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Add NEB convergence and restart#685

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ElliottKasoar merged 4 commits intostfc:mainfrom
ElliottKasoar:add-neb-convergence
Mar 12, 2026
Merged

Add NEB convergence and restart#685
ElliottKasoar merged 4 commits intostfc:mainfrom
ElliottKasoar:add-neb-convergence

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As requested by several of the contributors to ML-PEG, this:

  1. Stores the bool returned by the optimisation step, which could be used for 'convergence'
  2. Allows and tests restarting/continuing NEBs e.g. to tighten criteria, or to change methods e.g. https://github.com/jungsdao/ml-peg/blob/3ea9d6a02f06ac0187bc22f324b737618fa8dfbd/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py

This also adds to the tutorial to discuss these, and the limitations of the converged flag.

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Mar 10, 2026
@ElliottKasoar ElliottKasoar merged commit 4edb8ab into stfc:main Mar 12, 2026
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@ElliottKasoar ElliottKasoar deleted the add-neb-convergence branch March 12, 2026 12:04
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