Merge pull request #31 from bpuchala/2.X_fix_make_primitive

2.X fix make primitive

CHANGELOG.md

@@ -6,6 +6,25 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 
+## [2.0a9] - X
+
+### Fixed
+
+- Fix CASM::xtal::make_primitive, which was not copying unique_names. This also fixes the output of libcasm.xtal.make_primitive which was losing the occ_dof list as a result.
+
+### Changed
+
+- Changed make_primitive to act on either Prim or Structure.
+- Changed default of `xtal.Structure.to_dict` to output in fractional coordinates
+- Added `excluded_species` and `frac` parameters to xtal.Structure.to_dict
+
+### Added
+
+- Add to libcasm.xtal: make_primitive_prim (equivalent to current make_primitive), make_primtive_structure, and make_canonical_structure. 
+- Add options to the BCC and FCC structure factory functions in libcasm.xtal.structures to make the conventional cubic unit cells.
+- Add to libcasm.xtal: StructureAtomInfo namedtuple, and methods sort_structure_by_atom_info, sort_structure_by_atom_type, sort_structure_by_atom_coordinate_frac, and sort_structure_by_atom_coordinate_cart
+- Add to libcasm.xtal: substitute_structure_species 
+
 ## [2.0a8] - 2023-11-15
 
 ### Changed

python/libcasm/xtal/__init__.py

@@ -1,9 +1,16 @@
 """CASM Crystallography"""
 from ._methods import (
+    StructureAtomInfo,
     make_canonical,
     make_crystal_point_group,
     make_factor_group,
+    make_primitive,
     make_within,
+    sort_structure_by_atom_coordinate_cart,
+    sort_structure_by_atom_coordinate_frac,
+    sort_structure_by_atom_info,
+    sort_structure_by_atom_type,
+    substitute_structure_species,
 )
 from ._xtal import (
     AtomComponent,
@@ -29,12 +36,14 @@
     make_atom,
     make_canonical_lattice,
     make_canonical_prim,
+    make_canonical_structure,
     make_equivalent_property_values,
     make_point_group,
     make_prim_crystal_point_group,
     make_prim_factor_group,
     make_prim_within,
-    make_primitive,
+    make_primitive_prim,
+    make_primitive_structure,
     make_structure_crystal_point_group,
     make_structure_factor_group,
     make_structure_within,