用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
直接命令不会经过审查 Prompt；运行前请先检查来源。
npx skills add https://github.com/a5c-ai/babysitter --skill quantum-espresso-executor命令会保持在同一行。复制前请横向滚动并检查完整内容。
想先保存到本地？可下载 SkillsMP 当前能够提供的文件。
基于 SOC 职业分类
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| name | quantum-espresso-executor |
| description | Quantum ESPRESSO calculation skill for DFT simulations with pseudopotential management |
| allowed-tools | ["Read","Write","Glob","Grep","Bash"] |
| metadata | {"specialization":"nanotechnology","domain":"science","category":"computational","priority":"high","phase":6,"tools-libraries":["Quantum ESPRESSO","QE-tools","Wannier90"]} |
| graph | {"domains":["domain:nanotechnology"],"skillAreas":["skill-area:mathematical-reasoning","skill-area:physics-simulation","skill-area:data-analysis"],"workflows":["workflow:experiment-design"],"roles":["role:research-engineer"]} |
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.
Input Preparation
Calculation Types
Post-Processing
{
"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]}
}
{
"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": []}]
}