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t-0hmura/mlmm_toolkit: v0.2.8

Authors: Ohmura Takuto;

t-0hmura/mlmm_toolkit: v0.2.8

Abstract

Added --refine-path default changed to True: The all command now uses recursive path-search by default. --thresh-post: Post-processing convergence threshold for the all command. --dft-engine [gpu|cpu]: New option in all command to override DFT engine. [freq] output line: Frequency analysis now prints all vibrational frequencies in a summary line. track_mode_by_overlap: New rsirfo config option (default False) for TS mode tracking strategy. TR projection in TS optimization: Translation/rotation projection applied to Cartesian Hessian before eigendecomposition in RS-I-RFO. H_double default changed to True: Hessian computation now uses float64 throughout (analytical and FD), improving numerical precision for PHVA. Energy plateau convergence fallback: When the energy range over a window of steps falls below a threshold, the optimization is declared converged. Config options: energy_plateau (default true), energy_plateau_thresh (default 1e-4 au ≈ 0.06 kcal/mol), energy_plateau_window (default 50 steps). Fixed trust_max reduced from 0.20 to 0.10 bohr: Prevents energy oscillations near saddle points in large systems. EulerPC corrector infinite loop: Bounded loop with gradient norm check to prevent infinite iteration and NaN propagation. PDB MODEL/ENDMDL: Single-frame PDB files no longer include MODEL/ENDMDL records. PDB MODEL duplication: Reference PDB template now filtered for MODEL/ENDMDL/END. PDB trailing newline: Ensured newline before ENDMDL. PDB END filter: Correctly handles END with trailing spaces. RS-I-RFO image potential: Uses TR-projected Hessian (cur_H_diag) for eigenvector consistency. _active_dof_indices: Fixed attribute name in _tr_project_hessian. TS mode tracking log: Fixed .argmax() on scalar; replaced print() with self.log(). Smoke test flags: --exclude-backbone False → --no-exclude-backbone.

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