Code

adding resonance for adsorbates#2511

Code

Merged

rwest merged 9 commits intomainReactionMechanismGenerator/RMG-Py:mainfrom adsorbate_resonanceReactionMechanismGenerator/RMG-Py:adsorbate_resonanceCopy head branch name to clipboardDec 16, 2024

+466-72

Commits

Commits on Dec 13, 2024

• adding resonance for adsorbates

  Show description for 9d23067
  bjkreitz

  committed
  9d23067

• add resonance to get_thermo_for_surface_species

  bjkreitz

  committed
  89d134a

• add tests and fix pathfinderTest

  bjkreitz

  committed
  e165591

• include N

  bjkreitz

  committed
  2e3fd4e

• Restore the atom labels to every molecule.

  Show description for 37b31eb
  

  rwest

  authored and

  bjkreitz

  committed
  37b31eb

• Estimating thermo of an adsorbate Species now re-orders Species.molecule.

  Show description for cc33d89
  

  rwest

  authored and

  bjkreitz

  committed
  cc33d89

• Fix bug in sorting molecules.

  Show description for 20843b0
  

  rwest

  authored and

  bjkreitz

  committed
  20843b0

• add is_double_or_triple function to Bond class

  Show description for e7f0f12
  bjkreitz

  committed
  e7f0f12

• improve pathfinderTest with more tests

  bjkreitz

  committed
  2ae7a9b