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Releases: qcscine/xtb_wrapper

Release 3.0.1

26 Aug 04:18
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Changes:

  • Fix segfault if an empty structure was supplied

Release 3.0.0

20 Nov 11:02
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Changes:

  • Enable external point charges for QM/MM
  • Update address in license

Release 2.0.0

12 May 07:05
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Changes:

  • Change to xtb version 6.5.1
  • Support of zero electron systems
  • Various bugfixes and improvements

Release 1.0.2

12 Aug 05:01
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Changes:

  • Improve dependency search in installation

Release 1.0.1

23 Jun 06:55
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Changes:

  • Various bugfixes and improvements

Release 1.0.0

15 Dec 07:59
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Changes:

  • Binds xtb including:
    • GFN0-xTB
    • GFN1-xTB (formerly GFN-xTB)
    • GFN2-xTB
    • GFN-FF
  • Allows for implicit solvation unsing the GBSA model, when using GFN1, GFN2 and GFN-FF