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MLatom 3.19.0
- Intrinsic reaction coordinate (IRC) calculations (tutorial).
- OMNI-P1 (tutorial).
- Loading molecules from MNDO output files (
ml.molecule.load('mndo1.out', format='mndo')). - Fixed occasional MNDO SCF failures after enabling DIIS, plus bug fixes and improvements.
Install: pip install mlatom==3.19.0 · full release notes · documentation