Addmol Generator Engine Utility

ReaxFF addmol file generation utilities.

This module provides deterministic helpers for generating or writing default ReaxFF addmol.bgf and addmol.vel files from canonical templates.

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: AddmolGeneratorSpec

Represent AddmolGeneratorSpec.

Public class used by ReaxFF generator components.

Fields

template_text : str Dataclass field. vel_template_text : str Dataclass field.

Function: gen_template_addmol

Gen template addmol.

Parameters:

Name	Type	Description	Default
out_path	str | Path	Input parameter.	'addmol.bgf'
spec	AddmolGeneratorSpec	Input parameter.	DEFAULT_ADDMOL_SPEC

Returns:

Type	Description
Path	Return value.

Examples:

# Example
gen_template_addmol(...)