qmcblip.sgdml package

sGDML

qmcblip.sgdml.db_to_sgdml(db_file, dataset_file, name=None)

Convert an ASE DB to a sGDML dataset.

Note

Licensed under MIT license. Copyright (c) 2018-2020 Stefan Chmiela

Parameters

• db_file (Path) – database filename.

• dataset_file (Path) – sGDML dataset file.

• name (str) – name of the new dataset.

Submodules

• qmcblip.sgdml.quicksim module
• qmcblip.sgdml.utils module