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Add initial v-site support #57

Merged
merged 2 commits into from
Sep 14, 2023
Merged

Add initial v-site support #57

merged 2 commits into from
Sep 14, 2023

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SimonBoothroyd
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Description

This PR adds support for virtual sites, and re-works how parameters are applied to support change increments.

Status

  • Ready to go

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codecov bot commented Sep 14, 2023

Codecov Report

Merging #57 (ef2a25d) into main (9d56166) will increase coverage by 1.85%.
The diff coverage is 99.12%.

@@            Coverage Diff             @@
##             main      #57      +/-   ##
==========================================
+ Coverage   96.70%   98.55%   +1.85%     
==========================================
  Files           9       11       +2     
  Lines         334      485     +151     
==========================================
+ Hits          323      478     +155     
+ Misses         11        7       -4     
Flag Coverage Δ
unittests 98.55% <99.12%> (+1.85%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Changed Coverage Δ
smirnoffee/ff/__init__.py 100.00% <ø> (ø)
smirnoffee/potentials/_potentials.py 94.44% <90.00%> (+0.32%) ⬆️
smirnoffee/ff/_ff.py 98.84% <98.63%> (+8.84%) ⬆️
smirnoffee/ff/nonbonded.py 100.00% <100.00%> (ø)
smirnoffee/ff/valence.py 100.00% <100.00%> (ø)
smirnoffee/potentials/__init__.py 100.00% <100.00%> (ø)
smirnoffee/potentials/nonbonded.py 100.00% <100.00%> (+4.16%) ⬆️
smirnoffee/potentials/valence.py 88.88% <100.00%> (ø)
smirnoffee/utils.py 100.00% <100.00%> (ø)

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@SimonBoothroyd SimonBoothroyd merged commit e3fa333 into main Sep 14, 2023
@SimonBoothroyd SimonBoothroyd deleted the vsite-support branch September 14, 2023 22:18
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