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modified to_mbuild function to improve performance #723

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merged 2 commits into from
May 5, 2023

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chrisiacovella
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This adds speed improvements to the to_mbuild function, whereby the code now passes lists of Compounds to the add function.

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codecov bot commented May 5, 2023

Codecov Report

Patch coverage: 70.00% and project coverage change: -0.05 ⚠️

Comparison is base (5b69180) 92.07% compared to head (99753ec) 92.02%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #723      +/-   ##
==========================================
- Coverage   92.07%   92.02%   -0.05%     
==========================================
  Files          66       66              
  Lines        6343     6348       +5     
==========================================
+ Hits         5840     5842       +2     
- Misses        503      506       +3     
Impacted Files Coverage Δ
gmso/external/convert_mbuild.py 93.63% <70.00%> (-1.11%) ⬇️

... and 1 file with indirect coverage changes

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@chrisiacovella chrisiacovella requested a review from daico007 May 5, 2023 15:29
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LGTM!

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daico007 commented May 5, 2023

Note: this change probably will only come into effect when we have a new release of mbuild (to include this change mosdef-hub/mbuild#1107)

@daico007 daico007 merged commit 1be3167 into mosdef-hub:main May 5, 2023
@chrisiacovella chrisiacovella requested a review from CalCraven May 6, 2023 02:34
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2 participants