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Write charge in elementary charge unit (XML writer) #794

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merged 14 commits into from
Jan 16, 2024

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daico007
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Currently, the XML writer will write out coulomb charge by default. This is partially due to the missing u.Unit("elementary_charge") in the unit default registry (see #792 for related issue). This PR will change the default to write out in elementary_charge, by using the custom registry GMSOUnitRegistry to store the charge unit and write them out to ff xml.

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codecov bot commented Jan 11, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c99799a) 92.37% compared to head (f802a41) 92.35%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #794      +/-   ##
==========================================
- Coverage   92.37%   92.35%   -0.03%     
==========================================
  Files          66       66              
  Lines        6861     6864       +3     
==========================================
+ Hits         6338     6339       +1     
- Misses        523      525       +2     

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@CalCraven CalCraven left a comment

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Looks like all good changes to me! One minor suggestion with calling the unit registry

gmso/core/atom_type.py Outdated Show resolved Hide resolved
Co-authored-by: CalCraven <54594941+CalCraven@users.noreply.github.com>
@daico007 daico007 merged commit 6c7fbcd into mosdef-hub:main Jan 16, 2024
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2 participants