Vregime Generator

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.

Typical use cases include:

• creating a valid sample vregime.in file for new simulations
• inspecting column layout and formatting rules for volume schedules
• using a template as a starting point for custom volume/strain protocols

write_sample_vregime(out_path='vregime.in', *, n_rows=5)

Write a sample vregime.in file with fixed-width, left-aligned columns.

Works on

ReaxFF volume-regime input — vregime.in

Parameters:

Name	Type	Description	Default
out_path	str or Path	Output file path for the generated vregime file.	'vregime.in'
n_rows	int	Number of example data rows to write.	5

Returns:

Type	Description
None	Writes a formatted vregime.in file to disk.

Examples:

>>> from reaxkit.io.generators.vregime_generator import write_sample_vregime
>>> write_sample_vregime("vregime.in", n_rows=3)