Summary Workflow

CLI namespace: reaxkit summary <task> [flags]

summary.txt analysis workflow for ReaxKit.

This workflow provides tools for reading, analyzing, and visualizing data from ReaxFF summary.txt files, which contain per-iteration thermodynamic and simulation summary quantities.

It supports: - Extracting a selected summary column (with alias support) as a function of iteration, frame index, or physical time. - Converting the x-axis between iteration, frame, and time using control-file metadata. - Selecting subsets of frames for focused analysis. - Plotting summary quantities, saving figures, or exporting the processed data to CSV using standardized output paths.

The workflow is designed for quick inspection and post-processing of ReaxFF summary outputs, enabling reproducible analysis of thermodynamic and simulation-wide properties.

Available tasks

get

Examples

• reaxkit summary get --yaxis E_pot --xaxis time --plot
• reaxkit summary get --file summary.txt --yaxis T --xaxis iter --frames 0:400:5 --save summary_T_vs_iter.png --export summary_T_vs_iter.csv

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to summary file
--xaxis {time,iter,frame}	X-axis domain (default: time)
--yaxis YAXIS	Y-axis feature/column (aliases allowed, e.g., 'E_potential' → 'E_pot')
--frames FRAMES	Frames to select: 'start:stop[:step]' or 'i,j,k' (default: all)
--plot	Show the plot interactively.
--save SAVE	Save the plot to a file (without showing). Provide a path.
--export EXPORT	Export the data to CSV. Provide a path.