def _good_case(self, name=None):
# calculation of powder data
good_data = self._get_good_data(filename=name)
good_tester = AbinsModules.CalculatePowder(
filename=AbinsModules.AbinsTestHelpers.find_file(filename=name +
".phonon"),
abins_data=good_data["DFT"])
calculated_data = good_tester.calculate_data().extract()
# check if evaluated powder data is correct
for key in good_data["powder"]:
for i in good_data["powder"][key]:
self.assertEqual(
True,
np.allclose(good_data["powder"][key][i],
calculated_data[key][i]))
# check if loading powder data is correct
new_tester = AbinsModules.CalculatePowder(
filename=AbinsModules.AbinsTestHelpers.find_file(name + ".phonon"),
abins_data=good_data["DFT"])
loaded_data = new_tester.load_formatted_data().extract()
for key in good_data["powder"]:
for i in good_data["powder"][key]:
self.assertEqual(
True,
np.allclose(calculated_data[key][i], loaded_data[key][i]))
def _calculate_s(self):
powder_calculator = AbinsModules.CalculatePowder(filename=self._input_filename, abins_data=self._abins_data)
powder_data = powder_calculator.get_formatted_data()
calculate_s_powder = None
if self._instrument.get_name() in AbinsModules.AbinsConstants.ONE_DIMENSIONAL_INSTRUMENTS:
calculate_s_powder = self._calculate_s_powder_1d
s_data = calculate_s_powder(powder_data=powder_data)
return s_data
def _calculate_s(self):
# calculate powder data
powder_calculator = AbinsModules.CalculatePowder(filename=self._input_filename, abins_data=self._abins_data)
powder_calculator.get_formatted_data()
# free memory
self._abins_data = None
gc.collect()
# calculate S
calculate_s_powder = None
if self._instrument.get_name() in AbinsModules.AbinsConstants.ONE_DIMENSIONAL_INSTRUMENTS:
calculate_s_powder = self._calculate_s_powder_1d
s_data = calculate_s_powder()
return s_data
