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…er_transform and supercell calls
Persist parent lattice parameters in Wyckoff symmetry metadata, round-trip them through UnitCell parsing, and consolidate the new symmetry/layer helper paths without changing fitted behavior.
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Summary
This PR adds Wyckoff symmetry support to the CTR stack. It introduces symmetry metadata for surface
UnitCellobjects, PyXtal-backed symmetry construction from parent structures, symmetry-aware Wyckoff fit parameters, and persistence of resolved symmetry metadata in.xtal/.xprtext output.The structure-factor calculation path remains based on ordinary
UnitCell.basisatom coordinates; symmetry is used for construction, queries, fitting helpers, and file round-tripping.Main Changes
Add new
CTRsymmetrymodule for:Extend
UnitCellwith:wyckoff_sites()wyckoff_couplings()wyckoff_site_couplings()atom_wyckoff_metadata()addWyckoffParameter(s)addWyckoffShift(s).xtal/.xprpersistence of symmetry metadataAdd Wyckoff helper forwarding for:
FilmPoissonSurfaceEpitaxyInterfaceSXRDCrystalcoupled parameters across componentsAdd optional dependency extra:
symmetry = ['pyxtal']fullandfull-develAdd documentation:
doc/source/wyckoff_fitting.rstAdd regression coverage for: