fair-simulation-packager

fair-simulation-packager is a skill for Claude Code from HeshamFS/materials-simulation-skills. It costs 64 tokens per session (2,422 once invoked), scanned A, original, Apache-2.0.

A guide for packaging materials-science simulation files into a reproducibility bundle. It records what was run, the input and output files, file hashes, units, software versions, structure identifiers, and provenance.

In plain words
What is it for?
Use it before publishing, sharing, archiving, or handing over simulations run with tools such as LAMMPS, VASP, or MOOSE, including results linked to Materials Project, NOMAD, OPTIMADE, CIF, or POSCAR records.
Why use it?
It helps another person understand, verify, or repeat a simulation instead of receiving files without enough context.

Skill for Claude Code

Written for Claude Code: allowed-tools in frontmatter.

Part of the reproducible-campaigns plugin — 8 skills shipped together , and of full

Good fit Use it before publishing, sharing, archiving, or handing over simulations run with tools such as LAMMPS, VASP, or MOOSE, including results linked to Materials Project, NOMAD, OPTIMADE, CIF, or POSCAR records.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/heshamfs/materials-simulation-skills/fair-simulation-packager
Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add HeshamFS/materials-simulation-skills --skill fair-simulation-packager
Clone the repo
git clone --depth 1 https://github.com/HeshamFS/materials-simulation-skills

Made for: Claude Code.

Or install reproducible-campaigns, the plugin that ships this one along with the rest of its 8 skills.

Its marketplace also offers this one on its own, as the plugin data-management/plugin install data-management after adding the marketplace above.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for fair-simulation-packager

README.md
[![agentmods](https://agentmods.dev/badge/skills/heshamfs/materials-simulation-skills/fair-simulation-packager.svg)](https://agentmods.dev/skills/heshamfs/materials-simulation-skills/fair-simulation-packager)
Your own site
<a href="https://agentmods.dev/skills/heshamfs/materials-simulation-skills/fair-simulation-packager"><img src="https://agentmods.dev/badge/skills/heshamfs/materials-simulation-skills/fair-simulation-packager.svg" alt="Measured on agentmods" height="20"></a>
Per session 64 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 2,422 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 1 finding. A grade says what 26 rules found in the file — not that it is safe.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00064 $0.02422
Opus 5 $0.00032 $0.01211
Sonnet 5 $0.00013 $0.00484
Haiku 4.5 $0.00006 $0.00242

Measured 8d ago against content hash 4abc6b0c6d27, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-08, from the pricing page.

Security

Grade A, and why

fair-simulation-packager scanned grade A with 1 finding against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 8d ago.

The scan reads SKILL.md. This mod also ships 1 executable file (scripts/fair_packager.py), listed below but not scanned — reading those needs a real analyzer, not pattern matching.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Runs shell commandslowCapability

Expected in a hook, worth knowing in a rule or an instructions file.

- No `eval`, `exec`, `os.system`, or `subprocess` calls; the script does not shell out and
skills/data-management/fair-simulation-packager/SKILL.md · 187 lines

How it starts

The opening of the file, as written. The whole thing — 187 lines — stays where its author put it; the contents beside it link to each section on GitHub.

FAIR Simulation Packager

Goal

Build a minimal reproducibility manifest for materials simulation results so another person or agent can understand what was run, with which inputs, and how outputs should be interpreted.

Requirements

  • Python 3.10+
  • No external dependencies
  • Works on Linux, macOS, and Windows

Inputs to Gather

Input Description Example
Project name Human-readable bundle name al-cu-diffusion-study
Engine Simulation code LAMMPS, VASP, MOOSE
Input files Files needed to rerun in.lammps,data.lmp
Output files Files needed to verify results log.lammps,traj.dump
Structure ID Database or local identifier mp-149
Units Field/unit mapping energy=eV,length=angstrom

Decision Guidance

  • Always include input files, output files, code version, and units.
  • Include hashes for every file that exists locally.
  • Include structure identifiers when using Materials Project, NOMAD, OPTIMADE, CIF, POSCAR, or internal database records.
  • Record missing files as warnings instead of silently dropping them.

Script Outputs

scripts/fair_packager.py --json prints an envelope with two top-level keys:

  • inputs: the parsed CLI arguments echoed back (note: inputs.inputs is the raw comma-separated string passed via --inputs, not the per-file records).
  • results: contains a single key manifest.

results.manifest contains these fields:

  • project_name, engine, engine_version, structure_id, units
  • file_inventory with inputs and outputs, each a list of per-file records (path, exists, and when the file exists, size_bytes and sha256)
  • missing_files: paths that do not exist on disk
  • provenance (working_directory, manifest_schema)
  • fair_checks: has_inputs, has_outputs, has_units, has_engine_version, and has_hashes_for_existing_files (true/false, or null when no files exist so the check is not applicable)
  • recommended_next_steps

Read the full file on GitHub · 187 lines

Files

What ships with it

9 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 8d ago First seen · 187 lines · 64 tokens per session scan A 4abc6b0c6d27

Subscribe to this mod's changes

fair-simulation-packager is a skill published in the GitHub repository HeshamFS/materials-simulation-skills (66 stars, last pushed 2mo ago), licensed Apache-2.0. It adds 64 tokens to every session and 2,422 once invoked, about $0.0003 per session on Opus 5. A static security scan graded it A with 1 finding (runs shell commands). No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

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