Quantum ESPRESSO Runner
SkillDev toolsQuantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
Instructions available. Your AI can read the instructions. Execution depends on the setup they require.
Account requirements not reviewed. Check the skill instructions before use; ahel provides instructions and does not run this skill.
Add ahel to your AI once: Claude, ChatGPT, Cursor, Claude Code or Codex. Then ask it to use this.
Then ask your AI: use the Quantum ESPRESSO Runner skill
What this skill tells your AI
The instructions your AI receives, as published by a5c-ai/babysitter in library/specializations/domains/science/physics/skills/quantum-espresso-runner/SKILL.md and read by ahel’s review.
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
- Input Generation: Create proper QE input files for pw.x, ph.x, pp.x
- Pseudopotentials: Select appropriate pseudopotentials from libraries
- Convergence: Test cutoff and k-point convergence systematically
- Wannier Functions: Interface with Wannier90 for tight-binding models
- Transport: Calculate transport properties with BoltzTraP or EPW
Tools/Libraries
- Quantum ESPRESSO
- Wannier90
- EPW
Signals
- GitHub stars
- 2k
- Forks
- 112
- Last commit
- Sep 2026
Advanced
- Item type
- skill
- Key
quantum-espresso-runner- Source
- github.com/a5c-ai/babysitter