Agent skill

Catgo Workflow

Create and manage computational chemistry workflows with CatGo.

AGPL-3.0Auto-check passedResearch & Science

Install Catgo Workflow

skills CLI

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

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG catgo-workflow --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/server/catgo/workflow .claude/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .claude/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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/server/catgo/workflow

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 catgo-workflow -a codex

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG catgo-workflow --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/server/catgo/workflow .agents/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .agents/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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 catgo-workflow -a cursor

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG catgo-workflow --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/server/catgo/workflow .cursor/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .cursor/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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 server/catgo/workflow

--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 catgo-workflow -a gemini-cli

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG catgo-workflow --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/server/catgo/workflow .gemini/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .gemini/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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 catgo-workflow

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 catgo-workflow -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/server/catgo/workflow .github/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .github/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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 catgo-workflow -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 catgo-workflow --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/server/catgo/workflow .opencode/skills/catgo-workflow && 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 "catgo-workflow" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow into .opencode/skills/catgo-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "catgo-workflow", 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: catgo-workflow
GitHub stars: 205
Token cost: ~960 tokens
SKILL.md length: 228 words
Files: 40
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Create and manage computational chemistry workflows with CatGo.

Research & Science work in your project
SKILL.md covers Quick Start — Python API, Available Task Types, Key Parameters and Output References, plus 1 more section
Runs Python scripts from its folder

What it does

Catgo Workflow is an agent skill from Hello-QM/catgo-LRG. Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.

Its SKILL.md is about 960 tokens, which your agent loads only when the skill is triggered. The skill folder holds 40 other files (for example `__init__.py`, `builtins.py` and `builtins_impl.py`).

It sits in Research & Science. 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

Research & Science work in your project

Example prompts

“/catgo-workflow”

Requirements

Python 3

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
Ships script files (Python, from the files we listed), which the agent can run.
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.

Context cost

Catgo Workflow loads about 960 tokens when it runs. Until then it costs about 55 tokens; SKILL.md has 228 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~55
When it runs · the whole SKILL.md, loaded when a task matches: ~960

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). 228 words, ~960 tokens.

Download SKILL.mdSave it as .claude/skills/catgo-workflow/SKILL.md (or your agent's skills folder). This skill also uses 39 other files; get the full folder from GitHub.

name: catgo-workflow
description: Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.

CatGo Workflow Skill

Quick Start — Python API

python

from catgo.workflow import Workflow
from catgo.workflow.builtins import geo_opt, freq, gibbs_energy

wf = Workflow("RuO2 OER")

# Input structure
slab = wf.add_task("structure_input", structure=structure_json)

# Geometry optimization → Frequency → Gibbs Energy
opt = wf.add_task(geo_opt, structure=slab.output.structure, ENCUT=520, system_name="*OH")
frq = wf.add_task(freq, structure=opt.output.structure, system_name="*OH",
                   freeze_mode="layers", freeze_layers=4)
gib = wf.add_task(gibbs_energy, energy=opt.output.energy,
                   frequencies=frq.output.frequencies, system_name="*OH")

wf.submit()  # Engine picks it up automatically

HPC Confirmation Gate: By default, HPC tasks pause at PENDING_REVIEW after local preprocessing completes, so users can verify structures and parameters before spending HPC resources. Users confirm via the frontend "Confirm & Submit" button (per-task or "Confirm All"). To skip this gate, call wf.submit(auto_submit=True).

HPC Confirmation Required: Before calling wf.submit() or catgo_workflow_engine(action="submit"), you MUST ask the user which HPC cluster to use and confirm job parameters (partition, account, walltime, ntasks). These can be set per-task via add_task params. Never submit without user confirmation.

Available Task Types

HPC Calculations

geo_opt — Geometry optimization (VASP/CP2K/ORCA/MLP)
single_point — Single point energy (VASP/CP2K/ORCA)
freq — Vibrational frequencies (VASP/CP2K/ORCA)
cell_opt — Cell optimization (VASP/CP2K)
md — Molecular dynamics (VASP/CP2K/LAMMPS/MLP)
ts_search — Transition state search (Sella/ORCA NEB-TS)

Local Analysis

gibbs_energy — G = E_DFT + ZPE - TS
free_energy_diagram — Plot reaction energy diagram
dos_analysis — Density of states analysis
charge_analysis — Bader charge analysis

Structure Building

structure_input — Provide input structure
slab_gen — Generate surface slab
adsorbate_place — Place adsorbate on surface

Key Parameters

VASP

software="vasp", ENCUT, EDIFF, EDIFFG, NSW, ISIF, IBRION
ISMEAR, SIGMA, ISPIN, NCORE, KPAR

Frequency

freeze_mode: "none", "layers", "z_range", "element", "indices", "manual"
freeze_layers: number of bottom layers to freeze
freeze_z_below: freeze atoms below this z coordinate (Angstrom)

