Source code for ase2sprkkr.asr.test.test_formalpolarization

import pytest
import numpy as np
from ase import Atoms


[docs] @pytest.mark.ci def test_formalpolarization(asr_tmpdir_w_params, mockgpaw, test_material): from asr.formalpolarization import main test_material.write('structure.json') main()
abn = 2.51 BN = Atoms( "BN", scaled_positions=[[0, 0, 0], [1 / 3, 2 / 3, 0]], cell=[ [abn, 0.0, 0.0], [-0.5 * abn, np.sqrt(3) / 2 * abn, 0], [0.0, 0.0, 15.0], ], pbc=[True, True, False], ) Ag_chain = Atoms( "Ag", scaled_positions=[[0, 0, 0]], cell=[ [15.0, 0.0, 0.0], [0.0, 15.0, 0.0], [0.0, 0.0, 2], ], pbc=[False, False, True], ) bad_atoms = [BN, Ag_chain]
[docs] @pytest.mark.ci @pytest.mark.parametrize("atoms", bad_atoms) def test_formalpolarization_test_atoms_too_close_to_boundary( asr_tmpdir_w_params, mockgpaw, atoms): from asr.formalpolarization import AtomsTooCloseToBoundary, main atoms.write("structure.json") with pytest.raises(AtomsTooCloseToBoundary): main()