How do I install the Fair Simulation Packager skill?

Run npx skillmds@latest add zuoguyoupan2023/fair-simulation-packager in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is Fair Simulation Packager safe to use?

This skill has not completed SkillMD's automated safety review yet. Capability flags: executes scripts. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with Fair Simulation Packager?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is Fair Simulation Packager free to use?

Yes. Installing skills from SkillMD is free, and the skill stays under its author's original license.

Who published Fair Simulation Packager?

zuoguyoupan2023 (@zuoguyoupan2023) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Fair Simulation Packager by zuoguyoupan2023

Name: Fair Simulation Packager
Rating: 4.5 (4 reviews)
Author: zuoguyoupan2023

Fair Simulation Packager

Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine versions, structure identifiers, provenance, and NOMAD/OPTIMADE/Materials Project friendly metadata. Use before publishing, sharing, archiving, or handing simulation results to another agent.

File contents

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 emits:

manifest
file_inventory
missing_files
fair_checks
recommended_next_steps

Workflow

python3 skills/data-management/fair-simulation-packager/scripts/fair_packager.py \
  --project-name al-cu-diffusion \
  --engine LAMMPS \
  --inputs in.lammps,data.lmp \
  --outputs log.lammps,traj.dump \
  --units energy=eV,length=angstrom,time=ps \
  --structure-id local:alcu-cell-001 \
  --json

Use --out manifest.json only when the user wants a manifest file written.

Error Handling

Missing files are reported in missing_files; invalid unit fields or unsafe paths stop with exit code 2.

Limitations

This skill creates a metadata manifest. It does not upload to NOMAD, Materials Project, or an OPTIMADE provider.

Security

File paths are read only for metadata and SHA-256 hashing.
The script rejects control characters and oversized files above 500 MB.
Optional manifest writing is restricted to the requested output path.
The skill uses Bash only to run the bundled script.

References

See references/fair_manifest.md for recommended manifest fields.

Version History

1.0.0: Initial FAIR simulation packaging skill.

---name: fair-simulation-packagerdescription: Create FAIR-minded reproducibility bundles for materials simulations by collecting input/output file inventories, hashes, units, engine versions, structure identifiers, provenance, and NOMAD/OPTIMADE/Materials Project friendly metadata. Use before publishing, sharing, archiving, or handing simulation results to another agent.---# FAIR Simulation Packager## GoalBuild 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` emits:- `manifest`- `file_inventory`- `missing_files`- `fair_checks`- `recommended_next_steps`## Workflow```bashpython3 skills/data-management/fair-simulation-packager/scripts/fair_packager.py \ --project-name al-cu-diffusion \ --engine LAMMPS \ --inputs in.lammps,data.lmp \ --outputs log.lammps,traj.dump \ --units energy=eV,length=angstrom,time=ps \ --structure-id local:alcu-cell-001 \ --json```Use `--out manifest.json` only when the user wants a manifest file written.## Error HandlingMissing files are reported in `missing_files`; invalid unit fields or unsafe paths stop with exit code 2.## LimitationsThis skill creates a metadata manifest. It does not upload to NOMAD, Materials Project, or an OPTIMADE provider.## Security- File paths are read only for metadata and SHA-256 hashing.- The script rejects control characters and oversized files above 500 MB.- Optional manifest writing is restricted to the requested output path.- The skill uses `Bash` only to run the bundled script.## References- See `references/fair_manifest.md` for recommended manifest fields.## Version History- 1.0.0: Initial FAIR simulation packaging skill.

Frequently asked questions