Source code for ase2sprkkr.asr.test.test_setup_symmetrize

from .materials import Fe
import pytest
from pytest import approx


# XXX How to test for shifted origin, happens for Si
[docs] @pytest.mark.ci @pytest.mark.parametrize("inputatoms", [Fe]) def test_setup_symmetrize(asr_tmpdir_w_params, inputatoms): import numpy as np from asr.setup.symmetrize import main from ase.io import read, write np.random.seed(1234) atoms = inputatoms.copy() atoms.rattle(stdev=0.001) cell_cv = atoms.get_cell() cell_cv += (np.random.rand(3, 3) - 0.5) * 1e-5 atoms.set_cell(cell_cv) write('original.json', atoms) main() symmetrizedatoms = read('unrelaxed.json') assert symmetrizedatoms.cell.cellpar() == approx(inputatoms.cell.cellpar()) assert (symmetrizedatoms.get_scaled_positions() == approx(inputatoms.get_scaled_positions())) assert (symmetrizedatoms.get_initial_magnetic_moments() == approx(inputatoms.get_initial_magnetic_moments()))