run_ase_gap#
- autoplex.fitting.common.utils.run_ase_gap(num_processes_fit, data_path, xml_file, filename, glue_xml=False)[source]#
ASE-GAP runner.
- Parameters:
num_processes_fit (int) – number of threads to be used for the run.
data_path (str) – Path to the data file.
filename (str) – Name of the output file.
glue_xml (bool) – Use the glue.xml core potential instead of fitting 2b terms.
xml_file (str)
- Return type:
None