Phone Harness
ShawnPana/phone-harness
Control the user's phone — an iPhone through the Mac's iPhone Mirroring window, an Android over adb, or a rented cloud Android: open apps, tap, type, swipe, read the screen.
A skill your agent uses when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or…
Install Quantum Espresso
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install ZimoLiao/scholaraio quantum-espresso --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/quantum-espresso .claude/skills/quantum-espresso && rm -rf skills-srcUse ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.
Claude Code skills documentation · loads skills from .claude/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .claude/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$skill-installer install https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espressoType this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install ZimoLiao/scholaraio quantum-espresso --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/quantum-espresso .agents/skills/quantum-espresso && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .agents/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install ZimoLiao/scholaraio quantum-espresso --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/quantum-espresso .cursor/skills/quantum-espresso && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .cursor/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gemini skills install https://github.com/ZimoLiao/scholaraio.git --path .claude/skills/quantum-espresso--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install ZimoLiao/scholaraio quantum-espresso --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/quantum-espresso .gemini/skills/quantum-espresso && rm -rf skills-srcUse ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.
Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .gemini/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gh skill install ZimoLiao/scholaraio quantum-espressoInstalls for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/quantum-espresso .github/skills/quantum-espresso && rm -rf skills-srcUse ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.
GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .github/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install ZimoLiao/scholaraio quantum-espresso --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/ZimoLiao/scholaraio.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/quantum-espresso .opencode/skills/quantum-espresso && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "quantum-espresso" agent skill from https://github.com/ZimoLiao/scholaraio/tree/main/.claude/skills/quantum-espresso into .opencode/skills/quantum-espresso/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "quantum-espresso", then confirm the skill loads.OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
Facts
- Skill name
quantum-espresso- GitHub stars
- 577
- Token cost
- ~1.1k tokens
- SKILL.md length
- 299 words
- Files
- 1
- Skills in repo
- 43
- Repo updated
- First seen
- Licence
- MIT
At a glance
A skill your agent uses when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or…
- Works in 5 steps: 先判断任务属于哪个程序：pw.x、ph.x、matdyn.x、q2r.x、dos.… → 写输入文件或解释参数前，先用 scholaraio toolref show… → 不确定变量归属时，先 search 再 show → …
- Working on first-principles materials calculations with Quantum ESPRESSO
- SKILL.md covers Agent 默认协议（toolref-first）, 前置条件, 何时使用 and Toolref 优先, plus 6 more sections
- Calls conda; reaches pseudo-dojo.org and materialscloud.org
What it does
Quantum Espresso is an agent skill from ZimoLiao/scholaraio. Use when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or charge density.
Its SKILL.md is about 1.1k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.
It sits in Mobile, covering Mobile testing and debugging. The repository describes itself as: Scholar All-In-One: A research infrastructure for AI agents. The licence is MIT.
When your agent uses it
- Working on first-principles materials calculations with Quantum ESPRESSO
- Band structures
- Electron-phonon coupling
Example prompts
- “/quantum-espresso”
Workflow steps
5 steps, taken from the first numbered list in SKILL.md.
- 先判断任务属于哪个程序：pw.x、ph.x、matdyn.x、q2r.x、dos.x、projwfc.x
- 写输入文件或解释参数前，先用 scholaraio toolref show qe ... 查关键变量
- 不确定变量归属时，先 search 再 show
- 如果 toolref 已能回答，就不要把 skill 当第二份参数手册
- 如果 toolref 缺页或命中不好，先继续完成用户任务，再回报这是 toolref 覆盖缺口，而不是把补文档工作甩给用户
What it can do on your machine
Read from SKILL.md and the folder at commit 777628b. It shows what the files ask for, not the result of running them.
Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
Shell commands in SKILL.md call:
conda
From the folder's file list and the shell code blocks in SKILL.md.
Network
Hosts in commands or code, which the agent is likely to contact:
pseudo-dojo.orgmaterialscloud.org
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Context cost
Quantum Espresso loads about 1.1k tokens when it runs. Until then it costs about 52 tokens; SKILL.md has 299 words of instructions outside code blocks.
Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.
Safety
Auto-check passed
The automated check found no risky patterns in SKILL.md.
Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.
SKILL.md
The full file from ZimoLiao/scholaraio at commit 777628b, republished under its MIT licence (© ZimoLiao). 299 words, ~1,074 tokens.
Download SKILL.mdSave it as
.claude/skills/quantum-espresso/SKILL.md (or your agent's skills folder).- name
- quantum-espresso
- description
- Use when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or charge density.
Quantum ESPRESSO 第一性原理计算
用 Quantum ESPRESSO 做 DFT / DFPT：基态、能带、DOS、声子、电声耦合、费米面和电荷密度分析。
本 skill 故意保持轻量：
- 它负责告诉 agent 什么时候该用 QE、标准计算链路是什么、哪些物理与数值规范不能忽略
- 它不承担输入文件字段和程序参数手册的职责
- 具体输入变量、namelist 字段、程序差异统一去查
scholaraio toolref
Agent 默认协议（toolref-first）
对 QE 问题，agent 默认按这个顺序工作：
- 先判断任务属于哪个程序：
pw.x、ph.x、matdyn.x、q2r.x、dos.x、projwfc.x - 写输入文件或解释参数前，先用
scholaraio toolref show qe ...查关键变量 - 不确定变量归属时，先
search再show - 如果
toolref已能回答，就不要把 skill 当第二份参数手册 - 如果
toolref缺页或命中不好，先继续完成用户任务，再回报这是toolref覆盖缺口，而不是把补文档工作甩给用户
这意味着：
- 普通用户不需要自己打磨 QE
toolref - agent 应优先自己查、自己判断、自己退化处理
- 只有在同一缺口反复出现时，才值得进入正式 onboarding/维护流程
前置条件
# 安装
conda install -c conda-forge qe
# 或编译 GPU 版（推荐 A100）
# 赝势下载
# PseudoDojo NC (DFPT 推荐): http://www.pseudo-dojo.org/
# SSSP Efficiency: https://www.materialscloud.org/discover/sssp验证：pw.x --version 应显示版本。GPU 版本确认 CUDA 支持。
何时使用
适合：
- 晶体材料的电子结构、能带、DOS、声子、超导、电荷密度
- 需要第一性原理精度、并能接受较高计算成本的任务
不适合：
- 需要大尺度长时间分子动力学时，优先经典 MD
- 只是想快速试错而没有结构、赝势、收敛策略时，不要直接上正式算例
Toolref 优先
当 agent 不确定 QE 输入变量、程序名、namelist 所属、默认值或适用条件时，先查 toolref。
常用查法：
scholaraio toolref search qe "wavefunction cutoff"
scholaraio toolref show qe pw ecutwfc
scholaraio toolref show qe pw occupations
scholaraio toolref show qe ph tr2_ph
scholaraio toolref show qe matdyn asr推荐习惯：
- 写
.in文件前，先查关键变量 - 不靠旧博客记忆
SYSTEM/ELECTRONS/INPUTPH字段 - 程序切换时先确认变量属于
pw.x、ph.x、matdyn.x还是别的模块
如果遇到覆盖缺口：
- 先继续用官方手册或源码文档完成任务
- 在回答里明确说明“这里使用了
toolref之外的官方文档” - 不要要求用户自己先去补齐文档层
核心工作流
知识库协作模式
- 用
scholaraio usearch "<材料名称> DFT"检索相关论文 - 从论文提取：晶体结构、交换关联泛函、k 网格、截断能、实验基准值
- 在输入文件注释中标注参数来源
- 计算完成后与实验数据（晶格常数、能带间隙、声子频率）对比
计算流程
SCF (pw.x) → 基态电荷密度
