Lazy loading euphonic

src/aiidalab_qe_vibroscopy/app/result/result.py

@@ -13,6 +13,13 @@
 from aiidalab_qe_vibroscopy.app.widgets.phononwidget import PhononWidget
 from aiidalab_qe_vibroscopy.app.widgets.phononmodel import PhononModel
 
+from aiidalab_qe_vibroscopy.app.widgets.euphonicwidget import (
+    EuphonicSuperWidget as EuphonicWidget,
+)
+from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import (
+    EuphonicBaseResultsModel as EuphonicModel,
+)
+
 
 class VibroResultsPanel(ResultsPanel[VibroResultsModel]):
     title = "Vibronic"
@@ -58,18 +65,23 @@ def render(self):
 
             tab_data.append(("Raman/IR spectra", irraman_widget))
 
-        needs_dielectri_tab = self._model.needs_dielectric_tab()
-
-        if needs_dielectri_tab:
+        needs_dielectric_tab = self._model.needs_dielectric_tab()
+        if needs_dielectric_tab:
             dielectric_model = DielectricModel()
             dielectric_widget = DielectricWidget(
                 model=dielectric_model,
                 node=vibro_node,
             )
             tab_data.append(("Dielectric Properties", dielectric_widget))
 
-        if self._model.needs_euphonic_tab():
-            tab_data.append(("Euphonic", ipw.HTML("euphonic_data")))
+        needs_euphonic_tab = self._model.needs_euphonic_tab()
+        if needs_euphonic_tab:
+            euphonic_model = EuphonicModel()
+            euphonic_widget = EuphonicWidget(
+                model=euphonic_model,
+                node=vibro_node,
+            )
+            tab_data.append(("Neutron scattering", euphonic_widget))
 
