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)