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Fort79 Handler

ReaxFF parameter optimization diagnostics (fort.79) handler.

This module provides a handler for parsing ReaxFF fort.79 files, which report detailed diagnostics from force-field parameter optimization, including trial parameter values, error differences, and parabolic fits used during optimization steps.

Typical use cases include:

  • inspecting parameter update behavior during training
  • analyzing parabolic fits and estimated optima
  • debugging unstable or poorly conditioned parameter updates

Fort79Handler

Bases: BaseHandler

Parser for ReaxFF parameter optimization diagnostic files (fort.79).

This class parses fort.79 files and exposes per-parameter optimization diagnostics as a structured tabular dataset.

Parsed Data

Summary table One row per optimized parameter, returned by dataframe(), with columns: ["identifier", "value1", "value2", "value3", "diff1", "diff2", "diff3", "a", "b", "c", "parabol_min", "parabol_min_diff", "value4", "diff4"]

Here, ``value1..value3`` and ``diff1..diff3`` correspond to the
trial parameter values and their associated error differences
used to construct a parabolic fit.

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

Notes
  • Numeric values may span multiple lines and are reconstructed robustly across wrapped output.
  • Fortran D exponents are supported; malformed bare-exponent tokens are converted to NaN by design.
  • This handler is not frame-based; n_frames() always returns 0.