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quantum-espresso-runner

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Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation

QUICK START

How to use this skill

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  1. Open your project in Codex.
  2. Copy the prompt below and paste it into your agent.
  3. Review the proposed files and risks before you approve installation.
Prompt to paste
I want to install this Agent Skill for this project in Codex.

Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/physics/skills/quantum-espresso-runner/SKILL.md

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First, summarize what it does, its dependencies, license status if identifiable, and any risks. Show the exact files you propose to add under .agents/skills/quantum-espresso-runner/. Do not write files or run scripts until I approve.

After I approve, install the complete skill folder, including required referenced files, into that project location. Verify it is discoverable, then tell me its actual invocation name and how to use it. Do not claim it is installed until you have verified it.

Copying this prompt does not install or run the skill. Review third-party files before use. Codex skill guide

Quantum ESPRESSO Runner

Purpose

Provides expert guidance on Quantum ESPRESSO DFT calculations, including input file management, pseudopotential selection, and advanced property calculations.

Capabilities

  • Input file generation (pw.x, ph.x, pp.x)
  • Pseudopotential library management
  • Convergence testing automation
  • Wannier90 interface for tight-binding
  • Transport property calculations
  • Spin-orbit coupling handling

Usage Guidelines

  1. Input Generation: Create proper QE input files for pw.x, ph.x, pp.x
  2. Pseudopotentials: Select appropriate pseudopotentials from libraries
  3. Convergence: Test cutoff and k-point convergence systematically
  4. Wannier Functions: Interface with Wannier90 for tight-binding models
  5. Transport: Calculate transport properties with BoltzTraP or EPW

Tools/Libraries

  • Quantum ESPRESSO
  • Wannier90
  • EPW