setting IR/Raman Results tab

pyproject.toml

@@ -25,7 +25,7 @@ dependencies = [
     "pre-commit",
     "euphonic",
     "kaleido",
-    "weas-widget==0.1.15",
+    "weas-widget==0.1.19",
 ]
 
 [tool.ruff.lint]

src/aiidalab_qe_vibroscopy/app/result.py

@@ -8,7 +8,6 @@
 from IPython.display import display
 import numpy as np
 
-from ..utils.raman.result import export_iramanworkchain_data
 from ..utils.phonons.result import export_phononworkchain_data
 
 from ..utils.euphonic import (
@@ -19,8 +18,6 @@
 import plotly.graph_objects as go
 import ipywidgets as ipw
 
-from ..utils.raman.result import SpectrumPlotWidget, ActiveModesWidget
-
 
 class PhononBandPdosPlotly(BandPdosPlotly):
     def __init__(self, bands_data=None, pdos_data=None):
@@ -82,7 +79,6 @@ def _update_view(self):
         children_result_widget = ()
         tab_titles = []  # this is needed to name the sub panels
 
-        spectra_data = export_iramanworkchain_data(self.node)
         phonon_data = export_phononworkchain_data(self.node)
         ins_data = export_euphonic_data(self.node)
 
@@ -164,48 +160,6 @@ def _update_view(self):
                 ),
             )  # the comma is required! otherwise the tuple is not detected.
 
-        if spectra_data:
-            # Here we should provide the possibility to have both IR and Raman,
-            # as the new logic can provide both at the same time.
-            # We are gonna use the same widget, providing the correct spectrum_type: "Raman" or "Ir".
-            children_spectra = ()
-            for spectrum, data in spectra_data.items():
-                if not data:
-                    continue
-
-                elif isinstance(data, str):
-                    # No Modes are detected. So we explain why
-                    no_mode_widget = ipw.HTML(data)
-                    explanation_widget = ipw.HTML(
-                        "This may be due to the fact that the current implementation of aiida-vibroscopy plugin only considers first-order effects."
-                    )
-
-                    children_spectra += (
-                        ipw.VBox([no_mode_widget, explanation_widget]),
-                    )
-
-                else:
-                    subwidget_title = ipw.HTML(f"<h3>{spectrum} spectroscopy</h3>")
-                    spectrum_widget = SpectrumPlotWidget(
-                        node=self.node, output_node=data, spectrum_type=spectrum
-                    )
-                    modes_animation = ActiveModesWidget(
-                        node=self.node, output_node=data, spectrum_type=spectrum
-                    )
-
-                    children_spectra += (
-                        ipw.VBox([subwidget_title, spectrum_widget, modes_animation]),
-                    )
-            children_result_widget += (
-                ipw.VBox(
-                    children=children_spectra,
-                    layout=ipw.Layout(
-                        width="100%",
-                    ),
-                ),
-            )
-            tab_titles.append("Raman/IR spectra")
-
         # euphonic
         if ins_data:
             intensity_maps = EuphonicSuperWidget(

src/aiidalab_qe_vibroscopy/app/result/model.py

@@ -2,10 +2,6 @@
 import traitlets as tl
 
 
-from aiidalab_qe_vibroscopy.utils.phonons.result import export_phononworkchain_data
-from aiidalab_qe_vibroscopy.utils.euphonic import export_euphonic_data
-
-
 class VibroResultsModel(ResultsModel):
     identifier = "vibronic"
 
@@ -30,8 +26,16 @@ def needs_raman_tab(self):
 
     # Here we use _fetch_child_process_node() since the function needs the input_structure in inputs
     def needs_phonons_tab(self):
-        return export_phononworkchain_data(self._fetch_child_process_node())
+        node = self.get_vibro_node()
+        if not any(
+            key in node for key in ["phonon_bands", "phonon_thermo", "phonon_pdos"]
+        ):
+            return False
+        return True
 
     # Here we use _fetch_child_process_node() since the function needs the input_structure in inputs
     def needs_euphonic_tab(self):
-        return export_euphonic_data(self._fetch_child_process_node())
+        node = self.get_vibro_node()
+        if not any(key in node for key in ["phonon_bands"]):
+            return False
+        return True

src/aiidalab_qe_vibroscopy/app/result/result.py

@@ -7,8 +7,8 @@
 from aiidalab_qe_vibroscopy.app.widgets.dielectricmodel import DielectricModel
 import ipywidgets as ipw
 
