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Fort73 Handler Engine Utility

ReaxFF energy time-series log handler.

This module provides a unified handler for parsing ReaxFF energy time-series output files that share a common tabular format, including fort.73, energylog, and fort.58.

These files report per-iteration energetic quantities and are commonly used to monitor MD stability, energy conservation, and convergence.

Usage context

  • ReaxFF parsing: Read ReaxFF text outputs into normalized tabular structures.
  • Workflow ingestion: Provide canonical handler interfaces used by adapters/workflows.
  • Diagnostics/export: Preserve parsed metadata for reporting and downstream conversion.

Class: Fort73Handler

Bases: BaseHandler

Parser for ReaxFF energy time-series output files (fort.73, energylog, fort.58).

This class parses per-iteration energy logs and exposes them as a single, normalized tabular time series, handling line wrapping and missing values automatically.

Parsed Data

Summary table One row per iteration, returned by dataframe(), with columns taken directly from the file header (e.g. Iter., E_pot, E_kin, E_tot, Eelec, …).

The iteration column is normalized to ``iter`` when present.

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

Notes
  • Continuation lines (e.g. in fort.58) are appended to the preceding row.
  • Rows with fewer values than header columns are padded with NaN.
  • Extra tokens beyond the header length are truncated safely.
  • This handler represents a scalar-per-iteration time-series file.