Agent skill

Vasp Router

Route VASP calculation requests to the correct task type. An agent skill from Hello-QM/catgo-LRG.

AGPL-3.0Auto-check passed

Install Vasp Router

skills CLI

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

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

GitHub CLI

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

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 vasp-router -a codex

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

GitHub CLI

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

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

GitHub CLI

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

--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 vasp-router -a gemini-cli

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

GitHub CLI

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

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 vasp-router -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/skills/vasp .github/skills/vasp-router && 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 "vasp-router" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/vasp into .github/skills/vasp-router/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-router", 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 vasp-router -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 vasp-router --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/skills/vasp .opencode/skills/vasp-router && 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 "vasp-router" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/vasp into .opencode/skills/vasp-router/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "vasp-router", 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: vasp-router
GitHub stars: 205
Token cost: ~1.2k tokens
SKILL.md length: 364 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Route VASP calculation requests to the correct task type. An agent skill from Hello-QM/catgo-LRG.

Works in 6 steps: POTCAR selection → ENCUT selection → K-points → …
SKILL.md covers Routing Table, VASP-Specific Policies —…, Config Defaults (from… and Quick Examples, plus 2 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Vasp Router is an agent skill from Hello-QM/catgo-LRG. Route VASP calculation requests to the correct task type. Enforces VASP-specific policies for POTCAR, ENCUT, k-points, and slab handling.

Its SKILL.md is about 1.2k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

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.

Example prompts

“/vasp-router”

Requirements

Python 3

Workflow steps

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

POTCAR selection
ENCUT selection
K-points
ISPIN for magnetic systems
Slab calculations — frozen layers
Dispersion corrections

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 (its code samples are python and yaml).
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

Vasp Router loads about 1.2k tokens when it runs. Until then it costs about 37 tokens; SKILL.md has 364 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~37
When it runs · the whole SKILL.md, loaded when a task matches: ~1.2k

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). 364 words, ~1,195 tokens.

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

name: vasp-router
description: Route VASP calculation requests to the correct task type. Enforces VASP-specific policies for POTCAR, ENCUT, k-points, and slab handling.

VASP Router

Route VASP requests to the appropriate sub-skill based on the calculation type.

Routing Table

User intent	Route to
Geometry optimization, relaxation, structural optimization	`relax/SKILL.md`
Single point energy, SCF calculation	`static/SKILL.md`
Density of states (DOS, PDOS, d-band center)	`dos/SKILL.md`
Band structure, electronic bands	`band/SKILL.md`
Vibrational frequencies, ZPE, thermodynamics	`freq/SKILL.md`
Ab initio molecular dynamics (AIMD)	`md/SKILL.md`

VASP-Specific Policies — ALWAYS enforce these

1. POTCAR selection

POTCAR is handled automatically by the HPC engine based on the structure's elements. You do NOT need to specify POTCAR files. The engine uses the recommended POTCARs (e.g., Ti_pv, O, Ru_pv).

If the user requests specific POTCARs (e.g., _sv variants), pass them via:

python

wf.add_task(geo_opt, structure=s, POTCAR_MAP={"Ti": "Ti_sv", "O": "O"})

2. ENCUT selection

Default: 520 eV (suitable for most oxide catalysts).

Guidelines:

Bulk metals: 400-520 eV usually sufficient
Oxides and surfaces: 520 eV recommended
Convergence tests: test 400, 450, 500, 550, 600 eV
If user specifies ENCUT, respect it without question

3. K-points

K-points are auto-generated from the structure's cell dimensions. Override with:

python

wf.add_task(geo_opt, structure=s, KPOINTS=[4, 4, 1])  # Gamma-centered

Slab guideline: use [N, N, 1] where N gives ~0.03 A^-1 spacing in-plane.

4. ISPIN for magnetic systems

Default: ISPIN=1 (non-spin-polarized).

Set ISPIN=2 for:

Transition metals: Fe, Co, Ni, Mn, Cr
Their oxides: Fe2O3, CoO, NiO, MnO2
Any system where user mentions magnetism or spin

python

wf.add_task(geo_opt, structure=s, ISPIN=2, MAGMOM="5*4.0 10*0.6")

Show full SKILL.md (159 more words)Show less

5. Slab calculations — frozen layers

For surface slabs, ALWAYS freeze bottom layers:

python

# Typical 4-layer slab: freeze bottom 2 layers
wf.add_task(geo_opt, structure=slab,
            ISIF=2,           # Fix cell shape (mandatory for slabs)
            selective_dynamics=True,
            freeze_layers=2)  # Freeze bottom 2 layers

Rules:

ISIF must be 2 for slabs (never 3 — that allows cell shape change)
Freeze at least the bottom half of slab layers
Adsorbate atoms are always free to move

6. Dispersion corrections

For adsorption studies, consider DFT-D3:

python

wf.add_task(geo_opt, structure=s, IVDW=11, LDAU=False)

Only add if user requests it or the system involves weak interactions (physisorption, vdW heterostructures).

