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Add checks for partial charges #219

Merged
merged 2 commits into from
Aug 28, 2023
Merged

Add checks for partial charges #219

merged 2 commits into from
Aug 28, 2023

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IAlibay
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@IAlibay IAlibay commented Aug 16, 2023

The exact nature of how we warn / error might need some discussion here (including exactly what we tell folks), but it would be good to get this in soon. It's really easy for someone to blindingly pass a component with partial charges and not realise it'll impact the downstream Protocol.

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codecov bot commented Aug 16, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.06% 🎉

Comparison is base (db662e4) 99.06% compared to head (0966a4c) 99.12%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #219      +/-   ##
==========================================
+ Coverage   99.06%   99.12%   +0.06%     
==========================================
  Files          36       36              
  Lines        1810     1827      +17     
==========================================
+ Hits         1793     1811      +18     
+ Misses         17       16       -1     
Files Changed Coverage Δ
gufe/components/explicitmoleculecomponent.py 97.56% <100.00%> (+0.63%) ⬆️

... and 1 file with indirect coverage changes

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@richardjgowers richardjgowers merged commit ddd4ca4 into main Aug 28, 2023
6 checks passed
@richardjgowers richardjgowers deleted the warn-charges branch August 28, 2023 12:40
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2 participants