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Conformer generation isn't deterministic

Status: Open.

#94 In ReactionMechanismGenerator/AutoTST;

· sevyharris opened on Feb 18, 2025

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

Status: Open.

#91 In ReactionMechanismGenerator/AutoTST;

· calvinp0 opened on Jul 28, 2023

How to run AutoTST

Status: Open.

#81 In ReactionMechanismGenerator/AutoTST;

· AH9316 opened on Jun 7, 2020

log to TS

Status: Open.

#75 In ReactionMechanismGenerator/AutoTST;

· davidfarinajr opened on May 5, 2020

Loading RMG-database and TS database

Status: Open.

#73 In ReactionMechanismGenerator/AutoTST;

· davidfarinajr opened on May 1, 2020

Look into ASE Gaussian Optimizers

Status: Open.

#72 In ReactionMechanismGenerator/AutoTST;

· ndharms opened on Apr 14, 2020

Building of TSs with reactant and product species geometries

Status: Open.

#70 In ReactionMechanismGenerator/AutoTST;

· ndharms opened on Mar 23, 2020

input file for Job

Status: Open.

#65 In ReactionMechanismGenerator/AutoTST;

· davidfarinajr opened on Mar 9, 2020

Use pyslurm instead of subprocess to submit batch jobs

Status: Open.

#61 In ReactionMechanismGenerator/AutoTST;

· skrsna opened on Feb 21, 2020

Add additional tests when validating IRCs

Status: Open.

#55 In ReactionMechanismGenerator/AutoTST;

· ndharms opened on Jan 6, 2020

resonance generation creates charged species

Status: Open.

#53 In ReactionMechanismGenerator/AutoTST;

· davidfarinajr opened on Jan 6, 2020

Symmetry number estimations not always accurate

Status: Open.

#49 In ReactionMechanismGenerator/AutoTST;

· ndharms opened on Nov 19, 2019