Agent skill

Quantum Espresso

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations.

AGPL-3.0Auto-check passedMobile

Install Quantum Espresso

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/qe .claude/skills/quantum-espresso && rm -rf skills-src

Use ~/.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/

Paste into Claude Code

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe

Type 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.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/qe .agents/skills/quantum-espresso && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/qe .cursor/skills/quantum-espresso && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/qe

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/qe .gemini/skills/quantum-espresso && rm -rf skills-src

Use ~/.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/

Paste into Gemini CLI

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso

Installs 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).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/qe .github/skills/quantum-espresso && rm -rf skills-src

Use ~/.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/

Paste into GitHub Copilot

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG quantum-espresso --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/qe .opencode/skills/quantum-espresso && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "quantum-espresso" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe 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: 205
Token cost: ~978 tokens
SKILL.md length: 285 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations.

Works in 4 steps: Verify structure → Create workflow → Add QE task → …
The user requests QE
SKILL.md covers When to Use, Prerequisites, Workflow Steps and Input File Template — SCF, plus 3 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Quantum Espresso is an agent skill from Hello-QM/catgo-LRG. Generate and manage Quantum ESPRESSO (pw.x) DFT calculations. Use when the user requests QE, Quantum ESPRESSO, pw.x, or plane-wave pseudopotential calculations outside VASP.

Its SKILL.md is about 980 tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts. Compatibility notes: Requires Quantum ESPRESSO installed on the HPC target. Pseudopotential files (UPF) must be available in the configured pseudodir.

It sits in Mobile, covering Mobile testing and debugging. The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user requests QE
Quantum ESPRESSO
Plane-wave pseudopotential calculations outside VASP

Example prompts

“/quantum-espresso”

Requirements

Compatibility (from SKILL.md): Requires Quantum ESPRESSO installed on the HPC target. Pseudopotential files (UPF) must be available in the configured pseudo_dir.

Workflow steps

4 steps, taken from the step headings in SKILL.md.

Verify structure
Create workflow
Add QE task
Submit

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. 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
No scripts in the folder and no shell commands in SKILL.md.
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
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.
Compatibility
Requires Quantum ESPRESSO installed on the HPC target. Pseudopotential files (UPF) must be available in the configured pseudo_dir.
From compatibility in the SKILL.md frontmatter.

Context cost

Quantum Espresso loads about 978 tokens when it runs. Until then it costs about 48 tokens; SKILL.md has 285 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~48
When it runs · the whole SKILL.md, loaded when a task matches: ~978

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 Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 285 words, ~978 tokens.

Download SKILL.mdSave it as .claude/skills/quantum-espresso/SKILL.md (or your agent's skills folder).

name: quantum-espresso
description: Generate and manage Quantum ESPRESSO (pw.x) DFT calculations. Use when the user requests QE, Quantum ESPRESSO, pw.x, or plane-wave pseudopotential calculations outside VASP.
compatibility: Requires Quantum ESPRESSO installed on the HPC target. Pseudopotential files (UPF) must be available in the configured pseudo_dir.

Quantum ESPRESSO (pw.x)

When to Use

User explicitly requests Quantum ESPRESSO / QE / pw.x
User needs norm-conserving or ultrasoft pseudopotentials (not PAW-only like VASP)
User wants open-source plane-wave DFT
User needs ph.x phonon calculations (hand off to analysis/phonopy/SKILL.md for post-processing)

Prerequisites

QE binaries (pw.x, pp.x) accessible on HPC
Pseudopotential library (SSSP or PseudoDojo recommended) in a known directory
Structure loaded in viewer — verify with catgo_view(action="get_state")

Workflow Steps

1. Verify structure

catgo_view(action="get_state")

2. Create workflow

catgo_workflow_engine(action="create", params={"name": "QE relaxation - TiO2"})

3. Add QE task

CatGo does not yet have a native QE engine. Use task_type: "shell" with input file generation.

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "shell",
  "name": "qe_relax",
  "command": "pw.x -in relax.in > relax.out",
  "input_files": {
    "relax.in": "<pw.x input content>"
  },
  "system_name": "TiO2_relax"
})

When a @register_engine("qe") is added to CatGo, use task_type: "geo_opt" with software: "qe" instead.

