📋 Quantum Espresso
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
npx playbooks add skill fl-sean03/agentic-science-worker --skill quantum-espresso
About Quantum Espresso
Quantum Espresso is a workflow tool that enables developers to run Quantum ESPRESSO DFT calculations, allowing them to perform various ab initio quantum mechanical calculations. This tool connects to Quantum ESPRESSO, a software package for first-principles calculations, and can be used for tasks such as self-consistent field calculations, structural relaxation, band structure, density of states, and phonon calculations. Developers would reach for Quantum Espresso when they need to perform complex quantum mechanical calculations, such as first-principles calculations or simulations of material
Its 26-word system prompt specializes your agent in developer workflow with structured methodology and proven output formats. Install with one command to activate immediately.
Use Cases
- Streamlining git workflows and commit conventions
- Setting up CI/CD pipelines and deployment scripts
- Managing monorepos and multi-package projects
- Automating release notes and changelogs
Example Prompts
System Prompt (26 words)
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
Frequently Asked Questions
What is Quantum Espresso?
Quantum Espresso is a free developer workflow skill for AI coding agents. Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.. It provides a specialized system prompt that configures your agent with developer workflow expertise.
How do I use Quantum Espresso with Claude Code?
Run npx playbooks add skill fl-sean03/agentic-science-worker --skill quantum-espresso in your terminal to install Quantum Espresso into your Claude Code session. It works immediately after installation.
Which AI coding agents work with Quantum Espresso?
Quantum Espresso is compatible with Claude Code, Cursor, GitHub Copilot, Windsurf, OpenClaw, Cline, and any AI agent that supports custom system prompts or .cursorrules files.
Is Quantum Espresso free to use?
Yes, Quantum Espresso is completely free and open source. The full source is available on GitHub at https://github.com/fl-sean03/agentic-science-worker/tree/main/skills/quantum-espresso. You only need a subscription to the AI agent you use it with.
