runner

#!/usr/bin/env python3

"""
Universal runner for Crystal Genome Tests.
"""

import json
from ast import literal_eval
from shutil import copy

from test_driver.test_driver import TestDriver

model_name = input("Model name?\n")
print(model_name)
temperature_K = input("Temperature (K)?\n")
if temperature_K != "":
    temperature_K = float(temperature_K)
    print(temperature_K)
else:
    print("No temperature given")
    temperature_K = 0
cell_cauchy_stress_eV_angstrom3 = input(
    "Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)?\n"
).split()
if cell_cauchy_stress_eV_angstrom3 != []:
    cell_cauchy_stress_eV_angstrom3 = [
        float(component) for component in cell_cauchy_stress_eV_angstrom3
    ]
    print(cell_cauchy_stress_eV_angstrom3)
else:
    print("No stress given")
    cell_cauchy_stress_eV_angstrom3 = [0, 0, 0, 0, 0, 0]
runtime_args_text = input("Runtime arguments (literal dictonary)?\n")
if runtime_args_text != "":
    runtime_args = literal_eval(runtime_args_text)
    print(runtime_args)
else:
    runtime_args = {}
    print("No runtime arguments given")
query_result = literal_eval(
    input("Initial parameters from query or test_generator (literal list of dicts)?\n")
)
print(json.dumps(query_result, indent=2))
test = TestDriver(model_name)
for structure in query_result:
    species_match = (
        structure["stoichiometric-species"]["source-value"]
        == query_result[0]["stoichiometric-species"]["source-value"]
    )
    prototype_match = (
        structure["prototype-label"]["source-value"]
        == query_result[0]["prototype-label"]["source-value"]
    )
    assert species_match and prototype_match, (
        "The input structures must have identical "
        "prototype-label and stoichiometric-species"
    )
    test(
        structure,
        temperature_K=temperature_K,
        cell_cauchy_stress_eV_angstrom3=cell_cauchy_stress_eV_angstrom3,
        **runtime_args
    )
test.write_property_instances_to_file()
copy("kim-tools.log", "output/kim-tools.log")