#!/usr/bin/env python3
"""
ASE cohesive energy example test with dependencies
"""
from ase.build import bulk
from ase.calculators.kim import KIM
from kim_query import get_lattice_constant_cubic
from kim_property import kim_property_create, kim_property_modify, kim_property_dump

# Grab the model name from standard input stream (stdin)
model = input("Enter a KIM model name:\n")
print(model)
print()

# Query for the fcc lattice constant
lattice_constant = get_lattice_constant_cubic([model], ["fcc"], ["Ar"], ["angstrom"])[0]

# Set up a primitive FCC Ar unit cell with periodic boundary conditions
atoms = bulk('Ar', 'fcc', a=lattice_constant)

# Initialize instance of the KIM ASE calculator for the given model and attach to atoms
# object
calc = KIM(model)
atoms.set_calculator(calc)

# Compute cohesive energy (and make positive to conform to sign convention in
# property definition 'cohesive-potential-energy-cubic-crystal')
ecohesive = -atoms.get_potential_energy()

# Echo to output
print(f"Cohesive energy = {ecohesive} eV/atom")
print()

# Create a property instance
prop_instance = kim_property_create(1, "cohesive-potential-energy-cubic-crystal")

# Set all the key-value pairs for this property instance
prop_instance = kim_property_modify(prop_instance, 1,
                             "key", "short-name", "source-value", 1, "fcc",
                             "key", "species", "source-value", 1, "Ar",
                             "key", "a", "source-value", lattice_constant,
                                         "source-unit", "angstrom",
                             "key", "basis-atom-coordinates", "source-value", "1", "1:3", 0.0, 0.0, 0.0,
                             "key", "basis-atom-coordinates", "source-value", "2", "1:3", 0.0, 0.5, 0.5,
                             "key", "basis-atom-coordinates", "source-value", "3", "1:3", 0.5, 0.0, 0.5,
                             "key", "basis-atom-coordinates", "source-value", "4", "1:3", 0.5, 0.5, 0.0,
                             "key", "space-group", "source-value", "Fm-3m",
                             "key", "cohesive-potential-energy", "source-value", ecohesive,
                                                                 "source-unit", "eV")

# Dump the results to results.edn file in 'output' subdir
kim_property_dump(prop_instance, "output/results.edn")