Test cleanup branch - #74
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LossState owns hierarchical multiplication, aggregation, zero weights and cached reads. Default group weights remain separate. NLL checks move to base metrics; gradnorm smoke checks become exact RMS expectations. Validation: 36 passed on default MPS and CPU float64. Follow-up: all-zero aggregate returns torch float32 under configured float64; the retained zero-weight contract checks the value, not output dtype.
Remove local-only arithmetic and duplicate Target initialization; nn.Module inheritance remains in the comprehensive Target contract. Keep anisotropic DELU gradient routing, SIGD references and R-factor calls. Add deposited-coordinate bond, angle, chiral, plane and SIMU references plus exact LS weighting/mask values. Retain kernel/gradient boundary tests for torsion and DELU. Validation: 48 passed/2 CUDA skips including gradient guards; 34 passed on CPU float64 after accounting for the squared-distance regularizer. Eight zero-return fault injections detected.
CIF and MTZ integration tests own field shapes, crystal metadata, bin means and pair consistency; required assertions no longer depend on optional attributes. Existing CIF-to-PDB writing and device movement stay separate. Replace empty ModelFT state/forward/aniso checks with actual forward/cache checks, leaving restoration and anisotropic coverage in model unit tests. Remove unconsumed shared Model/ReflectionData fixtures. Validation: 13 default-MPS cases passed plus the corrected cache case; CPU float64 run 15 passed, 1 slow skip. Cache recomputation compares real magnitudes to allow backend reduction order.
Replace CIF/MTZ/SF-CIF loops with named per-file compatibility cases and an input inventory guard. Keep 1DAW reader contracts in the quick suite; require --run-slow for extras. Replace eager all_test_structures with one fresh named crystal per scaler/restraint case. Move the extra ModelFT loading cases and symmetry file sweep coverage into the compatibility panel. Merge space-group name cases under their unit owner without dropping parameter variants. Validation: 44 extended cases passed; final regression 477 passed/70 skipped, including 41 explicitly slow cases. Full collection: 2587 cases. No production files changed.
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Cleaned and restructured some tests with codex