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Babysitter quantum-espresso-runner

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

install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/physics/skills/quantum-espresso-runner" ~/.claude/skills/a5c-ai-babysitter-quantum-espresso-runner && rm -rf "$T"
manifest: library/specializations/domains/science/physics/skills/quantum-espresso-runner/SKILL.md
tags
#dft-calculations#materials-simulation#quantum-espresso#pseudopotential#convergence-testing#wannier90
source content

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