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MLatom 3.25.1

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@dralgroup dralgroup released this 14 Aug 08:45
· 6 commits to main since this release
v3.25.1
d2cb28e

Three fixes, released a day after 3.25.0 because two of them were introduced or left behind by it.

  • Fixed: the ANI -D4 models used the wrong dispersion parameters on dftd4 4.0.0 and newer. They selected the term by functional name, and dftd4 4.0.0 reassigned that name to a different parameter set — 3.9 kcal/mol on an ethanol total energy, with nothing reported. 3.25.0 fixed this for AIQM1, AIQM2 and OMNI-P1 but not for these, although its release note said otherwise. No method now depends on how dftd4 resolves a functional name. By Pavlo O. Dral.
  • Fixed: import mlatom required PyTorch to be installed, because aiqm1.py imported it at module level without using it. Importing MLatom to parse an output or build a database no longer pulls in a deep-learning stack. By Pavlo O. Dral.
  • AIQM3's D3(BJ) term is given explicitly as well. Results are unchanged. By Pavlo O. Dral.

We still recommend dftd4 3.6.0 — that is the version MLatom is tested against. Pinning the parameters makes the D4 energies identical on 4.x, but the test suite has not been run there, so Hessians and thermochemistry on 4.x are unverified.

Full notes: http://mlatom.com/docs/releases.html

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