-from aiidalab_qe_vibroscopy.app.widgets.ramanwidget import RamanWidget
-from aiidalab_qe_vibroscopy.app.widgets.ramanmodel import RamanModel
+from aiidalab_qe_vibroscopy.app.widgets.ir_ramanwidget import IRRamanWidget
+from aiidalab_qe_vibroscopy.app.widgets.ir_ramanmodel import IRRamanModel
 
 
 class VibroResultsPanel(ResultsPanel[VibroResultsModel]):
@@ -37,12 +37,16 @@ def render(self):
 
         needs_raman_tab = self._model.needs_raman_tab()
         if needs_raman_tab:
-            raman_model = RamanModel()
-            raman_widget = RamanWidget(
-                model=raman_model,
+            vibroscopy_node = self._model._fetch_child_process_node()
+            input_structure = vibroscopy_node.inputs.structure.get_ase()
+            irraman_model = IRRamanModel()
+            irraman_widget = IRRamanWidget(
+                model=irraman_model,
                 node=vibro_node,
+                input_structure=input_structure,
             )
-            tab_data.append(("Raman", raman_widget))
+
+            tab_data.append(("Raman/IR spectra", irraman_widget))
 
         needs_dielectri_tab = self._model.needs_dielectric_tab()
 

src/aiidalab_qe_vibroscopy/app/widgets/ir_ramanmodel.py

@@ -0,0 +1,26 @@
+from __future__ import annotations
+from aiidalab_qe.common.mvc import Model
+from aiida.common.extendeddicts import AttributeDict
+from ase.atoms import Atoms
+import traitlets as tl
+
+from aiidalab_qe_vibroscopy.utils.raman.result import export_iramanworkchain_data
+
+
+class IRRamanModel(Model):
+    vibro = tl.Instance(AttributeDict, allow_none=True)
+    input_structure = tl.Instance(Atoms, allow_none=True)
+
+    needs_raman_tab = tl.Bool()
+    needs_ir_tab = tl.Bool()
+
+    def fetch_data(self):
+        spectra_data = export_iramanworkchain_data(self.vibro)
+        if spectra_data["Ir"] == "No IR modes detected.":
+            self.needs_ir_tab = False
+        else:
+            self.needs_ir_tab = True
+        if spectra_data["Raman"] == "No Raman modes detected.":
+            self.needs_raman_tab = False
+        else:
+            self.needs_raman_tab = True

src/aiidalab_qe_vibroscopy/app/widgets/ir_ramanwidget.py

@@ -0,0 +1,58 @@
+from aiidalab_qe_vibroscopy.app.widgets.ir_ramanmodel import IRRamanModel
+from aiidalab_qe_vibroscopy.app.widgets.ramanwidget import RamanWidget
+from aiidalab_qe_vibroscopy.app.widgets.ramanmodel import RamanModel
+import ipywidgets as ipw
+
+
+class IRRamanWidget(ipw.VBox):
+    def __init__(self, model: IRRamanModel, node: None, input_structure, **kwargs):
+        super().__init__(
+            children=[ipw.HTML("Loading Raman data...")],
+            **kwargs,
+        )
+        self._model = model
+        self._model.vibro = node
+        self._model.input_structure = input_structure
+        self.rendered = False
+
+    def render(self):
+        if self.rendered:
+            return
+
+        self.children = []
+
+        self.rendered = True
+        self._model.fetch_data()
+        self._needs_raman_widget()
+        self._needs_ir_widget()
+        self.render_widgets()
+
+    def _needs_raman_widget(self):
+        if self._model.needs_raman_tab:
+            self.raman_model = RamanModel()
+            self.raman_widget = RamanWidget(
+                model=self.raman_model,
+                node=self._model.vibro,
+                input_structure=self._model.input_structure,
+                spectrum_type="Raman",
+            )
+            self.children = (*self.children, self.raman_widget)
+
+    def _needs_ir_widget(self):
+        if self._model.needs_ir_tab:
+            self.ir_model = RamanModel()
+            self.ir_widget = RamanWidget(
+                model=self.ir_model,
+                node=self._model.vibro,
+                input_structure=self._model.input_structure,
+                spectrum_type="IR",
+            )
+            self.children = (*self.children, self.ir_widget)
+        else:
+            self.children = (*self.children, ipw.HTML("No IR modes detected."))
+
+    def render_widgets(self):
+        if self._model.needs_raman_tab:
+            self.raman_widget.render()
+        if self._model.needs_ir_tab:
+            self.ir_widget.render()