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
pressure_eV_angstrom3 = input("pressure (eV/angstrom^3)?\n")
if pressure_eV_angstrom3 != "":
    pressure_eV_angstrom3 = float(pressure_eV_angstrom3)
    print(pressure_eV_angstrom3)
else:
    print("No pressure given")
    pressure_eV_angstrom3 = None
cell_cauchy_stress_eV_angstrom3 = input(
    "Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/angstrom^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 = None
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)
successful_run = False
for structure in query_result:
    try:
        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,
            pressure_eV_angstrom3=pressure_eV_angstrom3,
            cell_cauchy_stress_eV_angstrom3=cell_cauchy_stress_eV_angstrom3,
            **runtime_args
        )
        successful_run = True
    except Exception as e:
        print(
            "The following exception prevented one of the parameter sets from "
            f"returning a result: \n{repr(e)}"
        )
        exc = e
if not successful_run:
    raise RuntimeError(
        "No parameter sets successfully ran. Last exception is attached, "
        "see output file for others, if any."
    ) from exc
test.deduplicate_property_instances(allow_rotation=False)
test.write_property_instances_to_file()
copy("kim-tools.log", "output/kim-tools.log")