Tregime Workflow
CLI namespace: reaxkit tregime <task> [flags]
Temperature-regime (tregime) workflow for ReaxKit.
This workflow provides a utility for generating sample tregime.in files,
which define temperature schedules used in ReaxFF molecular dynamics
simulations.
It supports:
- Writing a correctly formatted tregime.in file with fixed-width columns.
- Controlling the number of temperature-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 temperature-regime input files for testing, prototyping, and reproducible simulation setup.
Available tasks
gen
Examples
reaxkit tregime genreaxkit tregime gen --rows 5
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--out OUT |
Output tregime filename or path. If not provided, writes to reaxkit_outputs/tregime/tregime.in |
--rows ROWS |
Number of sample rows to write. |