Optimize core symmetry/XRD/CIF hot paths#333
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qzhu2017 merged 1 commit intoMaterSim:masterfrom Mar 20, 2026
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Cache parsed symmetry data and remove repeated quadratic/list-growth patterns to reduce repeated-call overhead while preserving existing behavior and test expectations. Made-with: Cursor
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Summary
get_wyckoffs,get_wyckoff_symmetry, andget_generatorsto avoid repeated parsing/object construction while preserving mutable return contracts.XRD.get_unique_familieswith canonical-key dictionary grouping.np.append(..., axis=0)growth in CIF molecular coordinate assembly with single-pass accumulation +np.concatenate.Test plan
pytest tests/test_symmetry.py tests/test_wyckoff.py tests/test_xrd.py tests/test_molecule.py tests/test_crystal.pypyxtal/symmetry.py,pyxtal/XRD.py,pyxtal/io.py)