Fort74 Workflow

CLI namespace: reaxkit fort74 <task> [flags]

fort.74 summary-table workflow for ReaxKit.

This workflow provides utilities for reading and exporting data from ReaxFF fort.74 files, which contain per-structure or per-configuration summary quantities produced during force-field training or evaluation runs.

It supports: - Exporting all available columns from a fort.74 file to CSV. - Selecting and exporting a single column (with optional alias resolution, e.g. Density → D) while always preserving the structure identifier. - Writing outputs to a standardized ReaxKit output directory for reproducible data organization.

The workflow is designed for lightweight inspection and downstream analysis of ReaxFF summary metrics such as energies, volumes, and densities.

Available tasks

get

Examples

• reaxkit fort74.md get --export fort74_all_data.csv
• reaxkit fort74.md get --col Emin --export fort74_all_Emin_data.csv

Options

Flag	Description
-h, --help	show this help message and exit
--file FILE	Path to fort.74 file.
--col COL	Column to export, or 'all'.
--export EXPORT	CSV output path. If a bare filename is given, it will be saved under reaxkit_outputs/fort74.md/ (via path.resolve_output_path).