Fix DirectRegressor compilation + other internal changes#166
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benrhodes26
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Jun 9, 2026
vsimkus
changed the title
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Key changes:
predict()output cleanup +OrbCalculatorandOrbTorchSimModelforward()output cleanup + preparation for Nvalchemi OrbWrapperDirectRegressor.predict()missing the compiled path. (Changed call fromself.forward(batch)toself(batch).test_coulomb_module.py