Control Workflow

CLI namespace: reaxkit control <task> [flags]

Control-file workflow for ReaxKit.

This workflow provides utilities for inspecting and generating ReaxFF control files, which define global simulation settings such as MD/energy-minimization parameters, output frequencies, and algorithmic options.

It supports: - Querying individual control keys (e.g. nmdit, iout2) from an existing control file, with optional section filtering. - Generating a complete default control file containing all standard sections and recommended default values.

The workflow is designed to make control-file management transparent, scriptable, and reproducible from the command line.

Available tasks

get

Examples

• reaxkit control get nmdit
• positional arguments:
• key Control key to look up, e.g. 'nmdit'.

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to control file (default: 'control').
--section SECTION	Optional control section (general, md, mm, ff, outdated).

make

Examples

• reaxkit control make
• reaxkit control make --output control

Options

Flag	Description
-h, --help	show this help message and exit
--output OUTPUT	Output path for the generated control file (default: 'control').