import numpy as np
from ase.lattice import bulk
from ase.calculators.singlepoint import SinglePointCalculator
from abcd.structurebox import StructureBox
from abcd.authentication import Credentials
import mongobackend.mongobackend as mongobackend
box = StructureBox(mongobackend.MongoDBBackend('localhost', 27017))
token = box.authenticate(Credentials('martin'))
box.remove(token, {}, False)
N = 10
for i in range(N):
atoms = bulk('Si', crystalstructure='diamond', a=5.43, cubic=True)
atoms.rattle()
# simulate a calculation with random results
e = np.random.uniform()
f = np.random.uniform(size=3 * len(atoms)).reshape((len(atoms), 3))
s = np.random.uniform(size=9).reshape((3, 3))
calc = SinglePointCalculator(atoms, energy=e, forces=f, stress=s)
atoms.set_calculator(calc)
f = atoms.get_forces()
e = atoms.get_potential_energy()
# add some arbitrary data
atoms.info['integer_info'] = 42
atoms.info['real_info'] = 217
atoms.info['config_type'] = 'diamond'
import numpy as np
from ase.lattice import bulk
from ase.calculators.singlepoint import SinglePointCalculator
from abcd.structurebox import StructureBox
from abcd.authentication import Credentials
import mongobackend.mongobackend as mongobackend
box = StructureBox(mongobackend.MongoDBBackend('localhost', 27017))
token = box.authenticate(Credentials('martin'))
box.remove(token, {}, False)
N = 10
for i in range(N):
atoms = bulk('Si', crystalstructure='diamond', a=5.43, cubic=True)
atoms.rattle()
# simulate a calculation with random results
e = np.random.uniform()
f = np.random.uniform(size=3*len(atoms)).reshape((len(atoms), 3))
s = np.random.uniform(size=9).reshape((3, 3))
calc = SinglePointCalculator(atoms, energy=e, forces=f, stress=s)
atoms.set_calculator(calc)
f = atoms.get_forces()
e = atoms.get_potential_energy()
# add some arbitrary data
atoms.info['integer_info'] = 42
atoms.info['real_info'] = 217
