zadorlab
Automatic TS Validation
This PR adds a set of algorithms designed to enable robust TS validation. This analysis combines analyzing the geometry of the TS, the TS imaginary frequency and the geometries of the IRC endpoints to determine whether TSs are valid.
I'm very happy with the overall performance and robustness of this framework in testing. However, TS validation in general always has a lot of potential for edge cases to crop up. So if you can test this on your own runs that would be appreciated.
The integration into the postprocessing notebook done in this PR is somewhat temporary in my mind. The postprocessing notebook currently exists in the form it does primarily because users needed to assess which TSs Pynta searched for are valid. I think this framework reaches the level of robustness at which we could rethink that framing perhaps in favor of a system where we automatically output thermochemistry and rate coefficients and the postprocessing notebook becomes an analysis notebook for looking at the output adsorbates/TSs in detail.
