summarize_clusters

environment_lib_class.summarize_clusters(stateID=None, procID=None, rsp=None, temporary=False)

Summarize cluster membership, source structures, and provenance.

Parameters:

  • stateID (int or sequence of int, optional) – State identifier in /States. Filters accept a scalar, a sequence, or None for no restriction. Default: None.

  • procID (int or sequence of int, optional) – Process identifier within the selected state. Filters accept a scalar, a sequence, or None for no restriction. Default: None.

  • rsp (int or sequence of int, optional) – Structure selector: 0 for reactant, 1 for saddle, 2 for product. Filters accept a scalar, a sequence, or None for no restriction. Default: None.

  • temporary (bool, optional) – Use temporary cluster assignments instead of final cluster assignments. Default: False.

Returns:

list of dict – One summary dictionary per matching cluster.

Notes

Returns a list of dictionaries sorted by cluster ID.