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ase-workflows

Route ASE atomistic-workflow requests to task-specific subskills by intent.

124|25|Updated Feb 20, 2026
Search Tags:#automation#routing#orchestration#workflows#ase
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill ase-workflows
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: ase-workflows
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/atomistic-workflows/ase/ase-workflows
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill ase-workflows

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

Route ASE workflow requests to the appropriate subskill based on user intent. This router consolidates workflow controls and defers execution to the correct ASE task-specific pathway.

Core Features & Use Cases

  • Intent classification to select among static, relax, md, neb workflows.
  • Backend-agnostic routing that delegates to ASE-calculator adapters.
  • Returns a reproducible task layout and a handoff note for execution.

Quick Start

Invoke the ase-workflows router to classify intent and hand off to the appropriate subskill (static, relax, md, or neb) for execution.

Frequently Asked Questions about ase-workflows

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I route ASE atomistic workflows to the correct task type?▼

Routing ASE atomistic workflows involves classifying user intent to direct requests to task-specific subskills like static, relax, md, or neb, selecting the correct execution pathway via backend-agnostic controls.

What is the difference between static, relax, md, and neb ASE workflows?▼

Static, relax, md, and neb are distinct ASE workflow categories for atomistic simulations. The router classifies user intent to select the appropriate pathway, delegating execution to the matching task-specific subskill.

Can I use backend-agnostic controls to manage ASE calculator routing?▼

Yes, backend-agnostic controls manage ASE calculator routing. The router delegates execution to ASE-calculator adapters, ensuring the workflow proceeds without being tied to a specific backend.

How do I get a reproducible task layout for ASE simulation requests?▼

Getting a reproducible task layout for ASE simulation requests requires the router to enforce single-point routing and intent classification, returning a structured layout and a handoff note for execution.

Does ASE workflow routing support multiple task pathways at once?▼

ASE workflow routing does not support multiple task pathways at once; it enforces single-point routing. It classifies intent and hands off to one selected subskill, preventing simultaneous execution.

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