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v0.0.1

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@RandomDefaultUser RandomDefaultUser released this 08 Jun 12:58
· 2168 commits to master since this release

Current features:

  • Preprocessing of QE data using LAMMPS interface and parsers
  • Networks can be created and trained using pytorch
  • Hyperparameter optimization using optuna
    • experimental: orthogonal array tuning and neural architecture search without training supported
  • Postprocessing using QE total energy module