Fort78 Workflow
CLI namespace: reaxkit fort78 <task> [flags]
fort.78 electric-field output workflow for ReaxKit.
This workflow provides tools for reading, visualizing, and exporting data from
ReaxFF fort.78 files, which record time-dependent electric-field–related
quantities during simulations with applied external fields.
It supports:
- Extracting a single electric-field or related scalar component (e.g.
E_field_x) as a function of iteration, frame index, or physical time.
- Converting the x-axis between iteration, frame, and time using the associated
control file when required.
- Plotting the selected quantity, saving figures to disk, or exporting the data
to CSV using standardized output paths.
The workflow is intended for analysis of electric-field protocols, field-driven responses, and post-processing of ReaxFF simulations involving external fields.
Available tasks
get
Examples
reaxkit fort78 get --xaxis time --yaxis E_field_x --save E_field_x.png --export E_field_x.csv
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.78 file |
--yaxis YAXIS |
Name of the fort.78 yaxis to extract (e.g., 'E_field_x') |
--xaxis {iter,frame,time} |
X-axis for plotting/export (default: iter). 'time' may require a control file. |
--control CONTROL |
Path to control file (only used when --xaxis time). |
--plot |
Show a plot in a window |
--save SAVE |
Save plot to a path or directory |
--export EXPORT |
Export data to CSV at this path |