prepare_fit_environment#
- autoplex.fitting.common.utils.prepare_fit_environment(database_dir, mlip_path, glue_xml, train_name='train.extxyz', test_name='test.extxyz', glue_name='glue.xml')[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.
glue_name (str) – name of the glue.xml file or path.
- Return type:
the MLIP file path.