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xtb version 6.2.1
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@awvwgk awvwgk released this 25 Oct 12:45
v6.2.1
bf8695d
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Maintenance and bugfix (:beetle:) release.

  • add version number notice including git commit
  • optional arguments for the C-API using C NULL/C++ nullptr
  • allow multiplicity in API
  • add GBSA solvation for GFN0 via API
  • allow GFN1 interface to return partial charges, dipole moments, bond orders, ...
  • custom solvent parameters and preloading from API
  • GBSA solvation free energy, Born-radii and SASA are available in Python
  • Bugfix: GBSA raise calls used wrong interface 🪲
  • Bugfix: C-API calls to calculators used wrong interface 🪲
  • Bugfix: SDF input read in the wrong order 🪲
  • Bugfix: thermodynamic functions including isotope information 🪲

This release is breaking API compatibility to version 6.2

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