--- name: neb description: Prepare ASE NEB workflow tasks with backend-agnostic controls. Use when the user needs reaction-path optimization between initial/final states with explicit image construction, spring settings, and convergence controls. compatibility: Requires ASE and a configured backend adapter from `ase/ase-calculators`. license: MIT catalog-hidden: true metadata: author: qqgu version: 0.1.0 repository: https://gitlab.com/ase/ase --- # ASE NEB Workflow (Subskill) ## Scope This subskill prepares NEB workflow tasks only. It should generate: - NEB workflow script with image setup - optimizer/spring/convergence settings - output policy for path and barriers ## Must provide - initial and final structures - selected backend adapter - number of images - optimizer and convergence policy ## Usually should be explicit - interpolation policy - climbing-image setting - spring-constant policy ## Expected output 1. NEB workflow script/layout 1. image/convergence summary 1. assumptions and unresolved choices 1. handoff note to `dpdisp-submit` if execution is requested