def main(args):
if args.overwrite and os.path.exists(args.db_path):
logging.info("Removing old database at {}".format(args.db_path))
os.remove(args.db_path)
os.makedirs(os.path.dirname(args.db_path), exist_ok=True)
logging.info("parsing data...")
generate_db(args.file_path, args.db_path, args.atomic_properties,
args.molecular_properties)
logging.info("done...")
def parse(file_path, db_path, atomic_properties, molecular_properties):
"""
Runs the data parsing.
Args:
file_path (str): path to input file
db_path (str): path to output file
atomic_properties (str): property string for .xyz files
molecular_properties (list): list with molecular properties in
comment section
"""
save_config(cfg_dir=os.path.dirname(db_path))
generate_db(file_path, db_path, atomic_properties, molecular_properties)