Vregime Generator Engine Utility

Volume-regime (vregime.in) file generators.

This module provides utilities for generating ReaxFF vregime.in files, which define how simulation cell dimensions and angles are modified over time 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: VRegimeSampleSpec

Represent VRegimeSampleSpec.

Public class used by ReaxFF generator components.

Fields

n_rows : int Dataclass field.

Function: gen_template_vregime

Gen template vregime.

Parameters:

Name	Type	Description	Default
out_path	str | Path	Input parameter.	'vregime.in'
n_rows	int	Keyword-only parameter.	5

Returns:

Type	Description
Path	Return value.

Examples:

# Example
gen_template_vregime(...)