Fort76 Workflow

CLI namespace: reaxkit fort76 <task> [flags]

fort.76 restraint-analysis workflow for ReaxKit.

This workflow provides tools for reading, visualizing, and exporting data from ReaxFF fort.76 files, which record restraint targets and actual values during MD or minimization runs.

It supports: - Extracting and plotting a single restraint-related column versus iteration, frame index, or physical time. - Comparing restraint target and actual values for a selected restraint index as a function of iteration, frame, or time. - Converting the x-axis between iteration, frame, and time using the associated control file. - Saving plots to disk or exporting data to CSV using standardized output paths.

The workflow is intended for diagnosing restraint behavior, convergence, and stability in constrained ReaxFF simulations.

Available tasks

get

Examples

• reaxkit fort76 get --ycol E_res --xaxis time --save E_res_vs_time.png
• reaxkit fort76 get --ycol r1_actual --xaxis frame --export r1_actual_vs_frame.csv

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to fort.76 file.
--xaxis {iter,frame,time}
--control CONTROL	Needed for --xaxis time.
--plot	Show plot interactively.
--save SAVE	Path to save plot image.
--export EXPORT	Path to export CSV data.
--title TITLE
--xlabel XLABEL
--ylabel YLABEL
--ycol YCOL	Column to plot/export (aliases allowed).

respair

Examples

• reaxkit fort76 respair --restraint 2 --xaxis time --control control --save r2_vs_time.png

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to fort.76 file.
--xaxis {iter,frame,time}
--control CONTROL	Needed for --xaxis time.
--plot	Show plot interactively.
--save SAVE	Path to save plot image.
--export EXPORT	Path to export CSV data.
--title TITLE
--xlabel XLABEL
--ylabel YLABEL
--restraint RESTRAINT	Restraint index (1-based).