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Various for 2.0a9 #33

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merged 11 commits into from
Jan 26, 2024

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bpuchala
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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.
  • Fix JSON output of xtal::BasicStructure site label

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_primitive_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
  • Add to libcasm.xtal.Prim: method labels, constructor parameter labels
  • Add to libcasm.xtal.Lattice: methods reciprocal, volume, lengths_and_angles, from_lengths_and_angles
  • Added unit_cell, diagonal_only, and fixed_shape parameters to libcasm.xtal.enumerate_superlattices.

@bpuchala bpuchala merged commit 5982a81 into prisms-center:2.X Jan 26, 2024
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