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base repository: grimme-lab/xtb
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base: v6.5.0
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head repository: grimme-lab/xtb
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compare: v6.5.1
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  • 12 commits
  • 17 files changed
  • 5 contributors

Commits on May 18, 2022

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Commits on May 24, 2022

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Commits on May 26, 2022

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Commits on Jun 13, 2022

  1. Added RR-HO interpolation for heat capacity in thermo.f90 (#644)

    Signed-off-by: Philipp Pracht <pracht@pc.rwth-aachen.de>
    pprcht authored Jun 13, 2022
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Commits on Jun 27, 2022

  1. Turn off GFN-FF fragmentation if it is not needed. (#654)

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
    MtoLStoN authored Jun 27, 2022
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  2. Make c-api example MSVC compatible (#648)

    MSVC cl has stricter rules about constants than other compilers
    (e.g variables declared `const` are not constant at compile time and so
    aren't consider constant). This means the compiler won't allow `const`
    variables to be used to declare array sizes.
    
    The changes here explicitly allocate/free memory for arrays so that
    the MSVC cl compiler can run this example. The c-api itself should work
    without these changes, but the example was incompatible and was halting
    compilation.
    
    Signed-off-by: Ty <ty.balduf@schrodinger.com>
    TyBalduf authored Jun 27, 2022
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Commits on Jul 1, 2022

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Commits on Jul 8, 2022

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Commits on Jul 11, 2022

  1. Release version 6.5.1 (#662)

    awvwgk authored Jul 11, 2022
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