Example #1
0
 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_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')
Example #3
0
 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_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_lorentzian_function(self):
     ws = SimulatedDensityOfStates(File=self._file_name, Function='Lorentzian')
     self.assertEquals(ws.getNumberHistograms(), 1)
 def test_ir_active(self):
     spec_type = 'IR_Active'
     ws = SimulatedDensityOfStates(File=self._file_name, SpectrumType=spec_type)
     self.assertEquals(ws.getNumberHistograms(), 1)
 def test_castep_load(self):
     ws = SimulatedDensityOfStates(File='squaricn.castep')
     self.assertEquals(ws.getNumberHistograms(), 1)
 def test_phonon_load(self):
     ws = SimulatedDensityOfStates(File=self._file_name)
     self.assertEquals(ws.getNumberHistograms(), 1)
 def test_peak_width_function(self):
     wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
                                    PeakWidth='0.1*energy')
     self.assertEquals(wks.getNumberHistograms(), 2)
 def test_peak_width(self):
     wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
                                    PeakWidth='0.3')
     self.assertEqual(wks.getNumberHistograms(), 2)
 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_temperature(self):
     wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
                                    Temperature=50)
     self.assertEquals(wks.getNumberHistograms(), 2)
Example #13
0
 def test_peak_width_function(self):
     wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
                                    PeakWidth='0.1*energy')
     self.assertEquals(wks.getNumberHistograms(), 2)
Example #14
0
 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')
Example #15
0
 def test_temperature(self):
     wks = SimulatedDensityOfStates(PHONONFile=self._phonon_file,
                                    Temperature=50)
     self.assertEquals(wks.getNumberHistograms(), 2)
 def test_peak_width_function(self):
     ws = SimulatedDensityOfStates(File=self._file_name, PeakWidth='0.1*energy')
     self.assertEquals(ws.getNumberHistograms(), 1)
 def test_temperature(self):
     ws = SimulatedDensityOfStates(File=self._file_name, Temperature=50)
     self.assertEquals(ws.getNumberHistograms(), 1)
 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')