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Add support for conformer search #87

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WardLT opened this issue Aug 15, 2023 · 0 comments

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WardLT commented Aug 15, 2023

The energies we compute and all the properties derived from those energy assume that we found the correct ground state conformer.

We should...

Add a function which generates many conformers
Add requirements in recipes that at least a certain number of comformers must be evaluated
Have the recipes recommend that more conformers should be run
Ensure that it all works with the Thinker

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