         # Assign children and titles dynamically
         self.tabs.children = [content for _, content in tab_data]

src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py

@@ -0,0 +1,252 @@
+import numpy as np
+import traitlets as tl
+import copy
+
+from aiidalab_qe_vibroscopy.utils.euphonic.data_manipulation.intensity_maps import (
+    AttrDict,
+    produce_bands_weigthed_data,
+    produce_powder_data,
+    generated_curated_data,
+    par_dict,
+    par_dict_powder,
+    export_euphonic_data,
+    generate_force_constant_instance,
+)
+
+from aiidalab_qe_vibroscopy.utils.euphonic.tab_widgets.euphonic_q_planes_widgets import (
+    produce_Q_section_modes,
+    produce_Q_section_spectrum,
+)
+
+from aiidalab_qe.common.mvc import Model
+
+
+class EuphonicBaseResultsModel(Model):
+    """Model for the neutron scattering results panel."""
+
+    # Here we mode all the model and data-controller, i.e. all the data and their
+    # manipulation to produce new spectra.
+    # plot-controller, i.e. scales, colors and so on, should be attached to the widget, I think.
+    # the above last point should be discussed more.
+
+    # For now, we do only the first of the following:
+    # 1. single crystal data: sc
+    # 2. powder average: pa
+    # 3. Q planes: qp
+    # TRY it on the detached app.
+
+    # AAA TOBE defined with respect to the type
+    spectra = {}
+    path = []
+    q_path = None
+
+    # Settings for single crystal and powder average
+    q_spacing = tl.Float(0.01)
+    energy_broadening = tl.Float(0.05)
+    energy_bins = tl.Int(200)
+    temperature = tl.Float(0)
+    weighting = tl.Unicode("coherent")
+
+    def fetch_data(self):
+        """Fetch the data from the database or from the uploaded files."""
+        # 1. from aiida, so we have the node
+        if self.node:
+            ins_data = export_euphonic_data(self.node)
+            self.fc = ins_data["fc"]
+            self.q_path = ins_data["q_path"]
+        # 2. from uploaded files...
+        else:
+            self.fc = self.upload_widget._read_phonopy_files(
+                fname=self.fname,
+                phonopy_yaml_content=self._model.phonopy_yaml_content,
+                fc_hdf5_content=self._model.fc_hdf5_content,
+            )
+
+    def _inject_single_crystal_settings(
+        self,
+    ):
+        self.parameters = copy.deepcopy(
+            par_dict
+        )  # need to be different if powder or q section.
+        self._callback_spectra_generation = produce_bands_weigthed_data
+        # Dynamically add a trait for single crystal settings
+        self.add_traits(custom_kpath=tl.Unicode(""))
+
+    def _inject_powder_settings(
+        self,
+    ):
+        self.parameters = copy.deepcopy(par_dict_powder)
+        self._callback_spectra_generation = produce_powder_data
+        # Dynamically add a trait for powder settings
+        self.add_traits(q_min=tl.Float(0.0))
+        self.add_traits(q_max=tl.Float(1))
+        self.add_traits(npts=tl.Int(100))
+
+    def _inject_qsection_settings(
+        self,
+    ):
+        # self._callback_spectra_generation = produce_Q_section_modes
+        # Dynamically add a trait for q section settings
+        self.add_traits(center_e=tl.Float(0.0))
+        self.add_traits(Q0_vec=tl.List(trait=tl.Float(), default_value=[0.0, 0.0, 0.0]))
+        self.add_traits(
+            h_vec=tl.List(trait=tl.Float(), default_value=[1, 1, 1, 100, 1])
+        )
+        self.add_traits(
+            k_vec=tl.List(trait=tl.Float(), default_value=[1, 1, 1, 100, 1])
+        )
+
+    def set_model_state(self, parameters: dict):
+        for k, v in parameters.items():
+            setattr(self, k, v)
+
+    def _get_default(self, trait):
+        if trait in ["h_vec", "k_vec"]:
+            return [1, 1, 1, 100, 1]
+        elif trait == "Q0_vec":
+            return [0.0, 0.0, 0.0]
+        return self.traits()[trait].default_value
+
+    def get_model_state(self):
+        return {trait: getattr(self, trait) for trait in self.traits()}
+
+    def reset(
+        self,
+    ):
+        with self.hold_trait_notifications():
+            for trait in self.traits():
+                setattr(self, trait, self._get_default(trait))
+
+    def _update_spectra(
+        self,
+    ):
+        # This is used to update the spectra when the parameters are changed
+        # and the
+        if not hasattr(self, "parameters"):
+            self._inject_single_crystal_settings()
+
+        self.parameters.update(self.get_model_state())
+        parameters_ = AttrDict(self.parameters)
+
+        # custom linear path
+        custom_kpath = self.custom_kpath if hasattr(self, "custom_kpath") else ""
+        if len(custom_kpath) > 1:
+            coordinates, labels = self.curate_path_and_labels()
+            qpath = {
+                "coordinates": coordinates,
+                "labels": labels,  # ["$\Gamma$","X","X","(1,1,1)"],
+                "delta_q": parameters_["q_spacing"],
+            }
+        else:
+            qpath = copy.deepcopy(self.q_path)
+            if qpath:
+                qpath["delta_q"] = parameters_["q_spacing"]
+
+        spectra, parameters = self._callback_spectra_generation(
+            params=parameters_,
+            fc=self.fc,
+            linear_path=qpath,
+            plot=False,
+        )
+
+        # curated spectra (labels and so on...)
+        if hasattr(self, "custom_kpath"):  # single crystal case
+            self.x, self.y = np.meshgrid(
+                spectra[0].x_data.magnitude, spectra[0].y_data.magnitude
+            )
+            (
+                self.final_xspectra,
+                self.final_zspectra,
+                self.ticks_positions,
+                self.ticks_labels,
+            ) = generated_curated_data(spectra)
+        else:
+            # Spectrum2D as output of the powder data
+            self.x, self.y = np.meshgrid(
+                spectra.x_data.magnitude, spectra.y_data.magnitude
+            )
+
+            # we don't need to curate the powder data,
+            # we can directly use them:
+            self.final_xspectra = spectra.x_data.magnitude
+            self.final_zspectra = spectra.z_data.magnitude
+
+    def _update_qsection_spectra(
+        self,
+    ):
+        parameters_ = AttrDict(
+            {
+                "h": np.array([i for i in self.h_vec[:-2]]),
+                "k": np.array([i for i in self.k_vec[:-2]]),
+                "n_h": int(self.h_vec[-2]),
+                "n_k": int(self.k_vec[-2]),
+                "h_extension": self.h_vec[-1],
+                "k_extension": self.k_vec[-1],
+                "Q0": np.array([i for i in self.Q0_vec[:]]),
+                "ecenter": self.center_e,
+                "deltaE": self.energy_broadening,
+                "bins": self.energy_bins,
+                "spectrum_type": self.weighting,
+                "temperature": self.temperature,
+            }
+        )
+
+        modes, q_array, h_array, k_array, labels, dw = produce_Q_section_modes(
+            self.fc,
+            h=parameters_.h,
+            k=parameters_.k,
+            Q0=parameters_.Q0,
+            n_h=parameters_.n_h,
+            n_k=parameters_.n_k,
+            h_extension=parameters_.h_extension,
+            k_extension=parameters_.k_extension,
+            temperature=parameters_.temperature,
+        )
+
+        self.av_spec, self.q_array, self.h_array, self.k_array, self.labels = (
+            produce_Q_section_spectrum(
+                modes,
+                q_array,
+                h_array,
+                k_array,
+                ecenter=parameters_.ecenter,
+                deltaE=parameters_.deltaE,
+                bins=parameters_.bins,
+                spectrum_type=parameters_.spectrum_type,
+                dw=dw,
+                labels=labels,
+            )
+        )
+
+    def curate_path_and_labels(
+        self,
+    ):
+        # This is used to curate the path and labels of the spectra if custom kpath is provided.
+        # I do not like this implementation (MB)
+        coordinates = []
+        labels = []
+        path = self.custom_kpath
+        linear_paths = path.split("|")
+        for i in linear_paths:
+            scoords = []
+            s = i.split(
+                " - "
+            )  # not i.split("-"), otherwise also the minus of the negative numbers are used for the splitting.
+            for k in s:
+                labels.append(k.strip())
+                # AAA missing support for fractions.
+                l = tuple(map(float, [kk for kk in k.strip().split(" ")]))  # noqa: E741
+                scoords.append(l)
+            coordinates.append(scoords)
+        return coordinates, labels
+
+    def _clone(self):
+        return copy.deepcopy(self)
+
+    def produce_phonopy_files(self):
+        # This is used to produce the phonopy files from
+        # PhonopyCalculation data. The files are phonopy.yaml and force_constants.hdf5
+        phonopy_yaml, fc_hdf5 = generate_force_constant_instance(
+            self.node.phonon_bands.creator, mode="download"
+        )
+        return phonopy_yaml, fc_hdf5