted Files Coverage Δ
hoomd_polymers/sim/simulation.py 91.69% <100.00%> (+0.22%) ⬆️
hoomd_polymers/tests/test_simulations.py 100.00% <100.00%> (ø)

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LGTM, left one comment to add more info to the doc strings. Thanks!

hoomd_polymers/sim/simulation.py Show resolved Hide resolved
@marjanalbooyeh marjanalbooyeh merged commit 0658f92 into main Jun 2, 2023
@chrisjonesBSU chrisjonesBSU deleted the add/displacementcap branch October 3, 2023 19:43
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2 participants