Documentation

Welcome to the documentation for the mdse package.

Contents:

• User’s Manual
  • Introduction
  • Physical properties:
  • Installation
    • Requirements
    • Installation from source
  • Quick Start
  • Set up your own server
  • OPTIMADE rest api
    • Example:
  • Run simulations from a sqlite database
    • Example of yaml
  • Visualize results
  • CLI Usage
    • Basic usage
    • Commands
  • Library Usage
    • Example
  • Workflows
  • Troubleshooting
    • Common Issues
    • Logging / Debug Mode
  • FAQ
  • Version Compatibility
  • Changelog
  • License
  • Credits:
  • Contact / Support
• Technical Documentation
  • Introduction
  • Architecture & Tech Stack
    • Simulation Engine
    • Data Management
    • Parallelization
  • System Overview
  • Simulation Workflow
    • 1. Configuration (CLI)
    • 2. Initialization & Parsing
    • 3. Execution
    • 4. Calculation & Analysis
    • 5. Storage
  • References
• Example
• Changelog
  • Version 1.0.0 (2025-12-12)
    • Added
    • Changed
  • Version 0.2.0 (2025-11-12)
    • Added
    • Changed
  • Version 0.1.0 (2025-10-20)
    • Added
  • Older Versions
• Licensing
  • Important License Exception
  • License

mdse	Molecular Dynamics Simulation Environment
httk4mdse

Indices and tables

• Index

• Module Index

• Search Page