Summary Handler Engine Utility

ReaxFF simulation summary (summary.txt) handler.

This module provides a handler for parsing ReaxFF summary.txt files, which report per-iteration thermodynamic and system-level quantities during MD or minimization runs.

Typical use cases include:

• tracking energy, temperature, pressure, and density versus iteration
• extracting time-series data for plotting or analysis
• validating simulation stability 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: SummaryHandler

Bases: BaseHandler

Parser for ReaxFF simulation summary files (summary.txt).

This class parses summary.txt outputs and exposes per-iteration simulation summaries as a canonical, numeric time series.

Parsed Data

Summary table One row per iteration, returned by dataframe(), with columns determined by the detected column count:

- 8 columns:
  ["iter", "nmol", "time", "E_pot", "V", "T", "P", "D"]

- 9 columns:
  ["iter", "nmol", "time", "E_pot", "V", "T", "P", "D", "elap_time"]

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

Notes

• Banner and header lines starting with REAX or Iteration are ignored.
• Rows are parsed as whitespace-delimited numeric data with no in-file header.
• Duplicate iteration indices are resolved by keeping the last entry.
• This handler represents a scalar-per-iteration time-series file.

Method: fields

Fields.

Returns:

Type	Description
List[str]	Return value description.

Method: has_times

Has times.

Returns:

Type	Description
bool	Return value description.

Method: iterations

Iterations.

Returns:

Type	Description
Series	Return value description.