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zadorlab / sella

A Python software package for saddle point optimization and minimization of atomic systems.
https://www.ecc-project.org/
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Add trajectory field to Sella object #24

Closed ehermes closed 1 year ago

ehermes commented 1 year ago

Resolves #22

Andrew-S-Rosen commented 1 year ago

Thank you!!!

Andrew-S-Rosen commented 1 year ago

@ehermes: Doesn't seem like this resolves it.

I did pip install git+https://github.com/zadorlab/sella.git@sella_trajectory and reran the codeblock in my issue. Still errors out. I think because the Optimizer base class is being instantiated with None for the trajectory regardless.

ehermes commented 1 year ago

@ehermes: Doesn't seem like this resolves it.

I did pip install git+https://github.com/zadorlab/sella.git@sella_trajectory and reran the codeblock in my issue. Still errors out. I think because the Optimizer base class is being instantiated with None for the trajectory regardless.

Based on our discussion in #22, can you verify whether this is still the case?

Andrew-S-Rosen commented 1 year ago

@ehermes: I still had it return None but maybe I need to try in a fresh env. Either way, I'm considering this essentially solved via smarter means... :)

ehermes commented 1 year ago

I'm just going to merge this anyway, as I see no reason not to.