cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding

GNU General Public License v3.0

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Fix handling of United Atom systems #89

Closed chrisjonesBSU closed 2 years ago

chrisjonesBSU commented 2 years ago

This PR handles adding the mass and charges of hydrogens to the heavy atoms they are bonded to when generating united atom systems.

codecov[bot] commented 2 years ago

Codecov Report

Merging #89 (8ff21ef) into master (5b8038e) will increase coverage by 0.25%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #89      +/-   ##
==========================================
+ Coverage   91.60%   91.86%   +0.25%     
==========================================
  Files           7        7              
  Lines         727      750      +23     
==========================================
+ Hits          666      689      +23     
  Misses         61       61

Impacted Files	Coverage Δ
polybinder/system.py	`93.18% <100.00%> (+0.40%)`	:arrow_up: