v2.0a5

[2.0a5] - 2024-08-13

Fixed

• Fixed libcasm.clusterography.equivalents_info_from_dict, which was trying to read clusters from the wrong position. This method was not used to read equivalents_info.json for KMC simulations.
• Fixed libcasm.occ_events.get_occevent_coordinate, which was using the reverse of the appropriate translation to get the unitcell_index.
• Fixed to_json(to_json(config::Configuration) and read_dof_values to properly support writing and reading DoF values in both the prim and standard basis.

Changed

• Changed the by_supercell and by_supercell_list methods of libcasm.enumerate.ConfigEnumAllOccupations to only do default continuous DoF.
• Changed the skip_non_canonical parameter of the by_linear_site_indices, by_integral_site_coordinate, by_sublattice, by_cluster, and by_cluster_list methods of libcasm.enumerate.ConfigEnumAllOccupations to skip_equivalents.
• Changed ConfigEnumAllOccupations methods that take a background configuration to maintain the orientation of continuous DoF.
• Changed ClusterSpecs.from_dict to allow reading CASM v1 cluster specs JSON by checking for a "params" attribute and parsing that if it exists.
• Changed ClusterSpecs.from_dict to warn if the prim has local DoF but no "orbit_branch_specs" attribute is present.
• Changed occ_events to_json methods for occ_events::OccPosition, occ_events::OccTrajectory, and occ_events::OccEvent to optionally accept occ_events::OccSystem.

Added

• Added option to include phenomenal site to local-cluster site distances by passing the phenomenal cluster to libcasm.clusterography.Cluster.to_dict.
• Added libcasm.configuration.Supercell.symgroup_rep.
• Added copy methods for libcasm.configuration.SupercellSymOp.
• Added Configuration.copy, ConfigurationWithProperties.copy, SupercellRecord.copy, ConfigurationRecord.copy, Cluster.copy, and OccEvent.copy methods.
• Added libcasm.configuration.copy_local_dof_values and libcasm.configuration.copy_global_dof_values
• Added which_dofs parameter to libcasm.configuration.make_invariant_subgroup
• Added libcasm.enumerate.SuperConfigEnum
• Added libcasm.ConfigEnumAllOccupations.by_supercell_with_continuous_dof
• Added __repr__ for Cluster, ClusterOrbitGenerator, and ClusterSpecs.
• Added to_json methods for config::ConfigSpaceAnalysisResults and config::DoFSpaceAnalysisResults.
• Added Prim.__repr__, Supercell.__repr__, SupercellRecord.__repr__, Configuration.__repr__, ConfigurationRecord.__repr__, ConfigurationWithProperties.__repr__, DoFSpaceAnalysisResults.__repr__.
• Added ConfigSpaceAnalysisResults.to_dict and DoFSpaceAnalysisResults.to_dict methods.
• Added OccSystem.__repr__, OccPosition.copy, OccPosition.__copy__, OccPosition.__deepcopy__, OccPosition.__repr__, OccEventRep.__repr__, OccEventRep.copy, OccEventRep.__copy__, OccEventRep.__deepcopy__, OccEvent.__repr__.