Add a method to get the lowest energy structure from a collection of jobs

TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs

https://theochem-vu.github.io/TCutility/

MIT License

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Add a method to get the lowest energy structure from a collection of jobs #195

Open YHordijk opened 6 months ago

YHordijk commented 6 months ago

When creating a workflow it can sometimes be useful to have a method for getting the lowest energy structure of a collection of jobs. For example, if we are sampling a number of coordination modes for some system and then proceed the workflow with the most stable structure.

SiebeLeDe commented 6 months ago

This should be part of the results module I think since I assume that you will load a bunch of calculations for determining the relative (free) energy