Fort7 Repair Engine Utility

Utilities to repair corrupted ReaxFF fort.7 atom rows.

Usage context

• Template generation: Produce canonical text payloads for ReaxFF artifacts.
• File writing: Persist generated outputs to disk with stable formatting.
• Workflow integration: Support higher-level ReaxKit workflow commands.

Function: repair_fort7

Repair fort7.

Parameters:

Name	Type	Description	Default
input_file	str | Path	Input parameter.	'fort.7'
output_file	str | Path	Input parameter.	'fort7_fixed'
xmolout_file	str | Path	Required trajectory coordinates and periodic cells used to resolve ambiguous atom-id splits. Defaults to xmolout in the current working directory.	'xmolout'
progress_every	int	Keyword-only parameter.	5000

Returns:

Type	Description
dict[str, Any]	Return value.

Examples:

# Example
repair_fort7(...)