v0.1.0 - Accelerating Finite-Temperature DFT with DNN

First alpha release of MALA. This code accompanies the publication of the same name (https://doi.org/10.1103/PhysRevB.104.035120).

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 (available as separate repository)

Test data repository version: v0.1.0