Fort73 Workflow

CLI namespace: reaxkit fort73 <task> [flags]

Energy-output workflow for ReaxKit (fort.73 / energylog / fort.58).

This workflow provides tools for reading, visualizing, and exporting energy and thermodynamic data produced by ReaxFF simulations, as stored in fort.73, energylog, or fort.58 files.

It supports: - Extracting individual or all available energy terms (e.g. Ebond, Eangle, Etot) as functions of iteration, frame index, or physical time. - Converting the x-axis between iteration, frame, and time using the associated control file. - Plotting selected energy components or saving them as image files. - Exporting energy data to CSV for downstream analysis or comparison across simulation runs.

The workflow is designed for rapid inspection of ReaxFF energy evolution, stability, and convergence behavior.

Available tasks

get

Examples

• reaxkit fort73 get --yaxis Ebond --xaxis time --plot
• reaxkit fort73 get --yaxis all --xaxis time --save reaxkit_outputs/fort73/

Options

if yaxis=all)

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to fort.73 / energylog file
--yaxis YAXIS	Energy column (e.g. Ebond) or 'all'
--xaxis {iter,frame,time}	X-axis type
--control CONTROL	Control file (used when xaxis=time)
--export EXPORT	Path to export CSV (x + selected y columns)
--save SAVE	Path to save plot image (suffix _
--plot	If set, generate plot(s).