materials-simulation-skills
Portable skills that equip AI agents with materials simulation expertise.
View on GitHub Updated 2026-06-16
What is materials-simulation-skills?
Materials Simulation Skills packages domain knowledge into reusable folders containing instructions, Python scripts, and references. These components activate automatically when an agent encounters relevant tasks such as time-step selection or mesh quality assessment.
Each skill includes tested code that produces reproducible outputs for common numerical challenges in scientific computing. The repository organizes content across core methods, workflow automation, HPC considerations, and data handling to support end-to-end simulation projects.
Researchers and engineers who regularly run materials simulations benefit most. The skills reduce repeated explanations and help agents apply established practices consistently across sessions and tools.
What you can build with materials-simulation-skills
Stability verification
An agent loads the numerical-stability skill to evaluate CFL conditions for an advection problem and returns a clear stability assessment with recommended time-step limits.
Convergence analysis
Using the convergence-study skill, the agent performs Richardson extrapolation on grid results and computes grid convergence index values for publication-ready reporting.
Batch campaign setup
The simulation-orchestrator skill guides parameter sweeps, manages job submission, and aggregates outputs from multiple runs into structured result files.
Install materials-simulation-skills
Quick start
git clone https://github.com/HeshamFS/materials-simulation-skills.git
cd materials-simulation-skills
pip install -e ".[dev]"- 1Clone the repository from GitHub to your local machine.
- 2Ensure Python 3.10 or later is installed along with required scientific packages.
- 3Place the skills directory in a location accessible to your chosen AI coding agent.
- 4Configure the agent to discover and load skills from the provided path.
- 5Test by asking the agent to apply a specific skill such as numerical-stability on sample input.
materials-simulation-skills: pros & cons
Pros
- +Supplies validated scripts that reduce manual verification steps.
- +Covers a broad range of numerical and workflow competencies in one package.
- +Works across many popular AI coding interfaces without custom integration.
- +Includes extensive test coverage for reliability.
Cons
- –Requires initial setup and path configuration for each agent environment.
- –Focused primarily on materials and numerical domains rather than general tasks.
- –No pre-built package installer means manual cloning and dependency handling.
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Frequently asked questions
The skills work with Claude Code, Gemini CLI, Cursor, VS Code Copilot, and over twenty other compatible agents listed on agentskills.io.
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