#!/usr/bin/env python
"""
ASE cohesive energy example test with dependencies

Date: 2014/08/05
Author: Matt Bierbaum
"""
from ase.structure import bulk
from kimcalculator import KIMCalculator
from string import Template
import os

#grab from stdin (or a file)
model = raw_input("modelname=")
lattice_constant = raw_input("lattice constant=")
lattice_constant = 10**10 * float(lattice_constant)

# calculate the cohesive energy
calc = KIMCalculator(model)
slab = bulk('Ar', 'fcc', a=lattice_constant)
slab.set_calculator(calc)
energy = -slab.get_potential_energy()

# pack the results in a dictionary
results = {'lattice_constant': lattice_constant,
            'cohesive_energy': energy}

output = Template("""
[{
    "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal"
    "instance-id" 1
    "short-name" {
        "source-value"  ["fcc"]
    }
    "species" {
        "source-value"  ["Ar"]
    }
    "a" {
        "source-value"  $lattice_constant
        "source-unit"   "angstrom"
    }
    "basis-atom-coordinates" {
        "source-value"  [[0.0 0.0 0.0] [0.0 0.5 0.5] [0.5 0.0 0.5] [0.5 0.5 0.0]]
    }
    "space-group" {
        "source-value"  "Fm-3m"
    }
    "cohesive-potential-energy" {
        "source-value"  $cohesive_energy
        "source-unit"   "eV"
    }
}]""").substitute(**results)

with open(os.path.abspath("output/results.edn"), "w") as f:
    f.write(output)