local_environment_enumerator

Utilities for enumerating local site states and NEB endpoints.

class kmcpy.structure.local_environment_enumerator.LocalEnvironmentEnumeration(structure, full_occupation, local_occupation, local_site_indices, variable_site_indices, species_by_site, label, metadata=<factory>)

One ordered local environment assignment.

class kmcpy.structure.local_environment_enumerator.NEBEndpointPair(initial, final, initial_occupation, final_occupation, mobile_ion_indices, metadata=<factory>)

Initial and final structures for one mobile-ion hop.

kmcpy.structure.local_environment_enumerator.enumerate_local_environments(lattice_structure, center, cutoff, species_counts=None, variable_species=None, variable_site_indices=None, exclude_species=None, local_site_order=None, exclude_center_site=None, base_structure=None, transformation=None, return_ranked_list=True, max_results=10000, tol=0.1, angle_tol=5)

Enumerate local site assignments from a lattice model.

The default path is a deterministic Cartesian product over allowed species on selected local sites. If transformation is provided, it is called as a pymatgen transformation object and its ordered structures are normalized into the same result type.

Return type:

list[LocalEnvironmentEnumeration]

kmcpy.structure.local_environment_enumerator.enumerate_neb_endpoint_pairs(lattice_structure, mobile_ion_indices, cutoff, center=None, species_counts=None, variable_species=None, variable_site_indices=None, exclude_species=None, local_site_order=None, exclude_center_site=None, base_structure=None, transformation=None, return_ranked_list=True, max_results=10000, tol=0.1, angle_tol=5)

Enumerate local environments and build NEB endpoint pairs for one hop.

Return type:

list[NEBEndpointPair]

kmcpy.structure.local_environment_enumerator.generate_neb_endpoint_pair(lattice_structure, local_environment_enumeration, mobile_ion_indices)

Generate ordered initial and final endpoint structures for one hop.

Return type:

NEBEndpointPair