Babysitter quantum-espresso-executor

Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management

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 "$T/library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor" ~/.claude/skills/a5c-ai-babysitter-quantum-espresso-executor && rm -rf "$T"

manifest: library/specializations/domains/science/nanotechnology/skills/quantum-espresso-executor/SKILL.md

Quantum ESPRESSO Executor

Purpose

The Quantum ESPRESSO Executor skill provides DFT calculation capabilities using Quantum ESPRESSO for nanomaterial simulations, with specialized support for phonon calculations, reaction pathways, and time-dependent phenomena.

Capabilities

PWscf calculations
Phonon calculations (DFPT)
NEB reaction pathway modeling
Time-dependent DFT
Pseudopotential library management
Wannier function analysis

Usage Guidelines

QE Calculation Workflow

Input Preparation
- Generate input files
- Select pseudopotentials
- Set k-point grids
Calculation Types
- SCF for ground state
- Phonon for vibrational
- NEB for barriers
Post-Processing
- Extract band structure
- Calculate Wannier functions
- Analyze phonon dispersions

Process Integration

DFT Calculation Pipeline for Nanomaterials
Multiscale Modeling Integration

Input Schema

{
  "structure_file": "string",
  "calculation": "scf|relax|nscf|bands|phonon|neb",
  "ecutwfc": "number (Ry)",
  "ecutrho": "number (Ry)",
  "kpoints": {"grid": [3, 3, 3], "shift": [0, 0, 0]}
}

Output Schema

{
  "total_energy": "number (Ry)",
  "fermi_energy": "number (eV)",
  "forces": [{"atom": "number", "force": []}],
  "phonon_frequencies": ["number (cm-1)"],
  "neb_barrier": "number (eV)",
  "wannier_centers": [{"orbital": "string", "center": []}]
}