AutoTST

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Due to lack of Gaussian on all computing clusters, we are hoping to add additional calculators to AutoTST: - [ ] NWChem - [ ] MolPro Any additional suggestions?

ndharms

Currently, AutoTST can generate calculators and write input files for 1-D hindered rotor scans, however, there is a lot of fine tuning that needs to be done in order for...

ndharms

Once #13 #16 and #14 are closed, the example scripts should be updated to work with / demonstrate AutoTST effectively.

ndharms

Specify random seed to make RDKit embedding deterministic

1

## Overview The geometries for conformer generation aren't deterministic: https://github.com/ReactionMechanismGenerator/AutoTST/issues/94 I added a random seed so that every time you generate a species conformer, TS, or set the chirality, you...

sevyharris

Conformer generation isn't deterministic

2

When you create a new AutoTST species, it gets the geometry from RDKit's Embed functionality without using a random seed, so you get a different result each time. Here are...

sevyharris