def _calculate_crystal(self): _dw_crystal = AbinsModules.CalculateDWSingleCrystal(temperature=self._temperature, abins_data=self._abins_data) _dw_crystal_data = _dw_crystal.calculate_data() _crystal_data = AbinsModules.SingleCrystalData() _crystal_data.set(abins_data=self._abins_data, dw_crystal_data=_dw_crystal_data) return _crystal_data
def load_data(self): _data = self.load(list_of_datasets=["dw"]) _num_atoms = _data["datasets"]["dw"].shape[0] _dw_crystal_data = AbinsModules.DWSingleCrystalData(temperature=self._temperature, num_atoms=_num_atoms) _dw_crystal_data.set(items=_data["datasets"]["dw"]) _crystal_data = AbinsModules.SingleCrystalData() _crystal_data.set(abins_data=self._abins_data, dw_crystal_data=_dw_crystal_data) return _crystal_data