github grimme-lab/xtb v6.5.1
xtb version 6.5.1

latest releases: bleed, v6.7.1, v6.7.0...
3 years ago

Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release.

Bug fixes

  • Fixes for Windows build (#629)
  • Allow finding of installed test-drive dependencies (#633)
  • Calculate number of electrons before restart (#638)
  • Copy number of bonds for writing (#637)
  • Declare optional arguments in C-API (#636)
  • Fix MKL finding with Intel 2021 and newer (#640)
  • Added rr-ho interpolation for heat capacity in thermo module (#644)
  • Turn off GFN-FF fragmentation if it is not needed (#654)
  • Make c-api example MSVC compatible (#648)
  • Fixes Orca sanity check (#658)
  • Resolve out-of-bounds access in ONIOM (#661)

New Contributors

Full Changelog: v6.5.0...v6.5.1

source linux windows

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