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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
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Added RR-HO interpolation for heat capacity in thermo.f90 (#644)
Signed-off-by: Philipp Pracht <pracht@pc.rwth-aachen.de>
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Commits on Jun 27, 2022
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Turn off GFN-FF fragmentation if it is not needed. (#654)
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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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>
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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
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