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IO (Input/Output)

This section documents ReaxKit’s I/O layer, responsible for reading, parsing, and generating ReaxFF-related files.

The IO layer is intentionally analysis-free:

  • It parses raw files into structured data
  • It cleans and normalizes formats
  • It exposes consistent access patterns for analyzers and workflows

The IO API is split into three parts:

Handlers

File readers that parse ReaxFF input/output files into pandas DataFrames and optional per-frame structures.

  • One handler per file type (e.g. xmolout, fort.7, fort.73)
  • No plotting or physics logic
  • Designed to be composable and reusable

➡️ See handlers/

Generators

Writers that create ReaxFF-compatible input files such as control, geo, eregime, tregime, and related configuration files.

  • Deterministic and reproducible file generation
  • Often driven by YAML or CLI inputs
  • Do not execute simulations

➡️ See generators/

Base Interfaces

Shared abstractions and conventions used by all IO components.

  • Common parsing lifecycle
  • Metadata handling
  • Error and path management

➡️ See base.md