Lammps Router

What it does

When your agent uses it

• The user requests LAMMPS with a specific potential type (DeePMD
• Tasks that involve Physical and earth sciences

Example prompts

• “/lammps-router”

Requirements

• Compatibility (from SKILL.md): Requires LAMMPS installed on HPC. Specific packages must be compiled in depending on the force field (e.g., DEEPMD for DeePMD, REAXFF for ReaxFF).

Workflow steps

5 steps, taken from the first numbered list in SKILL.md.

1. 1Always specify units — LAMMPS has multiple unit systems. DeePMD uses metal, ReaxFF uses real.
2. 2Timestep must match units — metal: 1 fs = 0.001 ps; real: 1 fs.
3. 3Dump trajectory — always include dump command for trajectory output.
4. 4Thermo output — always include thermo and thermo_style for monitoring.
5. 5Restart files — write restart files periodically for long simulations.

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 LAMMPS installed on HPC. Specific packages must be compiled in depending on the force field (e.g., DEEPMD for DeePMD, REAXFF for ReaxFF).

  From compatibility in the SKILL.md frontmatter.

Context cost

Lammps Router loads about 468 tokens when it runs. Until then it costs about 43 tokens; SKILL.md has 156 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it

~43

When it runs · the whole SKILL.md, loaded when a task matches

~468

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

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). 156 words, ~468 tokens.

name

lammps-router

description

Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).

compatibility

Requires LAMMPS installed on HPC. Specific packages must be compiled in depending on the force field (e.g., DEEPMD for DeePMD, REAXFF for ReaxFF).

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "md",
  "software": "lammps",
  "structure": "<json>",
  "temperature": 300,
  "timestep": 1.0,
  "nsteps": 100000,
  "system_name": "Cu_melt"
})

© Hello-QM, AGPL-3.0. 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/lammps of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b