Tregime Generator Engine Utility

Temperature-regime (tregime.in) file generators.

This module provides utilities for generating ReaxFF tregime.in files, which define temperature control zones and thermostat parameters used during molecular dynamics simulations.

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: TRegimeSampleSpec

Represent TRegimeSampleSpec.

Public class used by ReaxFF generator components.

Fields

n_rows : int Dataclass field.

Function: gen_template_tregime

Gen template tregime.

Parameters:

Name	Type	Description	Default
out_path	str | Path	Input parameter.	'tregime.in'
n_rows	int	Keyword-only parameter.	3

Returns:

Type	Description
Path	Return value.

Examples:

# Example
gen_template_tregime(...)