xtb version 6.5.0 released

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We are happy to release a new version of xtb with exciting new features. First of all, we improved the user-friendliness of the error messages in the geometry reader by adopting our IO-library, which is already in wide use in dftd4, gcp and other projects. No more invalid input provided obscure error messages, but actual pointers on what went wrong with the input.

Error: Conflicting lattice and cell groups
  --> struc.coord:37:1-5
35 | $lattice angs
   | -------- lattice first defined here
37 | $cell angs
   | ^^^^^ conflicting cell group

We also improved the capability of existing geometry readers to keep up to date with the parent programs, for example we now support the $eht charge=0 unpaired=0 line to set the system charge and number of unpaired electrons, which was added in a Turbomole 7.5. Furthermore, we are happy to have now support for QChem molecule files (.qchem), FHI-aims geometry inputs (geometry.in) and QCSchema formatted JSON (.json).

Other new features in this release are the preliminary ONIOM calculator to combine GFNn-xTB and GFN-FF with DFT or the new inspection feature for the GFN-FF topology via the wrtopo option. This release also includes several important bugfixes for the GFN-FF, the numerical hessian evaluation, overflow fixes and many others.

Many thanks to Christian Hölzer (@hoelzerC), Albert Katbashev (@Albkat), Jeroen Koopman (@JayTheDog), Hagen Neugebauer (@haneug), Felix Pultar (@pultar), Thomas Rose (@Thomas3R), Jordy Schifferstein (@Jordy-prog), Marcel Stahn (@MtoLStoN) for contributing to this version of xtb.

Find the complete release notes here.