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Speedup to_parmed conversion #768

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merged 1 commit into from
Sep 21, 2023

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daico007
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Address #766. A few minor changes that help speed up the to_parmed conversion.

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codecov bot commented Sep 21, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.01% ⚠️

Comparison is base (24a6101) 91.89% compared to head (d1d78ab) 91.88%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #768      +/-   ##
==========================================
- Coverage   91.89%   91.88%   -0.01%     
==========================================
  Files          66       66              
  Lines        6733     6732       -1     
==========================================
- Hits         6187     6186       -1     
  Misses        546      546              
Files Changed Coverage Δ
gmso/external/convert_parmed.py 95.09% <100.00%> (-0.02%) ⬇️

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@CalCraven CalCraven left a comment

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LGMT if this offers enough speedup! Do we want to do the same for connectiontypes, or is it not impacting things as much?

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all the connection types are actually using a different filter (pfilter = PotentialFilters.UNIQUE_PARAMETERS), so that might have already been included.

@daico007 daico007 merged commit a96887c into mosdef-hub:main Sep 21, 2023
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2 participants