Code

Check isomorphism for conformers #84

Code

Merged

alongd merged 6 commits intomasterReactionMechanismGenerator/ARC:masterfrom conformer_isomorphismReactionMechanismGenerator/ARC:conformer_isomorphismCopy head branch name to clipboardMar 7, 2019

+145-62

Commits

Commits on Mar 7, 2019

• Check isomorphism for species conformers

  Show description for 8754015
  alongd

  committed
  8754015

• Improved Gaussian arguments

  Show description for 9066e80
  alongd

  committed
  9066e80

• Tests: modified stable conformer in Scheduler

  alongd

  committed
  4701121

• Minor: Added a comment for freq default level in settings

  alongd

  committed
  bf9c15d

• Tests: Species get_min_energy_conformer

  alongd

  committed
  daea01e

• BugFix: generate species.mol_list when running form an input file

  alongd

  committed
  8fcb78f