get_site_fingerprints

emmet.core.featurization.robocrys.condense.fingerprint.get_site_fingerprints(structure, as_dict=True, preset='CrystalNNFingerprint_ops')

Gets the fingerprint for all sites in a structure.

Return type:

list[dict[str, int]] | ndarray

Parameters:

  • structure (IStructure)

  • as_dict (bool)

  • preset (str)

Args:

structure: A structure. as_dict: Whether to return the fingerprints as a dictionary of

{'op': val}. Defaults to True.

preset: The preset to use when calculating the fingerprint. See

emmet.core.featurization.featurizers.SiteStatsFingerprint` for more details.

Returns:

The fingerprint for all sites in the structure. If as_dict == True, the data will be returned as a list of dict containing the order parameters as:

[{'op': val}]

for each site. If as_dict == False, the data will be returned as a numoy.ndarray containing the fingerprint for each site as:

[site_index][op_index]