v2.0a6

[2.0a6] - 2024-12-10

Added

• Added libcasm.clusterography.make_custom_cluster_specs, which takes a custom site filter function to generate a ClusterSpecs with custom_generators generated with the custom site filter. This approach allows creating a ClusterSpecs that is customized, as with a custom site filter, but still works to save/load without to_dict/from_dict needing the custom filter.
• Added make_canonical_local_configuration, make_distinct_local_cluster_sites, and make_distinct_local_perturbations to libcasm.enumerate.
• Added local_symgroup_rep to libcasm.configuration.Supercell.
• Added distances and phenomenal_distances to libcasm.clusterography.Cluster
• Added libcasm.local_configuration for local configuration enumeration and comparison.
• Added libcasm.enumerate.ConfigEnumLocalOccupations for local configuration enumeration.
• Added make_supercells_for_point_defects, find_optimal_point_defect_supercells, make_required_sites, plot_point_defect_supercell_scores, and print_point_defect_supercell_info to libcasm.enumerate to help find optimal supercells for calculations.

Changed

• Changed libcasm.clusterography.make_cluster_group documentation to state how the head group of the cluster group is set.
• Changed libcasm.occ_events.make_occevent_group to set the head group of the occ_event group to the head group of the group used to generate the occ_event group. In typical use this means the head group of the occ_event group is the prim factor group rather than a subgroup, even if a subgroup was used to generate the occ_event group.
• Changed the sorting order of libcasm.occ_events.OccEvent to sort by (cluster size, site distances, reverse molecule count), instead of by (cluster size, molecule count, site distances).

Fixed

• Fixed libcasm.occ_events.OccEvent.copy_reverse, which was doing copy_sort instead.