8000 Comparing v0.4.0...v0.4.1 · grimme-lab/mctc-lib · GitHub
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base repository: grimme-lab/mctc-lib
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base: v0.4.0
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head repository: grimme-lab/mctc-lib
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compare: v0.4.1
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  • 2 commits
  • 6 files changed
  • 2 contributors

Commits on Apr 3, 2025

  1. Initialize private arrays with zero (#81) 

    In `add_coordination_number_derivs` the gradient and sigma can contain
entries from previous contributions (`inout` instead of `out`). Thus, we
cannot use them to allocate the private arrays. I added a test to catch
errors like this in the future.

---------

Co-authored-by: Marvin Friede <51965259+marvinfriede@users.noreply.github.com>
    @thfroitzheim @marvinfriede
    thfroitzheim and marvinfriede authored Apr 3, 2025
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  2. Bump version to 0.4.1 (#82)

    @thfroitzheim
    thfroitzheim authored Apr 3, 2025
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