Issues

• parse_frequencies doesn't parse imaginary frequencies correctly.

  Good first issueModule: ParserType: Bug
  ReactionMechanismGenerator/ARC#739 · Filter by author kfir4444 opened on Apr 27, 2024

• ARC's report of currently running jobs

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#694 · Filter by author alongd opened on Aug 21, 2023

• ARCSpecies does not show atom labels for the mol object if it was generated from a species_dict

  Good first issueModule: SpeciesTopic: RMGTopic: 2D representationType: BugType: ErrorType: Risk of Error
  ReactionMechanismGenerator/ARC#675 · Filter by author kfir4444 opened on Jun 13, 2023

• We should rename submit.py

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#584 · Filter by author alongd opened on Dec 26, 2022
  1

  

• Relocate ts_adapters_by_rmg_family

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#569 · Filter by author alongd opened on Nov 24, 2022

• Make sure that tests always use the default settings.

  Good first issueType: FeatureType: Risk of ErrorType: Testing
  ReactionMechanismGenerator/ARC#539 · Filter by author kfir4444 opened on Aug 8, 2022
  1

• Running a job when the path contains spaces crushes.

  Good first issueModule: JobModule: LocalTopic: ServerType: ErrorType: Feature
  ReactionMechanismGenerator/ARC#535 · Filter by author kfir4444 opened on Aug 4, 2022
  

• Create a log file per species

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#461 · Filter by author alongd opened on Jun 28, 2021

• Add conformer adapters

  Good first issueModule: ConformersType: Feature
  ReactionMechanismGenerator/ARC#356 · Filter by author alongd opened on Mar 14, 2020
  1

  

• Wrong model chemistry determination when not explicitly specifying the sp level

  Good first issueType: Bug
  ReactionMechanismGenerator/ARC#350 · Filter by author alongd opened on Mar 11, 2020

• Save an RMG dictionary for species

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#253 · Filter by author alongd opened on Nov 20, 2019

• When comparing calculations with the RMG database, multiplicity isn't considered

  Good first issueModule: rmgdb
  ReactionMechanismGenerator/ARC#115 · Filter by author alongd opened on Apr 21, 2019
  

• ts yaml from ARC jobs

  Good first issueType: Feature
  ReactionMechanismGenerator/ARC#92 · Filter by author mjohnson541 opened on Mar 13, 2019