v2.3.0

[2.3.0] - 2025-08-07

Added

• Added CASM::mapping::DispOnlyAtomToSiteCostFunction, which has the same definition of CASM::mapping::AtomToSiteCostFunction previous to this release.
• Added libcasm.mapping.mapsearch.make_atom_to_site_cost_future. This method makes the cost infinity for displacements that are on the boundary of the Voronio cell. This addresses an issue where the choice of displacement vector for atoms on the parent superlattice voronoi cell boundary was ambiguous and in practice sensitive to small numerical differences, leading to inconsistent mapping results. With the change, atom mappings with displacements on the Voronoi cell boundary will not be selected, and larger supercells will be necessary to find atom mappings with those assignments.
• Added an atom_to_site_cost_future_f argument for the MapSearch and AtomMappingSearchData constructors to allow use of make_atom_to_site_cost_future instead of make_atom_to_site_cost.

Changed

• Changed CASM::mapping::AtomToSiteCostFunction to take the Lattice used to find displacements under periodic boundary conditions.

Deprecated

• The make_atom_to_site_cost_future and make_atom_to_site_cost methods are marked deprecated because make_atom_to_site_cost_future is planned to replace make_atom_to_site_cost in libcasm-mapping 3.0.0.
• The atom_to_site_cost_f and atom_to_site_cost_future_f arguments for the MapSearch and AtomMappingSearchData constructors are marked deprecated because atom_to_site_cost_future_f is planned to replace atom_to_site_cost_f in libcasm-mapping 3.0.0.