Published March 23, 2026
| Version v0.2.5
Software
Open
t-0hmura/mlmm_toolkit: mlmm-toolkit v0.2.5
Description
Changes
ml_hessian_modeunified intohessian_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)
| Name | Size | Download all |
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md5:30bc212f63573211a14c878ccffeb1e6
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Additional details
Related works
- Is supplement to
- Software: https://github.com/t-0hmura/mlmm_toolkit/tree/v0.2.5 (URL)
Software
- Repository URL
- https://github.com/t-0hmura/mlmm_toolkit