Material-MC documentation

Welcome to the documentation for the Material-MC project.

Contents:

• Architecture Overview
  • High-level flow
  • Core data structures
  • Hamiltonian and updates
  • Parallelization model
  • Configuration boundaries
  • Key entry points and files
  • Design notes for agents
• Ba2NiIrO6 Tutorial
  • Prerequisites
  • Example files
  • Run the simulation
  • Check outputs
  • What to tune next
• How to Configure input.toml
  • Overview
  • A complete template
  • Section-by-section guide
  • Practical tuning workflow
• How to Read log.txt
  • Where log.txt comes from
  • What you should check first
  • Main sections in log.txt
  • Typical troubleshooting workflow
  • Quick command examples
  • KH validation checklist (lightweight and reproducible)
• Understanding Output Files
  • Output summary
  • Where each file is written
  • Thermodynamic table (output.txt)
  • Spin structure files (XSF)
  • Quick checks after a run
  • Useful commands