Source code for ase2sprkkr.asr.test.acceptance.test_relax
import pytest
[docs]
@pytest.mark.acceptance_test
def test_relax_fe_gpaw(asr_tmpdir):
from asr.relax import main
from ase.io import read
from ase import Atoms
a = 1.41973054
magmom = 2.26739285
Fe = Atoms('Fe',
positions=[[0., 0., 0.]],
cell=[[-a, a, a],
[a, -a, a],
[a, a, -a]],
magmoms=[magmom],
pbc=True)
Fe.write('unrelaxed.json')
main()
relaxed = read('structure.json')
magmoms = relaxed.get_initial_magnetic_moments()
assert magmoms[0] == pytest.approx(magmom, abs=0.1)