v0.0.2

Added

• Iterative training procedure by finding problematic structures.
• Bayesian optimization for hyperparameter search.
• Basic logging capabilities.
• Write JSON file after training with useful information.
• Specify validation structures when training.

Changed

• Sort md5_data keys for consistency.
• Renamed add_pes_data to add_pes_json
• asdict is now a method instead of a property.
• Removed sGDML dependency.
• Use relative imports.
• Hyperparameter grid search in mbGDMLTrain class.
• Moved sGDML modified training routines to _train.py.
• Changed Rset_md5 to r_prov_ids and Rset_info to r_prov_specs.
• Improved the write_xyz and string_coords functions.
• comp_ids is now a 1D array where the index of the label is the entity_id.

Fixed

• Grammar and typos in documentation.
• Address Sphinx documentation warnings and errors.
• Only deploy documentation on keithgroup repo.
• Correct dataSet Rset_info documentation.

Removed

• qc module. This does not belong in this package.