1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
|
# fmt: off
import os
import numpy as np
from ase.build import fcc111
from ase.ga.data import DataConnection, PrepareDB
def test_create_database(tmp_path):
db_file = tmp_path / 'gadb.db'
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)
|
