Eregime Workflow

CLI namespace: reaxkit eregime <task> [flags]

Electric-field regime (eregime) workflow for ReaxKit.

This workflow provides tools to read, analyze, visualize, and generate eregime.in files, which define time- or iteration-dependent electric-field schedules in ReaxFF simulations.

It supports: - Extracting electric-field components (e.g. E1, E2) versus iteration, frame, or physical time, with optional plotting and CSV export. - Selecting subsets of data by frame ranges for focused analysis. - Generating new eregime.in files using standard field profiles, including sinusoidal waves, smooth pulses, or user-defined analytic functions.

The workflow is designed to bridge ReaxFF electric-field protocols with analysis and visualization, enabling reproducible setup and interpretation of field-driven simulations.

Available tasks

gen

Examples

• reaxkit eregime gen sin --output eregime_sin.in --max-magnitude 0.004 --step-angle 0.05 --iteration-step 500 --num-cycles 2 --direction z --V 1
• reaxkit eregime gen pulse --output eregime_pulse.in --amplitude 0.003 --width 50 --period 200 --slope 20 --iteration-step 250 --num-cycles 5 --direction z --V 1
• reaxkit eregime gen func --output eregime_func.in --expr '0.003*cos(2*pi*t/100)' --t-end 1000 --dt 1 --iteration-step 250 --direction z --V 1
• positional arguments:
• {sin,pulse,func}

Options

Flag	Description
-h, --help	show this help message and exit

get

Examples

• reaxkit eregime get --column E1 --xaxis time --export eregime_E1_vs_time.csv --save eregime_E1_vs_time.png

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to eregime.in file
--column COLUMN	Y column to extract (aliases supported, e.g., E, E1, E2, direction, direction1, direction2)
--xaxis {iter,frame,time}	X axis for the output: 'iter' (default), 'frame', or 'time' (needs --control)
--control CONTROL	Control file used to convert iteration → time when --xaxis time (default: control)
--frames FRAMES	Row selector (position-based): 'start:stop[:step]' or 'i,j,k' (default: all rows)
--plot	Show the plot interactively.
--save SAVE	Save the plot image to this path.
--export EXPORT	Export data CSV to this path.