def test_lagrange_exists(self):
Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=(self._squaricn + ".phonon"),
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument="Lagrange",
Setting="Cu(331) (Lagrange)",
Atoms=self._atoms,
Scale=self._scale,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace="squaricn-lagrange")
def case_restart_diff_order(self, order=None):
"""
The considered testing scenario looks as follows. First calculations are performed for
self._quantum_order_event. Then calculations are performed for order (different quantum order event). In case
order > self._quantum_order_event then S should be calculated. Otherwise, it will be loaded from an hdf file.
:param order: number of quantum order event for which restart should be done.
"""
self.case_from_scratch()
DeleteWorkspace(self._output_name)
Abins(DFTprogram=self._dft_program, PhononFile=self._system_name + self._extension[self._dft_program],
Temperature=self._temperature, SampleForm=self._sample_form, Instrument=self._instrument_name,
Atoms=self._atoms, SumContributions=self._sum_contributions, Scale=self._scale,
QuantumOrderEventsNumber=str(order), ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._output_name)
def test_good_case(self):
good_names = [
self._wrk_name, self._wrk_name + "_Si",
self._wrk_name + "_Si_total"
]
Abins(VibrationalOrPhononFile=self._Si2 + ".phonon",
OutputWorkspace=self._wrk_name)
names = mtd.getObjectNames()
# Builtin cmp has been removed in Python 3
def _cmp(a, b):
return (a > b) - (a < b)
self.assertAlmostEqual(0, _cmp(good_names, names))
def test_scale(self):
"""
Test if scaling is correct.
@return:
"""
wrk_ref = Abins(
AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._squaricn + ".phonon",
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
Atoms=self._atoms,
Scale=self._scale,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._squaricn + "_ref")
wrk = Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._squaricn + ".phonon",
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
Atoms=self._atoms,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=self._quantum_order_events_number,
Scale=10,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace="squaricn_scale")
ref = Scale(wrk_ref, Factor=10)
(result, messages) = CompareWorkspaces(wrk,
ref,
Tolerance=self._tolerance)
self.assertEqual(result, True)
def case_from_scratch(self):
"""
User performs calculation from scratch (not loaded from hdf file). All data is calculated.
"""
Abins(AbInitioProgram=self._ab_initio_program,
VibrationalOrPhononFile=self._system_name +
self._extension[self._ab_initio_program],
TemperatureInKelvin=self._temperature,
SampleForm=self._sample_form,
Instrument=self._instrument_name,
BinWidthInWavenumber=self._bin_width,
Atoms=self._atoms,
SumContributions=self._sum_contributions,
QuantumOrderEventsNumber=str(self._quantum_order_event),
Scale=self._scale,
ScaleByCrossSection=self._cross_section_factor,
OutputWorkspace=self._output_name)