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Composed Workflows

This section documents composed workflows in ReaxKit. Composed workflows orchestrate multiple handlers and analyses to perform higher-level tasks that reflect real scientific use cases, based on composed analyzers.

They are typically the entry point when a task cannot be completed from a single ReaxFF file alone.

What makes a workflow “composed”

A composed workflow:

  • Uses multiple ReaxFF files
  • Coordinates several handlers and analyzers
  • Encodes a complete analysis pipeline
  • Exposes a single, user-facing CLI command

Typical examples include: - Coordinate + connectivity–based analyses - Energy–volume or stress–strain pipelines - Local or cluster-resolved property calculations

How composed workflows are used

From the CLI, composed workflows look just like per-file ones:

reaxkit <workflow> <task> [options]

Internally, they: 1. Load multiple files via handlers 2. Run one or more analyses 3. Optionally plot or export results

What each workflow page documents

Each composed workflow page usually includes:

  • Scientific objective
  • Required input files
  • High-level data flow
  • Available tasks and CLI usage
  • Output formats (plots, CSV, etc.)

When to use composed workflows

Use composed workflows when your analysis depends on: - Structural context - Connectivity or clustering - Multiple physical observables combined

If your task only needs one file, see per-file workflows instead.

Composed workflows represent the end-to-end analysis layer of ReaxKit, bridging raw ReaxFF outputs to physically meaningful results.