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Workflows

This section documents ReaxKit workflows. Workflows are the user-facing layer of the toolkit, exposing analysis functionality through a consistent and discoverable CLI interface.

They connect handlers and analyzers into complete, runnable tasks.

What is a workflow in ReaxKit

A workflow:

  • Parses CLI arguments
  • Loads data via one or more handlers
  • Executes analysis logic
  • Optionally plots or exports results

Most workflows follow the pattern:

reaxkit <workflow> <task> [options]

Workflow categories

ReaxKit workflows are organized into three groups:

Per-file workflows

Operate on a single ReaxFF file and provide direct access to file-specific analyses.

→ See per-file workflows

Composed workflows

Coordinate multiple files and analyses to perform higher-level scientific tasks.

→ See composed workflows

Meta workflows

Provide tooling and support utilities such as help, introspection, plotting, and media generation.

→ See meta workflows

When to start here

If you are new to ReaxKit, workflows are the best entry point: they expose most functionality without requiring Python scripting.

For lower-level APIs, see the io and analysis documentation instead.