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Fort74 Handler

ReaxFF structure summary (fort.74) handler.

This module provides a handler for parsing ReaxFF fort.74 files, which report per-structure energetic and thermodynamic summary quantities produced during ReaxFF runs or force-field training.

Typical use cases include:

  • extracting formation energies and volumes
  • comparing multiple structures or configurations
  • building datasets for bulk-property analysis

Fort74Handler

Bases: BaseHandler

Parser for ReaxFF structure summary files (fort.74).

This class parses fort.74 files and exposes one summary record per structure or configuration as a tabular dataset.

Parsed Data

Summary table One row per structure, returned by dataframe(), with columns: ["identifier", "Emin", "iter", "Hf", "V", "D"]

All columns except ``identifier`` are optional and may contain
``NaN`` when the corresponding quantity is not present in the file.

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

Notes
  • The identifier is taken from the first token of each line.
  • Field labels (e.g. Emin:, Iter.:, Hf:, Vol:, Dens:) are detected dynamically and may appear in any order.
  • This handler is not frame-based; n_frames() always returns 0.