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MLatom 3.23.0

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@dralgroup dralgroup released this 14 Jul 08:12
· 29 commits to main since this release
v3.23.0
d5def02
  • AIQM3 is now available as a public add-on — pip install aitomic-addons (see Add-ons).
  • The startup banner now reports the running version with its commit and build date, and MLatom checks once a day whether a newer MLatom or Aitomic Add-Ons release is available.
  • Direct Gaussian workflows — MLatom generates Gaussian input and runs it for Gaussian-internal methods (e.g. B3LYP/6-31G*) combined with geometry optimizations, frequencies, IRC, and excited-state (TD) calculations.
  • Orientation fixes for normal modes and dipole moments.
  • Refined ORCA 6 interface (dispersion and ground-state energy parsing).
  • Bug fixes across MNDO gradients, FSSH non-adiabatic couplings, NAMD, dihedral-angle handling, and active learning.

Install: pip install mlatom==3.23.0 · full release notes · documentation

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