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2.X fix make primitive#31

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bpuchala merged 6 commits intoprisms-center:2.Xprisms-center/CASMcode_crystallography:2.Xfrom bpuchala:2.X_fix_make_primitivebpuchala/CASMcode_crystallography:2.X_fix_make_primitiveCopy head branch name to clipboardDec 2, 2023

+823-29

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Commits on Nov 21, 2023

• 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.

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• Add to libcasm.xtal: make_primitive_prim (equivalent to current make_primitive), make_primtive_structure, and make_canonical_structure. Changed make_primitive to act on either Prim or Structure. Ad…

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Commits on Nov 30, 2023

• add excluded_species and frac parameters to Structure.to_dict; add sort_structure methods

  

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  Brian Puchala

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• In xtal::make_primitive, do not copy xtal::BasicStructure::unique_names if they do not exist

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• Add substitute_structure_species and update docs

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Commits on Dec 2, 2023

• Update CHANGELOG

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