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MLatom 3.25.2

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@dralgroup dralgroup released this 20 Aug 03:43
· 5 commits to main since this release
v3.25.2
dd7deaf
  • AIQM3@DFT* can now be requested: MLatom did not recognize it as a method.
  • Fixed: reading Gaussian or ORCA output could fail with No module named 'rmsd' on a fresh install. rmsd is now installed together with MLatom.
  • Fixed: UV/Vis spectra lost the peaks they had computed when IPython was not installed.
  • Fixed: MLatomF could hang on long runs, and its error messages were not shown.
  • A method that needs a program you do not have now names that program and gives the command that installs it.
  • Molecular-orbital energies and occupations are available from the PySCF, xTB, Gaussian and ORCA interfaces.
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