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lammps-workflows

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

chatmaterials/lammps-workflowscommunitylistedunreviewed
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Set up

Skills are installed by placing their folder where your agent loads skills.

Download ZIP from GitHub Open the repository

The download comes from github.com/chatmaterials/lammps-workflows itself, not from our server, so what you get is exactly what its author published.

Install instructions come from the README

Skills do not use an MCP config. Follow the steps in the README below.

README

synced Oct 17, 2026

lammps-workflows

CI Release

Standalone skill for LAMMPS input creation, force-field wiring checks, log review, and restart handling.

What This Skill Covers

  • minimize, nvt, npt, and restart workflow skeletons
  • checks for missing data-file and force-field placeholders
  • quick summaries from log.lammps
  • recovery recommendations for NaN thermo states, missing structure files, and force-field placeholders
  • conservative scheduler-script generation for Slurm and PBS

What It Does Not Do

  • it does not guess a force field for chemistry-sensitive systems
  • it does not hide unit-system or atom-style assumptions
  • it does not claim restarts are valid after a changed force field

Install

npx skills add chatmaterials/lammps-workflows -g -y

Local Validation

python3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/make_lammps_inputs.py /tmp/lammps-test --task nvt --scheduler none
python3 scripts/check_lammps_job.py /tmp/lammps-test
python3 scripts/recommend_lammps_recovery.py fixtures/nan-thermo
python3 scripts/export_recovery_plan.py fixtures/nan-thermo
python3 scripts/export_status_report.py fixtures/nan-thermo
python3 scripts/export_input_suggestions.py fixtures/nan-thermo
python3 scripts/run_regression.py

First Release Checklist

  1. Initialize a fresh repository from this directory.
  2. Run the local validation commands from this directory.
  3. Commit the repo root as the first release candidate.
  4. Tag the first release, for example v0.1.0.

Suggested First Commit

git init
git add .
git commit -m "Initial release of lammps-workflows"
git tag v0.1.0
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