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v1.2.1 - Minor bufixes

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@RandomDefaultUser RandomDefaultUser released this 01 Feb 08:57
· 429 commits to develop since this release
v1.2.1
40784b2

This release fixes some minor issues and bugs, and updates some of the meta information. It also serves as a point of reference for an upcoming scientific work.

Change notes:

  • Updated MALA logos
  • Updated Tester class to also give Kohn-Sham energies alongside LDOS calculations
  • Updated CITATION.cff file to reflect new team members and scientific supervisors
  • Fixed bug that would crash models trained with horovod when loaded for inference without horovod
  • Fixed bug that would crash training when using Optuna+MPI for hyperparameter optimization (GPU compute graph usage had not been properly adaptable for this scenario)
  • Deactivated pytorch profiling by default, can still be manually enabled
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