relax

name	relax
description	Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.
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 Relax Workflow (Subskill)

Scope

This subskill prepares relaxation workflow tasks only.

It should generate:

• optimizer workflow script (BFGS/FIRE etc.)
• convergence policy (fmax, max steps)
• constraints and trajectory/log policy

Must provide

• structure input
• selected backend adapter
• optimizer choice
• force threshold and step limits

Usually should be explicit

• fixed-atom/layer constraints
• stress-aware relaxation policy
• restart behavior

Expected output

1. relax workflow script/layout
2. optimizer/convergence summary
3. assumptions and unresolved choices
4. handoff note to dpdisp-submit if execution is requested