Trainset Analyzer Analysis

trainset (ReaxFF training-set) analysis utilities.

This module provides helper functions for extracting metadata and human-readable annotations from ReaxFF trainset files via TrainsetHandler.

Typical use cases include:

listing unique group comments defined across training sections
auditing how training targets are grouped and documented
preparing summaries of training-set structure for reporting

`get_trainset_group_comments(handler, *, sort=False)`

Collect unique group comments from a ReaxFF training-set file.

Each group comment is returned together with the training section it belongs to.

Works on

TrainsetHandler — trainset

Parameters:

Name	Type	Description	Default
`handler`	`TrainsetHandler`	Parsed trainset handler with metadata and section tables.	required
`sort`	`bool`	If True, sort the result by `section` and `group_comment`. If False, preserve the original appearance order.	`False`

Returns:

Type	Description
`DataFrame`	Table with columns: `section` — training section name `group_comment` — unique group annotation text

Examples:

>>> from reaxkit.io.handlers.trainset_handler import TrainsetHandler
>>> from reaxkit.analysis.per_file.trainset_analyzer import get_trainset_group_comments
>>> h = TrainsetHandler("trainset")
>>> df = get_trainset_group_comments(h, sort=True)