quantum-espresso-executor
Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
Profile →npx skills add a5c-ai/babysitter --skill quantum-espresso-executor --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# 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 1. **Input Preparation** - Generate input files - Select pseudopotentials - Set k-point grids 2. **Calculation Types** - SCF for ground state - Phonon for vibrational - NEB for barriers 3. **Post-Processing** - Extract band structure - Calculate Wannier functions - Analyze phonon dispersions ## Process Integration - DFT Calculation Pipeline for Nanomaterials - Multiscale Modeling Integration ## Input Schema ```json { "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 ```json { "total_energy": "number (Ry)", "fermi_energy": "number (eV)", "force
- Purpose
- Capabilities
- Usage Guidelines
- QE Calculation Workflow
- Process Integration
- Input Schema
- Output Schema
What does the quantum-espresso-executor skill do?
Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management
How do I install it?
Run `npx skills add a5c-ai/babysitter --skill quantum-espresso-executor --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From a5c-ai/babysitter, a repository with 1,642 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.