Skip to content

ReaxKit Documentation

ReaxKit is a Python toolkit for parsing, analyzing, and visualizing ReaxFF simulations. It provides a clean separation between file I/O, analysis routines, and CLI workflows, making it easy to go from raw ReaxFF outputs to scientific insight.

Getting started

If you are new to ReaxKit, start here:

  • Installation – Install ReaxKit and its dependencies
  • Quickstart – First steps with handlers, analyzers, and workflows
  • Tutorials – End-to-end, example-driven guides

Core concepts

ReaxKit follows a simple, layered mental model that mirrors how scientists think about simulations:

📂 I/O handlers

Parse raw ReaxFF files into clean, structured data.

  • xmolout, fort.7, fort.74, and more

→ I/O API

📊 Analysis routines

Reusable, file-agnostic analysis functions built on top of handlers for scripting and CLI use.

  • Connectivity, coordination, electrostatics, etc.

→ Analysis API

🔁 Workflows (CLI)

User-facing commands that combine I/O + analysis + plotting.

  • reaxkit xmolout get …

→ Workflows API

ReaxKit mental model

Examples

Runnable Python examples showing typical usage patterns:

  • Basic xmolout parsing
  • Combined xmolout + fort.7 analysis
  • Plotter meta workflows

→ Examples

Reference material

Background documentation on ReaxFF input/output formats:

  • Input files (control, eregime, etc.)
  • Output files (xmolout, fort.*, summaries)

→ ReaxFF Reference

Templates & contributing

For developers extending ReaxKit:

  • Handler, analyzer, and workflow templates
  • Docstring conventions and style guides

→ File templates
→ Contributing

Design philosophy

  • Explicit over implicit
  • File-format fidelity
  • Minimal magic, maximal inspectability
  • CLI and Python API are equally first-class

If you’re unsure where to go next, the Tutorials are the best entry point.