Issues

• PFR flux: surface (heterogeneous) reaction support is broken

  Type: Bug
  ReactionMechanismGenerator/T3#182 · Filter by author alongd opened on Aug 14, 2026

• Feature: If a species was computed in a previous iteration, search for its Arkane YAML file

  Type: Feature
  ReactionMechanismGenerator/T3#163 · Filter by author alongd opened on Jun 1, 2025

• Save RMG files before restarting

  Type: Feature
  ReactionMechanismGenerator/T3#158 · Filter by author NellyMitnik opened on Aug 14, 2024

• T3 should (optionally) to determine RMG move to core tolerances on its own

  Type: Feature
  ReactionMechanismGenerator/T3#137 · Filter by author alongd opened on Aug 15, 2023

• T3 should use Arkane YAML files where possible

  Type: Feature
  ReactionMechanismGenerator/T3#136 · Filter by author alongd opened on Jul 7, 2023

• Auto-correct RMG termination criterion

  Type: Feature
  ReactionMechanismGenerator/T3#124 · Filter by author alongd opened on May 13, 2023

• Use species .yml files if already used in previous computations

  Good first issueType: Feature
  ReactionMechanismGenerator/T3#100 · Filter by author alongd opened on Jan 28, 2023

• Running PDep SA takes a long time

  Type: Feature
  ReactionMechanismGenerator/T3#92 · Filter by author alongd opened on Dec 26, 2022
  1

• Consider SA when restarting

  Type: Feature
  ReactionMechanismGenerator/T3#89 · Filter by author alongd opened on Dec 21, 2022

• Allow setting the number of CPUs for an RMG run from the input file

  Type: Feature
  ReactionMechanismGenerator/T3#88 · Filter by author alongd opened on Dec 21, 2022

• Report full SA

  Type: Feature
  ReactionMechanismGenerator/T3#83 · Filter by author alongd opened on Sep 24, 2022

• Compute high-P limit rate coefficients used for ILS in a PDep network

  Type: Feature
  ReactionMechanismGenerator/T3#81 · Filter by author alongd opened on Aug 15, 2022

• Cantera adapters expect T /P to be scalars and crash if they are lists

  Type: Bug
  ReactionMechanismGenerator/T3#77 · Filter by author alongd opened on Mar 13, 2022

• Missing termination time in SA if not defined in the RMG reactor

  Type: Bug
  ReactionMechanismGenerator/T3#76 · Filter by author alongd opened on Mar 13, 2022

• Pulling the latest RMS with adjoint SA

  Type: Feature
  ReactionMechanismGenerator/T3#67 · Filter by author kspieks opened on Jan 18, 2021

• Do compute thermo/kinetic data even if it is present in SOME libraries

  Good first issueType: Feature
  ReactionMechanismGenerator/T3#66 · Filter by author alongd opened on Dec 16, 2020

• make test: RuntimeWarning: divide by zero

  Type: Bug
  ReactionMechanismGenerator/T3#65 · Filter by author mefuller opened on Dec 15, 2020

• Allow specifying species concentrations in the reactors

  Type: Feature
  ReactionMechanismGenerator/T3#59 · Filter by author alongd opened on Aug 12, 2020

• Make T3 more robust w.r.t PDep ME solution

  Type: Feature
  ReactionMechanismGenerator/T3#58 · Filter by author alongd opened on Aug 11, 2020

• Allow Specification of an Initial Set of Reacts

  Type: Feature
  ReactionMechanismGenerator/T3#57 · Filter by author alongd opened on Aug 11, 2020

• Report why species did not converge

  Type: Feature
  ReactionMechanismGenerator/T3#51 · Filter by author alongd opened on Aug 5, 2020

• Consider several multiplicities when sending reactions to QM

  Type: Feature
  ReactionMechanismGenerator/T3#45 · Filter by author alongd opened on Jul 12, 2020

• Species should have a concentration_range attribute

  Type: Feature
  ReactionMechanismGenerator/T3#33 · Filter by author alongd opened on Jun 19, 2020

• Report iteration number next to unconverged species

  Type: Feature
  ReactionMechanismGenerator/T3#31 · Filter by author alongd opened on Jun 17, 2020

• T3 should also store the final libs in the output folder

  Type: Feature
  ReactionMechanismGenerator/T3#30 · Filter by author alongd opened on Jun 17, 2020
  2