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MLatom 3.19.0

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@dralgroup dralgroup released this 14 Jul 08:12
· 42 commits to main since this release
  • 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