Charges Generator Engine Utility

ReaxFF charges file generation utilities.

This module provides deterministic helpers for generating or writing a default ReaxFF charges input file from a canonical template.

Usage context

• Template generation: Produce canonical text payloads for ReaxFF artifacts.
• File writing: Persist generated outputs to disk with stable formatting.
• Workflow integration: Support higher-level ReaxKit workflow commands.

Class: ChargesGeneratorSpec

Represent ChargesGeneratorSpec.

Public class used by ReaxFF generator components.

Fields

template_text : str Dataclass field.

Function: gen_template_charges

Gen template charges.

Parameters:

Name	Type	Description	Default
out_path	str | Path	Input parameter.	'charges'
spec	ChargesGeneratorSpec	Input parameter.	DEFAULT_CHARGES_SPEC

Returns:

Type	Description
Path	Return value.

Examples:

# Example
gen_template_charges(...)