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NEB update #804

Merged
merged 12 commits into from
Mar 20, 2024
Merged

NEB update #804

merged 12 commits into from
Mar 20, 2024

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hjnpark
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@hjnpark hjnpark commented Mar 15, 2024

Description

  1. Images can be aligned before the NEB calculation. Aligning images will prevent atoms from getting too close to each other while spacing out the images.
  2. The optimize chain (record.final_chain()) and the Hessian of the NEB result (record.ts_hessian()) can be returned.

Changelog description

Status

  • Code base linted
  • Ready to go

@bennybp bennybp merged commit ec8ca6a into MolSSI:main Mar 20, 2024
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@bennybp bennybp bennybp approved these changes

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@hjnpark @bennybp