release: v0.13.1 - #72
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- Single-pass trajectory dipole accumulation (O(n_frames) memory) - Routes: einstein-helfand, green-kubo (prefer velocity current), eq28, eq30 - Re-export DielectricSusceptibility; LinkedCell -> Neighbors for molrs 0.13
Call DipoleRateCross / DebyeRelaxation / spectrum Fits in molrs; share one PACF raw between EH and dipole-autocorrelation; recycle unwrap buffers on the stream path.
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Summary
>=0.13.1,<0.14).Frame.metais dict-like (molrsFrameMeta):frame.meta["timestep"] = 0.mp.io.write_smarts(mol, atom)— local environment SMARTS.UnitSystem:k_B,openmmpreset,factor(source, target).query_point_indices/point_indices/dist_sq(the 0.13.1 table).update(**annotation)andd["type"]keep working.Test plan