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
31
|
import pytest
from ase import Atoms
from ase.lattice import all_variants
from ase.build.supercells import make_supercell
from ase.calculators.emt import EMT
def emt_energy_per_atom(atoms):
atoms = atoms.copy()
atoms.calc = EMT()
return atoms.get_potential_energy() / len(atoms)
@pytest.mark.parametrize('lat', [var for var in all_variants()
if var.ndim == 3])
def test_conventional_map(lat):
if not hasattr(lat, 'conventional_cellmap'):
pytest.skip()
conv_lat = lat.conventional()
prim_atoms = Atoms('Au', cell=lat.tocell(), pbc=1)
conv_atoms = make_supercell(prim_atoms, lat.conventional_cellmap)
e1 = emt_energy_per_atom(prim_atoms)
e2 = emt_energy_per_atom(conv_atoms)
assert e1 == pytest.approx(e2)
assert conv_lat.cellpar() == pytest.approx(conv_atoms.cell.cellpar())
# Rule out also that cells could differ by a rotation:
assert conv_lat.tocell()[:] == pytest.approx(conv_atoms.cell[:])
|
