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static

Stars107

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UpdatedMarch 24, 2026 at 04:21

Prepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.

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jinzhezenggroup

jinzhezenggroup/computational-chemistry-agent-skills

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Software DevelopersComputer and Mathematical Occupations·SOC 15-1252

SKILL.md

readonly

name	static
description	Prepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.
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 Static Workflow (Subskill)

Scope

This subskill prepares static workflow tasks only.

It should generate:

workflow script/layout for single-point evaluation
standardized output policy (energy/forces/stress)
backend adapter integration points

Must provide

structure input
selected backend adapter
requested properties (energy/force/stress)

Expected output

static workflow script/layout
requested-property checklist
assumptions and unresolved choices
handoff note to dpdisp-submit if execution is requested

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