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Nudged Elastic Band#473

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CompRhys wants to merge 2 commits intomainfrom
feature/neb-workflow
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Nudged Elastic Band#473
CompRhys wants to merge 2 commits intomainfrom
feature/neb-workflow

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@CompRhys
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This attempts to revive @mstapelberg's NEB work which was documented in #90. This is LLM assisted migration of the older code which does not yet work.

@CompRhys CompRhys added feature Entirely new features, not improvements to existing ones keep-open PRs to be ignored by StaleBot labels Feb 28, 2026
@CompRhys CompRhys changed the title Nudged Elastic Band. Nudged Elastic Band Feb 28, 2026
@mstapelberg
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Hi @CompRhys happy to work on this in 2 weeks! Defending my thesis next Friday so slammed with that but will have time to work on this and a few other things if interested after the fact.

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CompRhys commented Mar 6, 2026

Best of luck! the @ was just to try ensure you still got credit for the work that you did here on neb

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