Fort74 Analyzer Analysis

fort.74 (thermodynamic summary) analysis utilities.

This module provides helpers for accessing and sorting thermodynamic summary data produced by ReaxFF in fort.74 files via Fort74Handler.

Typical use cases include:

retrieving formation energies, volumes, or densities
sorting structures by energy or iteration
exporting fort.74 data for post-processing or plotting

`get_fort74_data(handler, *, sort=None, ascending=True)`

Retrieve thermodynamic summary data from a fort.74 file.

Works on

Fort74Handler — fort.74

Parameters:

Name	Type	Description	Default
`handler`	`Fort74Handler`	Parsed `fort.74` handler.	required
`sort`	`str`	Column name or alias to sort by (e.g. `Emin`, `Hf`, `iter`). If None, rows are returned in file order.	`None`
`ascending`	`bool`	Sort order when `sort` is specified.	`True`

Returns:

Type	Description
`DataFrame`	Table containing thermodynamic and structural summary quantities from `fort.74`.

Examples:

>>> from reaxkit.io.handlers.fort74_handler import Fort74Handler
>>> from reaxkit.analysis.per_file.fort74_analyzer import get_fort74_data
>>> h = Fort74Handler("fort.74")
>>> df = get_fort74_data(h, sort="Emin")