prepare_fit_environment

prepare_fit_environment#

autoplex.fitting.common.utils.prepare_fit_environment(database_dir, mlip_path, glue_xml, train_name='train.extxyz', test_name='test.extxyz')[source]#

Prepare the environment for the fit.

Parameters:

  • database_dir (Path) – Path to database directory.

  • mlip_path (Path) – Path to the MLIP fit run (cwd).

  • glue_xml (bool) – use the glue.xml core potential instead of fitting 2b terms.

  • train_name (str) – name of the training data file.

  • test_name (str) – name of the test data file.

Return type:

the MLIP file path.