Code

Fix lone pair thermo#808

Code

Closed

bslakman wants to merge 3 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom fix_lone_pair_thermoReactionMechanismGenerator/RMG-Py:fix_lone_pair_thermoCopy head branch name to clipboard

+94-54

Commits

Commits on Nov 1, 2016

• Unit test for lone pair/biradical thermo.

  Show description for a83ef1b
  bslakman

  committed
  a83ef1b

  Copy full SHA for a83ef1b

• Move transformLonePairs() method from solvation

  Show description for 9651845
  bslakman

  committed
  9651845

  Copy full SHA for 9651845

• Transform lone pairs into biradicals before deciding to use HBI or not.

  Show description for 449315d
  bslakman

  committed
  449315d

  Copy full SHA for 449315d