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Add keep_going keyword argument to IRC #25

Merged
merged 2 commits into from
Jun 19, 2023
Merged

Add keep_going keyword argument to IRC #25

merged 2 commits into from
Jun 19, 2023

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ehermes
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@ehermes ehermes commented Jun 19, 2023

This PR does a couple of things:

  1. Adds a keep_going keyword argument to IRC. When keep_going=True, if an IRC inner iteration fails, the IRC optimization will print a warning that the trajectory is no longer accurate, but it will continue with the IRC. This helps when people are using IRC as a way of finding connected minima, but they do not care about the entire IRC trajectory.
  2. Fixes a bug where creating an IRC instance monkey patches the get_W method of the base PES class, resulting in all subsequent optimizations using that same get_W method.
  3. Minor code cleanup and type hinting.

@ehermes ehermes merged commit 723756f into master Jun 19, 2023
@ehermes ehermes deleted the irc_keep_going branch June 19, 2023 19:16
@Andrew-S-Rosen
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Huge thank you for this!!!

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2 participants