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chatmaterials/lammps-workflows

Agent skill for LAMMPS simulation setup, force-field checks, restarts, and scheduler scripts.

Engineering

History

Review weekly changes to SKILL.md before updating. Dates mark the weeks in which we observed each version; checks apply to the recorded commits.

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SKILL.md

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Verified commit a7f3b82c445c67aae1ad10d9de98a8e53bd2fc9b

30GitHub stars
1star in 7 days
1skill in this repository
0commits in 30 days

Heat

1.7
  • Star growth, last 7 daysNot available
  • Star growth, last 24 hoursNot available
  • Rank movement, last 7 daysNot available
  • Commits, last 30 daysNot available
  • Accounts asking about it through MCP, last 7 daysNot available
  • Hot votes this weekNot available

Heat never changes the order by stars, and sponsorship never touches it. How heat works

Stars over time

Oct 25, 2026Nov 3, 202630

30-day change not yet available: not enough history.

Individual skills in this repository

How it works

lammps-workflows

When your agent uses it

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.

What it loads into context

Frontmatter

63 tokens

Always available to the agent

SKILL.md

888 tokens

When the skill is activated

Reference documents

1,316 tokens

Loaded on request

Token counts are estimates. Scripts run separately; they are not counted as reference context.

The playbook

  1. When to use
  2. Operating stance
  3. Workflow
  4. Guardrails
  5. Quality bar

Scripts executed separately

  • scripts/check_lammps_job.py
  • scripts/export_input_suggestions.py
  • scripts/export_recovery_plan.py
  • scripts/export_status_report.py
  • scripts/make_lammps_inputs.py
  • scripts/recommend_lammps_recovery.py
  • scripts/run_regression.py
  • scripts/summarize_lammps_log.py

Files

  • .github/CODEOWNERSasset15 bytes
  • .github/ISSUE_TEMPLATE/bug_report.mddoc440 bytes
  • .github/ISSUE_TEMPLATE/config.ymlasset45 bytes
  • .github/ISSUE_TEMPLATE/feature_request.mddoc459 bytes
  • .github/dependabot.ymlasset118 bytes
  • .github/pull_request_template.mddoc230 bytes
  • .github/workflows/ci.ymlasset647 bytes
  • .gitignoreasset34 bytes
  • LICENSEasset1,080 bytes
  • README.mddoc2,011 bytes
  • SKILL.mdcore3,842 bytes
  • SKILL.mdcore3,842 bytes
  • agents/openai.yamlasset230 bytes
  • fixtures/completed/in.lammpsasset180 bytes
  • fixtures/completed/log.lammpsasset122 bytes
  • fixtures/completed/system.dataasset29 bytes
  • fixtures/nan-thermo/in.lammpsasset164 bytes
  • fixtures/nan-thermo/log.lammpsasset99 bytes
  • fixtures/nan-thermo/system.dataasset29 bytes
  • references/failure-modes.mddoc649 bytes
  • references/force-fields.mddoc617 bytes
  • references/lammps.mddoc994 bytes
  • references/schedulers.mddoc369 bytes
  • scripts/check_lammps_job.pyruns2,336 bytes
  • scripts/export_input_suggestions.pyruns2,694 bytes
  • scripts/export_recovery_plan.pyruns1,490 bytes
  • scripts/export_status_report.pyruns2,286 bytes
  • scripts/make_lammps_inputs.pyruns7,828 bytes
  • scripts/recommend_lammps_recovery.pyruns4,172 bytes
  • scripts/run_regression.pyruns5,370 bytes
  • scripts/summarize_lammps_log.pyruns2,460 bytes
Read 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
View the complete source on GitHub

Skills included

  • lammps-workflows

Repository facts

License
MIT
Created
Mar 10, 2026
Last pushed
Mar 10, 2026
Forks
2
Open issues
0
Project activity
Slowing

Before you install

Local scripts

Automated signals, not a guarantee

Checked Nov 6, 2026

Not fully analyzed: some files were too long, unreadable or missing. This never lowers the level.

Show 1 note
  • SKILL.md:1 Analysis incomplete: Referenced executable target unavailable; not analyzed
Show all 9 signals by file

README.md

  • Network accessline 3
    [![CI](https://img.shields.io/github/actions/workflow/status/chatmaterials/lammps-workflows/ci.yml?branch=main&label=CI)](https://github.com/chatmaterials/lammps-workflows/actions/workflows/ci.yml) [![Release](https://img.shields.io/github/

scripts/check_lammps_job.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/export_input_suggestions.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/export_recovery_plan.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/export_status_report.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/make_lammps_inputs.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/recommend_lammps_recovery.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/run_regression.py

  • Executable scriptline 1
    #!/usr/bin/env python3

scripts/summarize_lammps_log.py

  • Executable scriptline 1
    #!/usr/bin/env python3

How the signals fit together

Facts from a static read of the files at the pinned commit. They describe what the code does, not why.

Signal confidence: 9 facts

Works with

Agent compatibility, from the files in this repository
AgentStatusEvidenceInstall to
Claude CodeCompatibleStandard SKILL.md SKILL.md.claude/skills/<skill-name>/
CodexCompatibleStandard SKILL.md SKILL.md.agents/skills/<skill-name>/
CursorCompatibleStandard SKILL.md SKILL.md.cursor/skills/<skill-name>/
Gemini CLICompatibleStandard SKILL.md SKILL.md.gemini/skills/<skill-name>/
GitHub CopilotCompatibleStandard SKILL.md SKILL.md.github/skills/<skill-name>/
OpenCodeCompatibleStandard SKILL.md SKILL.md.opencode/skills/<skill-name>/
  • Native The repository ships a manifest, folder or frontmatter field for this agent.
  • Compatible A standard SKILL.md that this agent can read.
  • Unknown No evidence either way.

Derived automatically from paths, manifests and frontmatter. Not tested on each agent.

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