dft-gpaw

Route GPAW DFT requests to static, relaxation, DOS, or band-structure subskills.

124|25|Updated Feb 20, 2026
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-gpaw
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: dft-gpaw
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-gpaw
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dft-gpaw

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

Route GPAW DFT requests to task-specific subskills based on user intent. The router orchestrates high-level GPAW workflows by selecting the correct subskill path.

Core Features & Use Cases

  • Dispatch requests to one of the subskills: dft-gpaw/static, dft-gpaw/relax, dft-gpaw/dos, or dft-gpaw/band.
  • Validate minimal prerequisites and enforce a consistent handoff to the submission layer.
  • Maintain a uniform output contract and guardrails across GPAW tasks.

Quick Start

Specify your GPAW task intent and prerequisites, and the router will dispatch to the appropriate subskill.

Frequently Asked Questions about dft-gpaw

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

FAQPage Schema
How do I route GPAW DFT requests to the correct workflow?

To route GPAW DFT requests, specify your task intent and prerequisites so the router can dispatch your request to the matching subskill for static SCF, relaxation, DOS, or band-structure workflows.

What is GPAW workflow orchestration for density functional theory calculations?

GPAW workflow orchestration maps user intent to specific subskills, ensuring prerequisites are validated and enforcing a consistent handoff to the submission layer with a uniform output contract.

Do I need to validate prerequisites before starting a GPAW band-structure calculation?

Yes, you need to validate prerequisites before starting a GPAW band-structure calculation, as the router checks minimal requirements and enforces guardrails before dispatching to the submission skills.

Can I use this router for GPAW static SCF and relaxation tasks?

Yes, you can use this router for GPAW static SCF and relaxation tasks, as it dispatches requests directly to the dft-gpaw/static and dft-gpaw/relax subskills based on your specified intent.

What's the best way to manage context across different GPAW DFT tasks?

The best way to manage context across GPAW DFT tasks is using this router, which collects minimal shared context and preserves an explicit output contract across all dispatched subskills.

Why does my GPAW DFT workflow fail to hand off to the submission layer?

Your GPAW DFT workflow might fail to hand off to the submission layer if minimal prerequisites are not met, as the router enforces consistent handoffs and guardrails before processing.