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Published March 23, 2026 | Version v0.2.5
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t-0hmura/mlmm_toolkit: mlmm-toolkit v0.2.5

Authors/Creators

  • 1. The University of Tokyo

Description

Changes

  • ml_hessian_mode unified into hessian_calc_mode
  • RFO trust_radius 0.30→0.10, trust_max 0.30→0.20
  • IRC: --hess-device, --read-hess; freq: --dump-hess (Hessian reuse)
  • tsopt/all: --skip-final-freq
  • Auto-shorten absolute paths and suppress consecutive blank lines in CLI output

Fixes

  • IRC bisection: fix in-place mutation corrupting displacement arrays
  • IRC initial displacement clamp 0.5→3.0 au
  • all: --preopt default corrected to True
  • extract: --exclude-backbone default changed to False
  • path_search: fix missing MLMM_CALC_KW import
  • dft.py: fix tmp.cleanup() → tmpdir.cleanup()

Docs

  • fix defaults, YAML keys, and tables across EN/JA docs
  • Fix dark mode toggle (3-state → 2-state)

Files

t-0hmura/mlmm_toolkit-v0.2.5.zip

Files (7.7 MB)

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Additional details

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