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xtb version 6.5.1
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@awvwgk awvwgk released this 12 Jul 12:16
· 136 commits to main since this release
v6.5.1
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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

Contributors

TyBalduf, pprcht, and 2 other contributors
Assets 11
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