libcasm.enumerate

Configuration enumeration

Functions

find_optimal_point_defect_supercells(…)	Find the Pareto-optimal supercells for point defect calculations.
get_occevent_coordinate(…)	Determine the coordinates (unitcell_index, equivalent_index) of a OccEvent
has_required_sites(…)	Check if the supercell has the required sites for a point defect calculation.
irreducible_wedge_points(…)	Generate points in the irreducible wedge
make_all_distinct_local_perturbations(…)	Construct distinct local perturbations of a configuration
make_all_distinct_periodic_perturbations(…)	Construct distinct local perturbations of a configuration
make_distinct_cluster_sites(…)	Given orbits of clusters in the infinite crystal, make the distinct clusters of sites in a particular configuration, as linear site indices
make_distinct_local_cluster_sites(…)	Given orbits of local-clusters in the infinite crystal, make the distinct local-clusters around an event in a particular configuration, as linear site indices
make_distinct_local_configurations(…)	Return the distinct LocalConfiguration that can be generated as a combination of a background configuration and event.
make_distinct_local_perturbations(…)	Given orbits of local-clusters in the infinite crystal, make the distinct occupation perturbation configurations around an event in a particular background configuration.
make_distinct_super_configurations(…)	Make configurations that fill a supercell and are equivalent with respect to the prim factor group, but distinct by supercell factor group operations
make_first_n_orbits(…)	Construct the first n local cluster orbits of each cluster size.
make_first_n_orbits_cluster_specs(…)	Construct ClusterSpecs for generating the first n local cluster orbits of each cluster size using custom_generators for all orbits.
make_occevent_simple_structures(…)	Construct Structure along an OccEvent path in a background configuration
make_phenomenal_occevent(…)	Construct the phenomenal OccEvent for the equivalent local basis sets
make_required_sites(…)	Make the required sites for a point defect calculation.
make_supercells_for_point_defects(…)	Find the best supercells for point defect calculations which can be filled by a particular motif configuration.
meshgrid_points(…)	Generate points in a meshgrid
plot_point_defect_supercell_scores(…)	Use bokeh to plot the scores of supercells for point defect calculations.
print_point_defect_supercell_info(…)

Classes

ConfigEnumAllOccupations(…)	Enumerate configuration occupations
ConfigEnumInfo(…)	Helper for printing information during configuration enumeration
ConfigEnumLocalOccupations(…)	Enumerate occupations in the local environment of an event.
ConfigEnumLocalOccupationsReference(…)	Data structure for storing contextual information common for results from ConfigEnumLocalOccupations.
ConfigEnumLocalOccupationsResult(…)	Data structure for returning enumerated LocalConfiguration along with contextual information
ConfigEnumMeshGrid(…)	Enumerate configuration with continuous DoF values in a mesh grid
ScelEnum(…)	Enumerate symmetrically distinct supercells
SuperConfigEnum(…)