xtb version 6.5.0

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 their contributions to this project and making this release possible.

New features

• Implemented ORCA Hessian for thermo submodule (#504)
• Add Oniom calculator (#573, #574, #577, #581, #578)
• Use mctc library for geometry input / output, (#591, #594, #592)
  support QCSchema JSON, QChem molecule files and FHI-aims geometry.in inputs
• Allow printing of GFN-FF topology lists (#545, #570)
• Add parameters for GFN1(Si)-xTB (#550)
• Added C API option to call gradient calculations on point charges (#584)
• Writing GFN-FF adjacency to output (#497)
• Implement script driver (#579)
• Reparametrization of Pt in Toluene for ALPB. (#524)

Bug fixes

• Fix issues with structure converter (#604)
• Catch out-of-bounds indexing for constraints (#602)
• Don't check for existence of gfnff_topo (#595)
• Fix hessian calculations for single atoms (#587)
• Make sure to not allow filling more electrons than orbitals available (#526)
• Fix overflow of array for long dynamics (#554)
• Fix formatting in bond order printout (#544)
• Fix duplicated key entry in JSON dump (#537)
• Wrong cube sizing (#527)
• Initialize number of electrons in SP calculation (#525)
• Revert calculation of GFN-FF topological charges (#520)
• Bump C standard to C11 for using _Generic (#623)

Refactoring

• Add reference for ALPB and GBSA model (#502)
• Use unit testing framework (#517)
• Refactor CMake build files (#518)
• Remove dead-code (symparam, symtrans) (#522)
• Update meson build options (#533)
• Update handling of charges in GFN-FF (#558, #609)
• Refactoring of external drivers (#568, #582)
• Add hessian calculation to calculator type (#569)
• Cleanup printout of spin (#576)
• Use iso_c_binding for building signal handlers (#622)

New Contributors

• Christian Hölzer (@hoelzerC) made their first contribution in #497
• Jordy Schifferstein (@Jordy-prog) made their first contribution in #527
• Albert Katbashev (@Albkat) made their first contribution in #574
• Felix Pultar (@pultar) made their first contribution in #584

Full Changelog: v6.4.1...v6.5.0

Twitter: https://twitter.com/GrimmeLab/status/1526101122234167296