4. Submit

catgo_workflow_engine(action="submit", params={"workflow_id": "wf_xxx"})

Input File Template — SCF

&CONTROL
  calculation = 'scf'
  pseudo_dir  = './pseudo/'
  outdir      = './tmp/'
  tprnfor     = .true.
  tstress     = .true.
/
&SYSTEM
  ibrav       = 0
  nat         = <natoms>
  ntyp        = <ntypes>
  ecutwfc     = 60.0
  ecutrho     = 480.0
  occupations = 'smearing'
  smearing    = 'mv'
  degauss     = 0.02
/
&ELECTRONS
  conv_thr    = 1.0d-6
  mixing_beta = 0.3
/
ATOMIC_SPECIES
  <element>  <mass>  <element>.UPF
CELL_PARAMETERS angstrom
  <a1x> <a1y> <a1z>
  <a2x> <a2y> <a2z>
  <a3x> <a3y> <a3z>
ATOMIC_POSITIONS angstrom
  <element> <x> <y> <z>
K_POINTS automatic
  <k1> <k2> <k3> 0 0 0

Parameter Guidance

Parameter	Typical value	Notes
ecutwfc	40-80 Ry	Depends on pseudopotential; SSSP suggests per-element values
ecutrho	4-12x ecutwfc	NC: 4x, US: 8-12x
conv_thr	1.0d-6	SCF convergence; tighten to 1.0d-8 for phonons
mixing_beta	0.3-0.7	Lower for metals/magnetic systems
K_POINTS	auto from cell	~0.03 A^-1 spacing, Gamma for molecules
smearing	'mv'	Marzari-Vanderbilt cold smearing; use 'gaussian' for insulators

Relaxation-Specific Parameters

Add to input for geometry optimization:

&CONTROL
  calculation = 'relax'    ! ions only
  ! or 'vc-relax'          ! ions + cell
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL                      ! only for vc-relax
  cell_dynamics = 'bfgs'
  press = 0.0
/

Use relax for slabs (fixed cell), vc-relax for bulk
For slabs: constrain bottom atoms with if_pos flags (0 = fixed)

Common Pitfalls

ecutrho too low for US pseudopotentials — NC needs 4x ecutwfc, US needs 8-12x. Check pseudopotential header.
Mixing divergence for metals — reduce mixing_beta to 0.1-0.2 and try mixing_mode = 'local-TF'
Wrong ibrav — always use ibrav = 0 with explicit CELL_PARAMETERS to avoid ambiguity
Missing pseudo files — ensure UPF filenames match ATOMIC_SPECIES exactly (case-sensitive)
Slab vacuum too thin — need at least 15 A vacuum; add assume_isolated = '2D' for 2D corrections
K-points along vacuum direction — slabs must use k3=1 (single k-point in z)

Files

Just SKILL.md in .claude/skills/qe of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

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.

Quantum Espresso compared with similar skills
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Questions about Quantum Espresso

What does Quantum Espresso do?

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations. Quantum Espresso is an agent skill from Hello-QM/catgo-LRG.x) DFT calculations.

When should I use Quantum Espresso?

Quantum Espresso fits situations like: the user requests QE; quantum ESPRESSO; plane-wave pseudopotential calculations outside VASP.

How do I install Quantum Espresso in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill quantum-espresso -a claude-code`. Or copy the skill folder (.claude/skills/qe in Hello-QM/catgo-LRG) 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 Hello-QM/catgo-LRG --skill quantum-espresso -a codex`. Or copy the skill folder (.claude/skills/qe in Hello-QM/catgo-LRG) 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 Hello-QM/catgo-LRG --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?

SKILL.md names no scripts, command-line tools or credentials: Quantum Espresso is instructions for the agent only. Compatibility (from SKILL.md): Requires Quantum ESPRESSO installed on the HPC target. Pseudopotential files (UPF) must be available in the configured pseudo_dir. .

Does Quantum Espresso access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. 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 AGPL-3.0 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 978 tokens (SKILL.md is roughly 3.9k 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: Orca iOS Simulator Control (stablyai/orca, 88k stars), UI Kitten Showcase QA (akveo/react-native-ui-kitten, 11k stars), Apple Crash Log .NET Symbolication (dotnet/skills, 5.6k stars) and Mobilerun Docs Reference (droidrun/mobilerun, 9.6k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Quantum Espresso?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Quantum Espresso

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Compatibility

Context cost

Safety

SKILL.md

Quantum ESPRESSO (pw.x)

When to Use

Prerequisites

Workflow Steps

1. Verify structure

2. Create workflow

3. Add QE task

4. Submit

Input File Template — SCF

Parameter Guidance

Relaxation-Specific Parameters

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Related

Questions about Quantum Espresso