import os import subprocess from .MK_read.main import dump_dat from pathlib import Path def convert(tar_file,typelabel_dat): """ Get a typelabel-only (for usage with a KIM SM) data file from a CHARMM-GUI .tgz file Args: tar_file: CHARMM-GUI tgz typelabel_dat: path to data file to write. Parent dirs will be created if they don't exist """ subprocess.check_output("tar --wildcards --strip-components=2 -xkf %s charmm-gui*/lammps/step3_input.data"%tar_file,shell=True) Path(os.path.dirname(typelabel_dat)).mkdir(parents=True, exist_ok=True) dump_dat('step3_input.data',typelabel_dat) os.remove('step3_input.data')