Fort83 Workflow
CLI namespace: reaxkit fort83 <task> [flags]
fort.83 post-processing workflow for ReaxKit.
This workflow provides a lightweight utility for processing ReaxFF fort.83
files, which typically record force-field optimization progress and error
information during training or fitting runs.
It supports:
- Locating the final occurrence of the marker line Error force field in a
fort.83 file.
- Extracting all subsequent lines, which usually correspond to the optimized
force-field parameter block.
- Writing the extracted content to a new output file for reuse, inspection,
or archiving.
The workflow is intended to streamline recovery of optimized force-field parameters after ReaxFF training runs.
Available tasks
update
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.83 file |
--export EXPORT |
Output file name |