export_cluster_members

environment_lib_class.export_cluster_members(cluster_id, path, format='xyz', rsp=None, stateID=None, procID=None, temporary=False)

Write source structures containing members of one cluster.

Parameters:

  • cluster_id (int) – Cluster identifier to select.

  • path (str or pathlib.Path) – Destination structure file written using ASE.

  • format (str, optional) – ASE output format; XYZ exports include cluster-member metadata. Default: 'xyz'.

  • 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.

  • 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.

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

Returns:

list of dict – Metadata for written structures; an empty list when nothing matches. Exported structures contain the full source configuration.

Notes

The default format=”xyz” writes Extended XYZ so SODA metadata and per-atom membership arrays are preserved. Returns one metadata dictionary per exported structure. If no structures match, no file is written and an empty list is returned.