├─ NSCF (pw.x) → 能带/DOS 的本征值
│ ├─ bands.x → 能带结构后处理
│ ├─ dos.x → 态密度
│ ├─ projwfc.x → 投影态密度（轨道分辨）
│ └─ fs.x → 费米面 (.bxsf)
├─ Phonons (ph.x) → DFPT 声子计算
│ ├─ q2r.x → 实空间力常数
│ ├─ matdyn.x → 声子色散插值
│ └─ e-ph → 电声耦合 (α²F, λ, Tc)
└─ pp.x → 电荷密度/ELF 后处理建议工作流：
- 从论文或数据库确定结构、磁性、泛函、赝势候选
- 先做 SCF 与收敛测试
- 再做 NSCF / 能带 / DOS
- 需要振动性质时做 DFPT
- 需要超导分析时做电声耦合和 Tc 估算
- 最后统一和实验或文献做定量对比
关键任务类型
- 基态性质：总能、晶格常数、磁矩、应力
- 能带 / DOS / PDOS：电子结构解释
- 声子色散：动力学稳定性、软模、热性质
- 电声耦合：
alpha2f,λ,Tc - 电荷密度 / ELF / 费米面：成键与输运解释
电声耦合 & Tc
如果 ph.x 中设了 electron_phonon = 'interpolated'，会输出 alpha2f.dat（Eliashberg 谱函数）。
从 α²F(ω) 计算：
λ = 2 ∫ α²F(ω)/ω dω
ωlog = exp[(2/λ) ∫ α²F(ω) ln(ω)/ω dω]
Tc = (ωlog/1.2) × exp[-1.04(1+λ) / (λ - μ*(1+0.62λ))]Allen-Dynes 公式中 μ* = 0.10-0.15（Coulomb 伪势），必须讨论 μ 敏感性*。
典型查询点
ecutwfc,ecutrho,occupations,smearing,degaussconv_thr,mixing_betatr2_ph,ldisp,electron_phononasr与后处理程序的变量位置
这些都应该通过 toolref 查询当前版本定义。
赝势选择
| 类型 | 优点 | 缺点 | 何时用 |
|---|---|---|---|
| NC (Norm-Conserving) | DFPT 最干净 | 截断能较高 | 声子计算 |
| US (Ultrasoft) | 截断能低 | DFPT 可用但更复杂 | 大体系 SCF |
| PAW | 最准确 | QE 中 DFPT 支持有限 | 精确能带 |
科学规范：声子计算优先用 NC 赝势。
并行策略
# k 点并行（最常用）
mpirun -np 16 pw.x -npool 4 < scf.in > scf.out
# 每 pool 处理 1/4 的 k 点
# ph.x 并行
mpirun -np 16 ph.x -npool 4 < ph.in > ph.out
# 可加 -nimage 对 q 点/不可约表示并行GPU 版 pw.x：每 GPU 一个 MPI rank，-npool = N_GPU。
可视化
| 工具 | 用途 |
|---|---|
| matplotlib | 能带结构、DOS、声子色散、α²F |
| VESTA | 电荷密度/ELF 3D 等值面 |
| XCrySDen | 费米面 (.bxsf) |
| FermiSurfer | 费米面（轨道着色） |
| ifermi (Python) | 费米面（pip 可装） |
科学规范
| 检查项 | 正确做法 | 常见错误 |
|---|---|---|
| 截断能 | 收敛测试（总能 vs ecutwfc） | 用默认值不测试 |
| k 网格 | 收敛测试（金属需密集） | 网格太粗 |
| 展宽 | 金属用 MV，degauss 0.01-0.03 Ry | 用 Gaussian 展宽 |
| 赝势 | 声子用 NC（PseudoDojo） | 混用不同来源的赝势 |
| 声学求和规则 | asr = 'crystal' in matdyn.x | 声学支不归零 |
| μ* | 讨论 0.10-0.15 范围敏感性 | 固定一个值不讨论 |
| 晶格优化 | vc-relax 后再做性质计算 | 用实验晶格常数不优化 |
附加规范：
- 不要只给出“算出来了”，要报告收敛性与误差来源
- 不要把单次参数设置当金标准，收敛测试必须可追溯
- 对金属和绝缘体的展宽策略要明确区分
Agent 行为准则
- 不要凭印象写 QE 输入字段，查
toolref - 不要跳过收敛测试直接解读物理
- 不要把 DFT 数值结果当实验事实，必须说明泛函、赝势和近似
- 不要只给带图，要回到材料物理问题解释结果
© ZimoLiao, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file
Files
Just SKILL.md in .claude/skills/quantum-espresso of ZimoLiao/scholaraio.
