Feat/aws upload#4
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Reviewer flagged two worth-flagging items. LeMaterial#4 CHGCAR directory layout * was: chgcar_root / f"{model}__{material_id}/CHGCAR" * now: chgcar_root / model / material_id / CHGCAR * the flat layout would have been ambiguous for synthesised IDs containing the separator (e.g. "oqmd__1234"). Nested avoids that entirely and is also more ls-friendly when sweeping models. * new test test_chgcar_layout_is_nested_by_model_then_material_id asserts the path tail. LeMaterial#8 Test-data realism * the existing _toy_parquet uses 2-atom H2 cells with grid_shape=(4,4,4) and n_electrons=2.0 -- a missing n_electrons rescale, a positions-reshape bug, or a grid/atom mismatch would all pass silently. * new TestRealisticRow.test_5_atom_asymmetric_grid_unequal_n_electrons exercises an FeO4 row with grid_shape=(8,10,12) and n_electrons=12.5 != sum(Z). Catches mutations on the reshape and rescale paths. 16 / 16 tests green; full suite green.
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