new_widgets_modelf for euphonic tab

src/aiidalab_qe_vibroscopy/app/result/result.py

@@ -13,12 +13,14 @@
 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,
-)
+# from aiidalab_qe_vibroscopy.app.widgets.euphonicwidget import (
+#     EuphonicSuperWidget as EuphonicWidget,
+# )
+# from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import (
+#     EuphonicBaseResultsModel as EuphonicModel,
+# )
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.model import EuphonicModel
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.widget import EuphonicWidget
 
 
 class VibroResultsPanel(ResultsPanel[VibroResultsModel]):

src/aiidalab_qe_vibroscopy/app/widgets/euphonic/model.py

@@ -0,0 +1,15 @@
+from aiidalab_qe.common.panel import ResultsModel
+from aiida.common.extendeddicts import AttributeDict
+import traitlets as tl
+from aiidalab_qe_vibroscopy.utils.euphonic.data_manipulation.intensity_maps import (
+    export_euphonic_data,
+)
+
+
+class EuphonicModel(ResultsModel):
+    node = tl.Instance(AttributeDict, allow_none=True)
+
+    def fetch_data(self):
+        ins_data = export_euphonic_data(self.node)
+        self.fc = ins_data["fc"]
+        self.q_path = ins_data["q_path"]

src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_model.py

@@ -0,0 +1,8 @@
+from __future__ import annotations
+from aiidalab_qe.common.mvc import Model
+import traitlets as tl
+from aiida.common.extendeddicts import AttributeDict
+
+
+class PowderFullModel(Model):
+    vibro = tl.Instance(AttributeDict, allow_none=True)

src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_widget.py

@@ -0,0 +1,40 @@
+import ipywidgets as ipw
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.powder_full_model import (
+    PowderFullModel,
+)
+
+
+class PowderFullWidget(ipw.VBox):
+    def __init__(self, model: PowderFullModel, node: None, **kwargs):
+        super().__init__(
+            children=[ipw.HTML("Loading Powder data...")],
+            **kwargs,
+        )
+        self._model = model
+        self._model.vibro = node
+        self.rendered = False
+
+    def render(self):
+        if self.rendered:
+            return
+
+        self.children = [ipw.HTML("Here goes widgets for Powder data")]
+
+        self.rendered = True
+
+    #     self._model.fetch_data()
+    #     self._needs_powder_widget()
+    #     self.render_widgets()
+
+    # def _needs_powder_widget(self):
+    #     if self._model.needs_powder_tab:
+    #         self.powder_model = PowderModel()
+    #         self.powder_widget = PowderWidget(
+    #             model=self.powder_model,
+    #             node=self._model.vibro,
+    #         )
+    #         self.children = (*self.children, self.powder_widget)
+
+    # def render_widgets(self):
+    #     if self._model.needs_powder_tab:
+    #         self.powder_widget.render()

src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_model.py

@@ -0,0 +1,163 @@
+from __future__ import annotations
+
+from aiidalab_qe.common.mvc import Model
+import traitlets as tl
+from aiida.common.extendeddicts import AttributeDict
+from IPython.display import display
+import numpy as np
+from euphonic import ForceConstants
+
+from aiidalab_qe_vibroscopy.utils.euphonic.data_manipulation.intensity_maps import (
+    produce_bands_weigthed_data,
+    generated_curated_data,
+)
+
+
+class SingleCrystalFullModel(Model):
+    node = tl.Instance(AttributeDict, allow_none=True)
+
+    fc = tl.Instance(ForceConstants, allow_none=True)
+    q_path = tl.Dict(allow_none=True)
+
+    custom_kpath = tl.Unicode("")
+    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")
+
+    E_units_button_options = tl.List(
+        trait=tl.List(tl.Unicode()),
+        default_value=[
+            ("meV", "meV"),
+            ("THz", "THz"),
+        ],
+    )
+    E_units = tl.Unicode("meV")
+
+    slider_intensity = tl.List(
+        trait=tl.Float(),
+        default_value=[1, 10],
+    )
+
+    parameters = tl.Dict()
+
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+        self.update_parameters()
+
+        # Observe changes in dependent trailets
+        self.observe(
+            self.update_parameters,
+            names=[
+                "weighting",
+                "E_units",
+                "temperature",
+                "q_spacing",
+                "energy_broadening",
+                "energy_bins",
+            ],
+        )
+
+    def update_parameters(self):
+        """Update the parameters dictionary dynamically."""
+        self.parameters = {
+            "weighting": self.weighting,
+            "grid": None,
+            "grid_spacing": 0.1,
+            "energy_units": self.E_units,
+            "temperature": self.temperature,
+            "shape": "gauss",
+            "length_unit": "angstrom",
+            "q_spacing": self.q_spacing,
+            "energy_broadening": self.energy_broadening,
+            "q_broadening": None,
+            "ebins": self.energy_bins,
+            "e_min": 0,
+            "e_max": None,
+            "title": None,
+            "ylabel": "THz",
+            "xlabel": "",
+            "save_json": False,
+            "no_base_style": False,
+            "style": False,
+            "vmin": None,
+            "vmax": None,
+            "save_to": None,
+            "asr": None,
+            "dipole_parameter": 1.0,
+            "use_c": None,
+            "n_threads": None,
+        }
+
+    def _update_spectra(self):
+        q_path = self.q_path
+        if self.custom_kpath:
+            q_path = self.q_path
+            q_path["coordinates"], q_path["labels"] = self.curate_path_and_labels(
+                self.custom_kpath
+            )
+            q_path["delta_q"] = self.q_spacing
+
+        spectra, parameters = produce_bands_weigthed_data(
+            params=self.parameters,
+            fc=self.fc,
+            linear_path=q_path,
+            plot=False,
+        )
+
+        if self.custom_path:
+            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 curate_path_and_labels(self, path):
+        # 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 = []
+        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
+
+    @staticmethod
+    def _download(payload, filename):
+        from IPython.display import Javascript
+
+        javas = Javascript(
+            """
+            var link = document.createElement('a');
+            link.href = 'data:text/json;charset=utf-8;base64,{payload}'
+            link.download = "{filename}"
+            document.body.appendChild(link);
+            link.click();
+            document.body.removeChild(link);
+            """.format(payload=payload, filename=filename)
+        )
+        display(javas)