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
|
# fmt: off
import pytest
from ase.build import bulk
from ase.io.siesta_output import OutputReader
def test_siesta_read_eigenvalues_soc(datadir, config_file, tmp_path):
""" In this test, we read a stored siesta.EIG file."""
reader = OutputReader(prefix='siesta', directory=tmp_path)
assert reader.read_eigenvalues() == {}
reader = OutputReader(prefix='siesta', directory=datadir / 'siesta')
dct = reader.read_eigenvalues()
assert dct['eigenvalues'].shape == (1, 1, 30)
@pytest.mark.calculator('siesta')
def test_siesta_read_eigenvalues(factory):
# Test real calculation which produces a gapped .EIG file
atoms = bulk('Si')
calc = factory.calc(kpts=[2, 1, 1])
atoms.calc = calc
atoms.get_potential_energy()
assert calc.results['eigenvalues'].shape[:2] == (1, 2) # spins x kpts
assert calc.get_k_point_weights().shape == (2,)
assert calc.get_ibz_k_points().shape == (2, 3)
assert calc.get_number_of_spins() == 1
|
