def test_lorentzian_function(self): wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file, Function='Lorentzian') self.assertEquals(wks.getNumberHistograms(), 2) v_axis_values = wks.getAxis(1).extractValues() self.assertEquals(v_axis_values[0], 'Lorentzian') self.assertEquals(v_axis_values[1], 'Stick')
def test_ir_active(self): spec_type = 'IR_Active' wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file, SpectrumType=spec_type) self.assertEquals(wks.getNumberHistograms(), 2) v_axis_values = wks.getAxis(1).extractValues() self.assertEquals(v_axis_values[0], 'Gaussian') self.assertEquals(v_axis_values[1], 'Stick')
def test_castep_load(self): wks = SimulatedDensityOfStates(CASTEPFile=self._castep_file) self.assertEquals(wks.getNumberHistograms(), 2) v_axis_values = wks.getAxis(1).extractValues() self.assertEquals(v_axis_values[0], 'Gaussian') self.assertEquals(v_axis_values[1], 'Stick')
def test_phonon_load(self): wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file) self.assertEqual(wks.getNumberHistograms(), 2) v_axis_values = wks.getAxis(1).extractValues() self.assertEqual(v_axis_values[0], 'Gaussian') self.assertEqual(v_axis_values[1], 'Stick')