Vregime Workflow
CLI namespace: reaxkit vregime <task> [flags]
Volume-regime (vregime) workflow for ReaxKit.
This workflow provides a utility for generating sample vregime.in files,
which define volume or pressure control schedules used in ReaxFF simulations.
It supports:
- Writing a correctly formatted vregime.in file with fixed-width columns.
- Controlling the number of volume-regime rows written to the file.
- Automatically selecting a standardized output location when no explicit
output path is provided.
The workflow is intended to simplify creation of valid volume-regime input files for testing, prototyping, and reproducible ReaxFF simulation setup.
Available tasks
gen
Examples
reaxkit vregime genreaxkit vregime gen --rows 3
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--out OUT |
Output vregime filename or path. If not provided, writes to reaxkit_outputs/vregime/vregime.in |
--rows ROWS |
Number of sample rows to write. |