Config Defaults (from ~/.catgo/config.yaml)

These are the system defaults. Only specify parameters that differ:

yaml

defaults.vasp:
  ENCUT: 520
  EDIFF: 1e-5
  PREC: Accurate
  ALGO: Fast
  ISMEAR: 0
  SIGMA: 0.05
  LREAL: Auto
  NELM: 200
  ISPIN: 1
  LORBIT: 11
  LWAVE: False
  LCHARG: False
  NCORE: 4

Quick Examples

Bulk relaxation

python

wf.add_task(geo_opt, structure=bulk_json, ISIF=3, system_name="bulk_TiO2")

Slab relaxation with frozen layers

python

wf.add_task(geo_opt, structure=slab_json, ISIF=2,
            freeze_layers=2, system_name="TiO2_110_slab")

Single point after relaxation

python

opt = wf.add_task(geo_opt, structure=s, system_name="opt")
sp = wf.add_task("single_point", structure=opt.output.structure, system_name="SP")

Full OER chain (per adsorbate)

python

opt = wf.add_task(geo_opt, structure=s, ISIF=2, freeze_layers=2, system_name="*OH")
frq = wf.add_task(freq, structure=opt.output.structure,
                  freeze_mode="layers", freeze_layers=4, system_name="*OH")
gib = wf.add_task(gibbs_energy, energy=opt.output.energy,
                  frequencies=frq.output.frequencies, system_name="*OH")

MCP Workflow Creation

catgo_workflow_engine(action="create", params={"name": "VASP relaxation"})
# → {"workflow_id": "wf_xxx"}

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "geo_opt",
  "software": "vasp",
  "structure": "<json>",
  "ISIF": 2,
  "system_name": "slab_relax"
})

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

Common Mistakes to Avoid

Using ISIF=3 for slabs (allows cell to change shape — unphysical for surfaces)
Forgetting to freeze bottom slab layers (all atoms relax toward vacuum)
Using ISMEAR=0 for metals (should use ISMEAR=1, SIGMA=0.2 for metals)
Setting LREAL=.FALSE. for large cells >200 atoms (use LREAL=Auto)
Not setting ISPIN=2 for magnetic systems (wrong energetics)

Files

Just SKILL.md in server/catgo/workflow/skills/vasp of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Vasp Router 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.

Vasp Router compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Vasp Router this skillHello-QM/catgo-LRG	205	—	~1.2k	Automated safety check: Pass	AGPL-3.0	18 days ago
Router Onweave-os/router	5.6k	—	~169	Automated safety check: Pass	Apache-2.0	today
Acp Routeropenclaw/openclaw	392k	—	~2.4k	Automated safety check: Pass	MIT	today
Router Offweave-os/router	5.6k	—	~183	Automated safety check: Pass	Apache-2.0	today
OmniRoute Routing CLIdiegosouzapw/OmniRoute	75k	—	~342	Automated safety check: Pass	MIT	today
OmniRoute Combo Routingdiegosouzapw/OmniRoute	75k	—	~2.1k	Automated safety check: Pass	MIT	today

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Questions about Vasp Router

What does Vasp Router do?

Route VASP calculation requests to the correct task type. An agent skill from Hello-QM/catgo-LRG. Vasp Router is an agent skill from Hello-QM/catgo-LRG. Route VASP calculation requests to the correct task type.

How do I install Vasp Router in Claude Code?

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

How do I install Vasp Router in Codex?

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

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

What does Vasp Router need to run?

SKILL.md names no scripts, command-line tools or credentials: Vasp Router is instructions for the agent only. Our summary lists: Python 3.

Does Vasp Router 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 Vasp Router 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 Vasp Router use?

Vasp Router 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 Vasp Router use?

About 1.2k tokens (SKILL.md is roughly 4.8k 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 Vasp Router?

Skills that share tags, products or a category with Vasp Router: Router On (weave-os/router, 5.6k stars), Acp Router (openclaw/openclaw, 392k stars), Router Off (weave-os/router, 5.6k stars) and OmniRoute Routing CLI (diegosouzapw/OmniRoute, 75k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Vasp Router?

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 Vasp Router

Facts

At a glance

What it does

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

VASP Router

Routing Table

VASP-Specific Policies — ALWAYS enforce these

1. POTCAR selection

2. ENCUT selection

3. K-points

4. ISPIN for magnetic systems

5. Slab calculations — frozen layers

6. Dispersion corrections

Config Defaults (from ~/.catgo/config.yaml)

Quick Examples

Bulk relaxation

Slab relaxation with frozen layers

Single point after relaxation

Full OER chain (per adsorbate)

MCP Workflow Creation

Common Mistakes to Avoid

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Vasp Router