run.py

import argparse
import subprocess
from kim_tools.test_driver.core import query_crystal_structures
from test_driver.test_driver import TestDriver


if __name__ == '__main__':
    # Argument parsing
    parser = argparse.ArgumentParser(description='Pass arguments to the KIM test driver')
    parser.add_argument('-m', '--model', help='Pass model for test driver to run', required=True)
    parser.add_argument('-s', '--stoichiometry', help='Stoichiometry of structure to test', nargs='+',
                        required=True)
    parser.add_argument('-p', '--prototype', help='Prototype ASE label', required=True)
    parser.add_argument('-t', '--temperature', help='Temperature in K', required=False)
    args = parser.parse_args()

    # Get arguments
    model_name = args.model
    stoich = args.stoichiometry
    prot = args.prototype
    temperature_K = 293.15 if args.temperature is None else float(args.temperature)

    # Run test
    subprocess.run(f"kim-api-collections-management install user {model_name}", shell=True)
    test_driver = TestDriver(model_name)
    list_of_queried_structures = query_crystal_structures(kim_model_name=model_name,
                                                          stoichiometric_species=stoich,
                                                          prototype_label=prot)

    for i, queried_structure in enumerate(list_of_queried_structures):
        try:
            test_driver(queried_structure, temperature_K=temperature_K,
                        repeat=(0, 0, 0),
                        lammps_command="mpirun -np 20 --bind-to none lmp_mpi")
        except Exception as e:
            print(f"Got exception {repr(e)}")
    test_driver.write_property_instances_to_file()