quantum-espresso-runner
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
Best use case
quantum-espresso-runner is best used when you need a repeatable AI agent workflow instead of a one-off prompt.
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
Teams using quantum-espresso-runner should expect a more consistent output, faster repeated execution, less prompt rewriting.
When to use this skill
- You want a reusable workflow that can be run more than once with consistent structure.
When not to use this skill
- You only need a quick one-off answer and do not need a reusable workflow.
- You cannot install or maintain the underlying files, dependencies, or repository context.
Installation
Claude Code / Cursor / Codex
Manual Installation
- Download SKILL.md from GitHub
- Place it in
.claude/skills/quantum-espresso-runner/SKILL.mdinside your project - Restart your AI agent — it will auto-discover the skill
How quantum-espresso-runner Compares
| Feature / Agent | quantum-espresso-runner | Standard Approach |
|---|---|---|
| Platform Support | Not specified | Limited / Varies |
| Context Awareness | High | Baseline |
| Installation Complexity | Unknown | N/A |
Frequently Asked Questions
What does this skill do?
Quantum ESPRESSO DFT skill for plane-wave pseudopotential calculations and materials simulation
Where can I find the source code?
You can find the source code on GitHub using the link provided at the top of the page.
SKILL.md Source
# 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
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