Fort57 Handler

ReaxFF geometry-optimization summary (fort.57) handler.

This module provides a handler for parsing ReaxFF fort.57 files, which store per-iteration summary information during geometry optimization or relaxation runs.

Typical use cases include:

monitoring convergence via RMS gradient values
tracking potential energy and temperature evolution
comparing relaxation behavior across geometries

`Fort57Handler`

Bases: BaseHandler

Parser for ReaxFF geometry-optimization output files (fort.57).

This class parses fort.57 files and exposes per-iteration optimization summaries as a structured time series.

Parsed Data

Summary table One row per iteration, returned by dataframe(), with columns: ["iter", "E_pot", "T", "T_set", "RMSG", "nfc"]

Metadata Returned by metadata(), containing: ["geo_descriptor", "n_records", "n_frames"]

The ``geo_descriptor`` is taken from the first line of the file
and typically describes the optimized geometry.

Notes

Header and non-numeric lines are ignored automatically.
Duplicate iteration indices are resolved by keeping the last entry.
This handler represents a scalar-per-iteration time-series file.

`geo_descriptor` `property`

Return the geometry descriptor extracted from the file header.

Works on

Fort57Handler — fort.57

Returns:

Type	Description
`str`	Geometry descriptor string (typically describing the optimized structure).

`n_frames()`

Return the number of optimization iterations recorded in the file.