extract_pairstyle#
- autoplex.data.rss.utils.extract_pairstyle(ace_label, ace_json, ace_table)[source]#
Extract the pair style and coefficients from ACE potential files for running LAMMPS.
- Parameters:
ace_label (str) – Label for the ACE potential.
ace_json (str) – Path to the JSON file of ACE potential.
ace_table (str) – Path to the table file containing pairwise coefficients of ACE potential.
- Return type:
tuple[dict[str, int], list[str]]