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def test_create_database():
from ase.ga.data import PrepareDB
from ase.ga.data import DataConnection
import os
import numpy as np
db_file = 'gadb.db'
if os.path.isfile(db_file):
os.remove(db_file)
from ase.build import fcc111
atom_numbers = np.array([78, 78, 79, 79])
slab = fcc111('Ag', size=(4, 4, 2), vacuum=10.)
PrepareDB(db_file_name=db_file,
simulation_cell=slab,
stoichiometry=atom_numbers)
assert os.path.isfile(db_file)
dc = DataConnection(db_file)
slab_get = dc.get_slab()
an_get = dc.get_atom_numbers_to_optimize()
assert len(slab) == len(slab_get)
assert np.all(slab.numbers == slab_get.numbers)
assert np.all(slab.get_positions() == slab_get.get_positions())
assert np.all(an_get == atom_numbers)
os.remove(db_file)
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