dft-cp2k

Route CP2K workflow requests to task-specific subskills based on user intent.

124|25|Updated Feb 20, 2026

Search Tags:#automation #workflow #routing #orchestration #subskill #computational-chemistry #cp2k

Ready to run

npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: dft-cp2k
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-cp2k
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

Route CP2K requests to task-specific subskills based on user intent and ensure consistent handoff to submission components.

Core Features & Use Cases

Routing: classifies requests into one of the CP2K task types (static, relax, md, electronic) and validates prerequisites.
Dispatch: selects the appropriate subskill path and prepares a handoff-ready task layout.
Guardrails: exposes assumptions and unresolved choices to the user and avoids executing jobs directly.

Quick Start

Direct the agent to route a CP2K workload to the appropriate subskill path (static, relax, md, or electronic) after ensuring prerequisite context.

Frequently Asked Questions about dft-cp2k

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

FAQPage Schema

How do I automate routing for CP2K computational chemistry workflows?▼

Automate CP2K workflows by classifying user intent into task types like static, relax, md, or electronic, then dispatching to the matching subskill. This routing ensures a consistent handoff-ready layout without executing jobs directly.

What is the best way to orchestrate a CP2K electronic structure calculation request?▼

Orchestrate a CP2K request by routing it to the electronic subskill path. The router validates prerequisites, selects the appropriate path, and prepares a handoff-ready task layout for the subskill to process.

Do I need a runnable CP2K environment to use this workflow router?▼

Yes, you need a runnable CP2K environment and suitable basis or pseudopotential data. The router requires these prerequisites to validate requests and successfully hand off the task layout to the chosen subskill.

Can I use this router to execute molecular dynamics jobs directly?▼

No, you cannot use this router to execute molecular dynamics jobs directly. It avoids executing jobs directly and instead classifies the request, validates prerequisites, and prepares a handoff-ready task layout for the md subskill.

What limitations exist when classifying CP2K requests into task types?▼

The limitation is that the router only classifies into static, relax, md, or electronic task types. It exposes unresolved choices and assumptions to the user, requiring prerequisite validation before dispatching to the selected subskill path.