Materials Simulation Skills

Materials Simulation Skills

[](https://github.com/heshamfs/materials-simulation-skills/actions/workflows/ci.yml) [](LICENSE) [](https://agentskills.io) [](https://www.python.org/)

**Open-source [Agent Skills](https://agentskills.io) for computational materials science and numerical simulation workflows.**

Give your AI coding agent domain expertise in numerical methods, simulation best practices, and scientific computing -- without re-explaining the same concepts every session. Skills are portable across Claude Code, Codex, Gemini CLI, Cursor, VS Code Copilot, and [20+ other compatible tools](https://agentskills.io).

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Table of Contents

• The Problem
• The Solution
• What's Inside
  • Core Numerical Skills
  • Simulation Workflow Skills
  • HPC Deployment Skills
  • Ontology Skills
• How Skills Work
• Security
• Quick Start
• Adding Skills to Your Agent
  • Claude Code
  • Gemini CLI
  • OpenAI Codex
  • VS Code / GitHub Copilot
  • Cursor
  • Other Agents
• Repository Layout
• Contributing
• License
• Acknowledgements

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The Problem

Simulation engineers repeat the same guidance to AI agents constantly: *"Check the CFL number before running," "Use Richardson extrapolation for grid convergence," "Exit code 2 means bad input."* General-purpose agents lack the domain knowledge to run reliable numerical simulations without heavy hand-holding.

The Solution

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