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Add the Multi-particle move flags for GEMC-NVT and GEMC-NPT. #83

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merged 4 commits into from
Nov 28, 2023

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@bc118 bc118 commented Nov 23, 2023

  • MulitParticle Brownian was added.
  • Added the GOMC MultiParticle and MulitParticleBrownian move flags for GEMC-NVT and GEMC-NPT.

This adds the new GOMC MultiParticleLiquid (default=True) and MultiParticleGas (default=False) flags used in the GEMC options (GEMC-NVT and GEMC-NPT) for GOMC to MoSDeF-GOMC conf file writer. It errors if entered for any other Ensemble (NVT, NPT, or GCMC).

Note: these are only printed if (if this is not correct, let me know:

  • MultiParticleFreq > 0 or MulitParticleBrownianFreq > 0 and self.ensemble_type in [ "GEMC_NPT", "GEMC_NVT"]

This can be merged after the GOMC PR (GOMC-WSU/GOMC#520) in merged, which adds these features.

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codecov bot commented Nov 23, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c149258) 90.83% compared to head (22e9b0d) 90.87%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #83      +/-   ##
==========================================
+ Coverage   90.83%   90.87%   +0.03%     
==========================================
  Files          10       10              
  Lines        6799     6828      +29     
==========================================
+ Hits         6176     6205      +29     
  Misses        623      623              

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bc118 commented Nov 23, 2023

MultiParticleBrownianFreq is not included in MoSDeF-GOMC. Is it done? If so, is there examples? How many options are with it...? What are the allowed combinations?

@bc118 bc118 merged commit 5a407c3 into GOMC-WSU:main Nov 28, 2023
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