Issues

• DeltaAtomicAdsorptionEnergies are only set in RMG.loadDatabase

  cfgoldsmith/RMG-Py#76 · Filter by author rwest opened on Apr 26, 2019

• Database of catalyst surfaces for input

  cfgoldsmith/RMG-Py#74 · Filter by author rwest opened on Apr 8, 2019

• Surface reactor type doesn't do range reactors fully

  cfgoldsmith/RMG-Py#73 · Filter by author rwest opened on Apr 3, 2019 · Merge to master hackathon
  2

• Output labeled adjacency lists for each reaction

  cfgoldsmith/RMG-Py#72 · Filter by author rwest opened on Apr 1, 2019
  17

  

• DatabaseError: Unable to determine thermo parameters for <Molecule "C#CC=C[Ni]">: no data for node R* or any of its ancestors

  cfgoldsmith/RMG-Py#70 · Filter by author mazeau opened on Mar 23, 2019 · Merge to master hackathon
  9

• Stalls in the middle of model generation and will run forever

  cfgoldsmith/RMG-Py#69 · Filter by author mazeau opened on Mar 23, 2019
  10

• Test/check bidentate adsorption energy estimates

  cfgoldsmith/RMG-Py#67 · Filter by author rwest opened on Mar 18, 2019 · Bidentate

• Naming conventions for adsorbates

  cfgoldsmith/RMG-Py#65 · Filter by author rwest opened on Mar 5, 2019
  6

• Pruning crashes with surface reactions

  cfgoldsmith/RMG-Py#64 · Filter by author kblondal opened on Mar 1, 2019
  1

• New Eley-Rideal families for RMG-database

  cfgoldsmith/RMG-Py#63 · Filter by author mazeau opened on Feb 21, 2019
  6

• Kinetics families should use training reactions not rules.

  cfgoldsmith/RMG-Py#62 · Filter by author rwest opened on Feb 21, 2019 · Merge to master hackathon
  2

• Use LSR to mix/match different adsorbate thermo libraries.

  cfgoldsmith/RMG-Py#60 · Filter by author rwest opened on Feb 13, 2019

• How to treat HNO*

  cfgoldsmith/RMG-Py#59 · Filter by author kblondal opened on Feb 13, 2019

• X in vdW complex gets typed as Xv (vacant) not Xo (occupied)

  cfgoldsmith/RMG-Py#58 · Filter by author mazeau opened on Feb 12, 2019
  3

• SMILES in output.html is hardcoded for Nickel?

  cfgoldsmith/RMG-Py#53 · Filter by author cfgoldsmith opened on Dec 7, 2018
  3

• mechanism file does not contain reactions unless gas-phase defaults are included

  cfgoldsmith/RMG-Py#52 · Filter by author cfgoldsmith opened on Dec 7, 2018

• LSR doesn't reproduce Pt(111) thermo

  cfgoldsmith/RMG-Py#51 · Filter by author cfgoldsmith opened on Dec 7, 2018
  7

• Pre-calculated Ea energies to use in LSRs

  cfgoldsmith/RMG-Py#50 · Filter by author rwest opened on Dec 4, 2018
  1

• Create widget for providing thermo for adsorbates

  cfgoldsmith/RMG-Py#49 · Filter by author cfgoldsmith opened on Nov 17, 2018

• Deutschmann_Ni reaction library should be updated with vdW species

  cfgoldsmith/RMG-Py#48 · Filter by author rwest opened on Oct 29, 2018

• Dissociative adsorption family doesn't do molecular oxygen [O][O]

  cfgoldsmith/RMG-Py#47 · Filter by author rwest opened on Oct 29, 2018
  2

• Still some issues with mid-level group definitions

  cfgoldsmith/RMG-Py#41 · Filter by author rwest opened on Oct 9, 2018

• Modify how Linear Scaling Relations are implemented

  cfgoldsmith/RMG-Py#40 · Filter by author cfgoldsmith opened on Sep 26, 2018
  1

• Reaction degeneracy for adsorption reactions has changed

  cfgoldsmith/RMG-Py#37 · Filter by author mazeau opened on Jul 6, 2018
  2

• Flux algorithm might miss important adsorbates

  cfgoldsmith/RMG-Py#35 · Filter by author rwest opened on Jul 5, 2018