Static

Skill jinzhezenggroup/computational-chemistry-agent-skills/atomistic-workflows/ase/ase-workflows/static

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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill static

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SKILL.md

1.0 KB, 114 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.