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Turn off the infer_residues when converting to pmd #1134

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merged 4 commits into from
Jul 7, 2023

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daico007
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@daico007 daico007 commented Jul 5, 2023

PR Summary:

Since the method used to pull residues in our parmed conversion is not yet optimized, I think it makes more sense to have that off right now, since it may cause significant slow down for larger system. May fix this #1133.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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codecov bot commented Jul 5, 2023

Codecov Report

Patch and project coverage have no change.

Comparison is base (0f7c070) 87.11% compared to head (f814ef0) 87.11%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1134   +/-   ##
=======================================
  Coverage   87.11%   87.11%           
=======================================
  Files          62       62           
  Lines        6451     6451           
=======================================
  Hits         5620     5620           
  Misses        831      831           
Impacted Files Coverage Δ
mbuild/conversion.py 89.40% <ø> (ø)

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@CalCraven CalCraven left a comment

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I think this makes sense.

@daico007 daico007 merged commit 54a6241 into mosdef-hub:main Jul 7, 2023
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2 participants