AutoTST

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resonance generation creates charged species

1

Currently, AutoTST uses RMG's `generate_resonance_structures()` method to automatically generate resonance structures when an autotst species is initialized. However, occasionally, this resonance generation method raises a `ValueError` when trying to create...

davidfarinajr

Currently the testing around validating IRCs is a bit lax (as seen in PR #52). We should make a test that reads an existing IRC calculation and validated (and /...

ndharms

davidfarinajr

Symmetry number estimations not always accurate

4

Symmetry numbers calculated using RMG's `symmetry` package tend to result in incorrect estimations of symmetry numbers. Below is an example of ethane which should have a symmetry number of [6](https://webbook.nist.gov/cgi/cbook.cgi?ID=C74840&Mask=800)....

ndharms

Unit tests currently exist but are very sparse right now for the update methods. This was caught in PR #43 but will be addressed within this issue

ndharms

For example, if you start 1000 reactions at once (on XSEDE) and 100 of them have a reactant in common, they will each ask themselves "do I have finished log...

rwest

davidfarinajr

From reading about other tools, many will `template` when generating a TS guess. From the AutoTS paper > In addition to interpolation, we have the ability to use geometric information...

ndharms

ideas to reduce computational cost: 1) during shell minimizations, compare energies with loose convergence criteria to eliminate high energy conformers earlier in the process (don't run high energy conformers all...

davidfarinajr

would be nice to avoid needing $AUTOTST environment variable

1

At very least we should document that setting this is necessary. It'd be nicer if it wasn't necessary. Is it only used for unit tests? What is it in fact...

rwest