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Control Generator

ReaxFF control file generation utilities.

This module provides deterministic helpers for writing a default ReaxFF control input file from a canonical, aligned template.

Typical use cases include:
  • generating a baseline control file for new run directories
  • ensuring consistent spacing/alignment across generated inputs
  • writing a known-good template for tutorials and examples

write_control_template(out_path='control')

Write the default ReaxFF control file template to disk.

This function writes a fully populated ReaxFF control-file template (general, MD, MM, FF-optimization, and outdated sections) to disk, preserving the exact spacing and alignment of the canonical template.

Works on

None — writes a ReaxFF control input file

Parameters:

Name Type Description Default
out_path str | Path

Output file path to write (default: "control"). Parent directories are created automatically if they do not exist.

 'control'

Returns:

Type Description
Path

The resolved path of the written control file.

Examples:

>>> from reaxkit.io.generators.control_generator import write_control_template
>>> p = write_control_template("run_001/control")
>>> p.name
'control'