Published February 1, 2024 | Version v1.2.1
Software Open

MALA

Creators

  • 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
  • 2. Sandia National Laboratories (SNL)
  • 3. Oak Ridge National Laboratory (ORNL)
  • 4. Nvidia Corporation
  • 5. Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)

Description

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

Notes

If you use this software, please cite it using these metadata.

Files

mala-project/mala-v1.2.1.zip

Files (728.0 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/mala-project/mala/tree/v1.2.1 (URL)