Issues

• Conformer generation isn't deterministic

  ReactionMechanismGenerator/AutoTST#94 · Filter by author sevyharris opened on Feb 18, 2025
  2

  

• [Bug Report] AttributeError: module 'scipy.stats' has no attribute 'gibrat'

  ReactionMechanismGenerator/AutoTST#91 · Filter by author calvinp0 opened on Jul 28, 2023
  2

• How to run AutoTST

  ReactionMechanismGenerator/AutoTST#81 · Filter by author AH9316 opened on Jun 7, 2020
  3

• log to TS

  ReactionMechanismGenerator/AutoTST#75 · Filter by author davidfarinajr opened on May 5, 2020

• Loading RMG-database and TS database

  ReactionMechanismGenerator/AutoTST#73 · Filter by author davidfarinajr opened on May 1, 2020
  1

• Look into ASE Gaussian Optimizers

  ReactionMechanismGenerator/AutoTST#72 · Filter by author ndharms opened on Apr 14, 2020

• Building of TSs with reactant and product species geometries

  ReactionMechanismGenerator/AutoTST#70 · Filter by author ndharms opened on Mar 23, 2020
  1

• input file for Job

  ReactionMechanismGenerator/AutoTST#65 · Filter by author davidfarinajr opened on Mar 9, 2020
  1

• Use pyslurm instead of subprocess to submit batch jobs

  ReactionMechanismGenerator/AutoTST#61 · Filter by author skrsna opened on Feb 21, 2020

• Add additional tests when validating IRCs

  ReactionMechanismGenerator/AutoTST#55 · Filter by author ndharms opened on Jan 6, 2020

• resonance generation creates charged species

  ReactionMechanismGenerator/AutoTST#53 · Filter by author davidfarinajr opened on Jan 6, 2020
  1

• Symmetry number estimations not always accurate

  ReactionMechanismGenerator/AutoTST#49 · Filter by author ndharms opened on Nov 19, 2019
  4

• Missing unit tests for autotst/data/update.py

  ReactionMechanismGenerator/AutoTST#45 · Filter by author ndharms opened on Oct 22, 2019

• Be ready to run many jobs in parallel

  ReactionMechanismGenerator/AutoTST#44 · Filter by author rwest opened on Oct 1, 2019

• Optimize RMSD value

  ReactionMechanismGenerator/AutoTST#42 · Filter by author davidfarinajr opened on Sep 25, 2019

• Make global QM calculator object for Gaussian and Orca to inherit from

  ReactionMechanismGenerator/AutoTST#41 · Filter by author davidfarinajr opened on Sep 25, 2019

• Think about adding templating when generating TS guesses

  ReactionMechanismGenerator/AutoTST#33 · Filter by author ndharms opened on Jul 30, 2019

• reduce computational cost

  ReactionMechanismGenerator/AutoTST#32 · Filter by author davidfarinajr opened on Jul 16, 2019

• Gaussian doesn't like writing scratch temp files to '/tmp' in discovery

  ReactionMechanismGenerator/AutoTST#30 · Filter by author davidfarinajr opened on Jun 18, 2019
  6

• would be nice to avoid needing $AUTOTST environment variable

  ReactionMechanismGenerator/AutoTST#26 · Filter by author rwest opened on May 31, 2019
  1

• Examples and iPython Notebooks are out of date

  bug
  ReactionMechanismGenerator/AutoTST#18 · Filter by author ndharms opened on Mar 28, 2019

• Addition of Hindered Rotor Calculations to AutoTST

  missing feature
  ReactionMechanismGenerator/AutoTST#16 · Filter by author ndharms opened on Mar 28, 2019
  

• Add additional calculators to AutoTST

  missing feature
  ReactionMechanismGenerator/AutoTST#15 · Filter by author ndharms opened on Mar 28, 2019