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Tidy neb #438

Merged
merged 5 commits into from
Feb 20, 2025
Merged

Tidy neb #438

merged 5 commits into from
Feb 20, 2025

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ElliottKasoar
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Fixes and tidies a few things in NEB:

  • Fixes setting the interpolator to None when specifying the band
  • Separates out functions that make up NEB.run, e.g. to allow repeated optimisation with different fmax

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Feb 20, 2025
@ElliottKasoar ElliottKasoar added the bug Something isn't working label Feb 20, 2025
@alinelena alinelena merged commit bb587cc into stfc:main Feb 20, 2025
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@ElliottKasoar ElliottKasoar deleted the tidy-neb branch February 20, 2025 18:44
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@alinelena alinelena alinelena approved these changes

@oerc0122 oerc0122 Awaiting requested review from oerc0122

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@ElliottKasoar @alinelena