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v1.2.1 - Minor Bugfixes #499

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merged 14 commits into from
Feb 1, 2024
Merged

v1.2.1 - Minor Bugfixes #499

merged 14 commits into from
Feb 1, 2024

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RandomDefaultUser
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This PR 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 adapte for this scenario)
  • Deactivated pytorch profiling by default, can still be manually enabled

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@srajama1 srajama1 left a comment

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Thanks Lenz! @RandomDefaultUser

@RandomDefaultUser RandomDefaultUser merged commit e55883f into master Feb 1, 2024
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3 participants