Source code for ase2sprkkr.asr.test.test_bse

import pytest


[docs] @pytest.mark.ci def test_bse(asr_tmpdir_w_params, test_material, mockgpaw, mocker, get_webcontent): import gpaw import gpaw.occupations from gpaw.response.bse import BSE mocker.patch.object(gpaw.GPAW, "_get_band_gap") gpaw.GPAW._get_band_gap.return_value = 1.0 mocker.patch.object(gpaw.GPAW, "_get_fermi_level") gpaw.GPAW._get_fermi_level.return_value = 0.5 mocker.patch.object(gpaw.occupations, "FermiDirac") gpaw.occupations.FermiDirac.return_value = None from asr.bse import main test_material.write("structure.json") ndim = sum(test_material.pbc) def calculate(self): E_B = 1.0 data = {} data['E_B'] = E_B data['__key_descriptions__'] = \ {'E_B': 'KVP: BSE binding energy (Exc. bind. energy) [eV]'} return data mocker.patch.object(BSE, "calculate", calculate) if ndim > 1: main() get_webcontent() else: with pytest.raises(NotImplementedError): main()