Open the folder on GitHubat commit 777628b
Compare with similar skills
Quantum Espresso next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Quantum Espresso this skillZimoLiao/scholaraio | 577 | — | ~1.1k | Automated safety check: Pass | MIT | |
| Phone HarnessShawnPana/phone-harness | 3.2k | — | ~4.3k | Automated safety check: Pass | MIT | |
| Maa Issue Log AnalysisMaaAssistantArknights/MaaAssistantArknights | 24k | — | ~4k | Automated safety check: Pass | AGPL-3.0 | |
| Mobile QAtloncorp/tlon-apps | 107 | — | ~2.4k | Automated safety check: Pass | MIT | |
| Store Listing Screenshotstherxmv/Telegram-Themer | 119 | — | ~2.5k | Automated safety check: Pass | None | |
| Maestro ImproveReinaMacCredy/maestro | 233 | — | ~1.9k | Automated safety check: Pass | MIT |
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Questions about Quantum Espresso
What does Quantum Espresso do?
A skill your agent uses when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or…. Quantum Espresso is an agent skill from ZimoLiao/scholaraio. Use when working on first-principles materials calculations with Quantum ESPRESSO, including SCF, band structures, DOS, phonons, electron-phonon coupling, Fermi surfaces, or charge density.
When should I use Quantum Espresso?
Quantum Espresso fits situations like: working on first-principles materials calculations with Quantum ESPRESSO; band structures; electron-phonon coupling.
How do I install Quantum Espresso in Claude Code?
Run `npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a claude-code`. Or copy the skill folder (.claude/skills/quantum-espresso in ZimoLiao/scholaraio) into .claude/skills/quantum-espresso in your project. Claude Code loads it when a task matches its description.
How do I install Quantum Espresso in Codex?
Run `npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a codex`. Or copy the skill folder (.claude/skills/quantum-espresso in ZimoLiao/scholaraio) into .agents/skills/quantum-espresso in your project. Codex loads it when a task matches its description.
Can I use Quantum Espresso in Cursor, Gemini CLI or GitHub Copilot?
Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add ZimoLiao/scholaraio --skill quantum-espresso -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/quantum-espresso, .gemini/skills/quantum-espresso, .github/skills/quantum-espresso and .opencode/skills/quantum-espresso in your project.
What does Quantum Espresso need to run?
Going by SKILL.md and its folder, Quantum Espresso needs the command-line tools its instructions call (conda).
Does Quantum Espresso access the network?
SKILL.md names 2 domains. In commands or code: pseudo-dojo.org and materialscloud.org; the agent is likely to contact these when it follows the instructions. This is read from the text; nothing was executed.
Is Quantum Espresso safe to install?
Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.
What licence does Quantum Espresso use?
Quantum Espresso is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.
How many tokens does Quantum Espresso use?
About 1.1k tokens (SKILL.md is roughly 4.3k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.
What are the alternatives to Quantum Espresso?
Skills that share tags, products or a category with Quantum Espresso: Phone Harness (ShawnPana/phone-harness, 3.2k stars), Maa Issue Log Analysis (MaaAssistantArknights/MaaAssistantArknights, 24k stars), Mobile QA (tloncorp/tlon-apps, 107 stars) and Store Listing Screenshots (therxmv/Telegram-Themer, 119 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Quantum Espresso?
ZimoLiao (a GitHub user) maintains it in ZimoLiao/scholaraio, which has 577 GitHub stars. The repository holds 43 skills in this directory. The repository was last updated on September 25, 2026.
Source: ZimoLiao/scholaraio on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.