Lammps Workflows

Use when the task involves LAMMPS atomistic simulation workflows, including input script creation, minimize, NVT, NPT, and restart setups, force-field and data-file checks, log.lammps review, restart handling, and scheduler scripts.

29 stars 2 forksProductivity & Notes

Install

skills CLI (Claude Code, Cursor, Codex and more)

npx skills add chatmaterials/lammps-workflows --skill lammps-workflows

Manual install

git clone --depth 1 https://github.com/chatmaterials/lammps-workflows.git /tmp/lammps-workflows
mkdir -p ~/.claude/skills
cp -r /tmp/lammps-workflows/. ~/.claude/skills/lammps-workflows

Personal skills live in ~/.claude/skills. Use .claude/skills in a project folder to share a skill with your team.

From the SKILL.md

# LAMMPS Workflows

This skill handles practical LAMMPS setup, review, and restart tasks. Use it when the request is about `LAMMPS`, `in.lammps`, `log.lammps`, force-field wiring, data files, or thermostat and barostat workflows.

## When to use

Use this skill when the request mentions or implies:

- `LAMMPS`, `in.lammps`, `log.lammps`, `read_data`, `pair_style`, `pair_coeff`, `thermo`
- minimization, equilibration, `NVT`, `NPT`, restart files, or scheduler scripts
- classical MD or atomistic simulation setup, not plane-wave DFT

## Operating stance

Prioritize missing information in this order:

1. simulation intent: minimize, NVT, NPT, or restart
2. units, atom style, and force-field family
3. structure source: `read_data`, `read_restart`, or generated structure
4. temperature, pressure, timestep, and run length
5. scheduler and MPI or OpenMP layout

Never silently invent:

- a force field for a chemistry-sensitive system
- unit systems or atom styles without saying so
- whether long-range electrostatics, constraints, or special fixes are required
- whether a restart file is compatible with changed force-field definitions

## Workflow

### 1. Classify the request

- **Setup**: create or edit `in.lammps`, run scripts, and a stage layout.
- **Review**: inspect an existing LAMMPS directory and summarize status.
- **Recovery**: diagnose input, force-field, or runtime issues and propose the smallest safe correction.

### 2. Gather the minimum viable context

Read the full skill on GitHub

Details

Skill name: lammps-workflows
Repository: chatmaterials/lammps-workflows
License: MIT
Repo updated: 10 March 2026

FAQ

What does the Lammps Workflows skill do?

How do I install the Lammps Workflows skill?

skills CLI (Claude Code, Cursor, Codex and more): npx skills add chatmaterials/lammps-workflows --skill lammps-workflows. Skills go in ~/.claude/skills (personal) or .claude/skills (project), and Claude loads them automatically when a task matches the description.

Is Lammps Workflows popular?

It lives in chatmaterials/lammps-workflows, which has 29 GitHub stars and 2 forks.

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