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Release 0.6.8

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@github-actions github-actions released this 20 Dec 20:58
· 29 commits to f5aca411399bebbe81b68cce3a4943435d2e6418 since this release

0.6.8 - 2024-04-05

Changed

  • Updated celery from buggy 5.3.1 that would feed gradients to parallel_hessian in random orders causing the wrong gradients to be applied to the wrong atoms. Now using ^5.3.4 which fixes this issue.
  • Tightened many >= package dependencies to more tight ^ dependencies to avoid breaking changes in the future.
  • Changed tests for parallel_hessian and parallel_frequency_analysis to test for correctness of the results rather than just that the function runs without error. This would capture a future regression where celery returns results in the wrong order.
  • Updated all dependencies to the latest versions. (poetry update)