Gibbs Energy

phase: "adsorbed" (harmonic) or "gas" (ideal gas)
temperature: K (default 298.15)
freq_cutoff: cm-1 (default 50, for adsorbed phase)

Output References

Connect tasks by passing .output.key:

python

opt.output.structure   # optimized structure
opt.output.energy      # DFT energy (eV)
frq.output.frequencies # vibrational frequencies
frq.output.zpe         # zero-point energy
gib.output.gibbs       # Gibbs free energy

Workflow Patterns

OER Overpotential

python

for ads in ["OH", "O", "OOH"]:
    opt = wf.add_task(geo_opt, structure=slab.output.structure,
                      system_name=f"*{ads}")
    frq = wf.add_task(freq, structure=opt.output.structure,
                      freeze_mode="layers", freeze_layers=4)
    gib = wf.add_task(gibbs_energy, energy=opt.output.energy,
                      frequencies=frq.output.frequencies, phase="adsorbed")

Convergence Test

python

for encut in [400, 500, 600, 700]:
    wf.add_task(single_point, structure=struct.output.structure,
                ENCUT=encut, system_name=f"ENCUT={encut}")

Files

SKILL.md and 39 other files in server/catgo/workflow of Hello-QM/catgo-LRG.

SKILL.md
__init__.py
builtins.py
builtins_impl.py
config.py
db.py
engine/__init__.py
engine/advancer.py
engine/ai_diagnosis.py
engine/batch_submitter.py
engine/broadcast.py
engine/collector.py
engine/control_flow.py
engine/engine_builtins.py
engine/engine_registry.py
engine/error_handler.py
engine/hpc_utils.py
engine/job_script.py
engine/lifecycle.py
engine/orca_progress.py
… and 20 more

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Catgo Workflow 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.

Catgo Workflow compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Catgo Workflow this skillHello-QM/catgo-LRG	205	—	~960	Automated safety check: Pass	AGPL-3.0	16 days ago
Hypothesis Generationspacering-net/codeg	3.8k	15 repos	~3.6k	Automated safety check: Notes	MIT	yesterday
GitHub Deep Researchbytedance/deer-flow	83k	5 repos	~1.3k	Automated safety check: Pass	MIT	today
Nature Paper CardYuan1z0825/nature-skills	46k	2 repos	~2.1k	Automated safety check: Pass	Apache-2.0	yesterday
Read arXiv Paperkarpathy/nanochat	58k	2 repos	~494	Automated safety check: Pass	MIT	1 mo ago
Content Research Writerweapp-tailwindcss/weapp-tailwindcss	1.9k	25 repos	~3.5k	Automated safety check: Pass	MIT	today

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Questions about Catgo Workflow

What does Catgo Workflow do?

Create and manage computational chemistry workflows with CatGo. Catgo Workflow is an agent skill from Hello-QM/catgo-LRG. Create and manage computational chemistry workflows with CatGo.

When should I use Catgo Workflow?

Catgo Workflow fits situations like: research & Science work in your project.

How do I install Catgo Workflow in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill catgo-workflow -a claude-code`. Or copy the skill folder (server/catgo/workflow in Hello-QM/catgo-LRG) into .claude/skills/catgo-workflow in your project. Claude Code loads it when a task matches its description.

How do I install Catgo Workflow in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill catgo-workflow -a codex`. Or copy the skill folder (server/catgo/workflow in Hello-QM/catgo-LRG) into .agents/skills/catgo-workflow in your project. Codex loads it when a task matches its description.

Can I use Catgo Workflow 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 catgo-workflow -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/catgo-workflow, .gemini/skills/catgo-workflow, .github/skills/catgo-workflow and .opencode/skills/catgo-workflow in your project.

What does Catgo Workflow need to run?

Going by SKILL.md and its folder, Catgo Workflow needs Python for the scripts in its folder. Our summary lists: Python 3.

Does Catgo Workflow 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 Catgo Workflow 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 Catgo Workflow use?

Catgo Workflow 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 Catgo Workflow use?

About 960 tokens (SKILL.md is roughly 3.8k 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 Catgo Workflow?

Skills that share tags, products or a category with Catgo Workflow: Hypothesis Generation (spacering-net/codeg, 3.8k stars), GitHub Deep Research (bytedance/deer-flow, 83k stars), Nature Paper Card (Yuan1z0825/nature-skills, 46k stars) and Read arXiv Paper (karpathy/nanochat, 58k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Catgo Workflow?

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 Catgo Workflow

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

CatGo Workflow Skill

Quick Start — Python API

Available Task Types

HPC Calculations

Local Analysis

Structure Building

Key Parameters

VASP

Frequency

Gibbs Energy

Output References

Workflow Patterns

OER Overpotential

Convergence Test

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Related

Questions about Catgo Workflow