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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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Make `Optimizer.trajectory` accessible #23

Closed Andrew-S-Rosen closed 1 year ago

Andrew-S-Rosen commented 1 year ago

Closes #22.

I ran a simple optimization, and it worked as expected. Why was trajectory being set to None in the Optimizer.__init__?

ehermes commented 1 year ago

This breaks the way Sella handles the trajectory internally. Please take a look at #24 instead.

Andrew-S-Rosen commented 1 year ago

Ah, thanks! Was hard to tell what it might break without the GitHub actions running :) Much appreciated for the quick fix!