Adding model modifications.

src/aiidalab_qe_vibroscopy/app/__init__.py

@@ -6,8 +6,6 @@
     VibroResourceSettingsModel,
     VibroResourcesSettingsPanel,
 )
-from aiidalab_qe_vibroscopy.app.result.result import VibroResultsPanel
-from aiidalab_qe_vibroscopy.app.result.model import VibroResultsModel
 
 from aiidalab_qe_vibroscopy.app.workchain import workchain_and_builder
 
@@ -26,9 +24,5 @@ class VibroPluginOutline(PluginOutline):
         "panel": VibroResourcesSettingsPanel,
         "model": VibroResourceSettingsModel,
     },
-    "result": {
-        "panel": VibroResultsPanel,
-        "model": VibroResultsModel,
-    },
     "workchain": workchain_and_builder,
 }

src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py

@@ -9,7 +9,7 @@
 
 from aiidalab_qe.common.panel import ResultsModel
 
-class EuphonicSingleCrystalResultsModel(ResultsModel):
+class EuphonicBaseResultsModel(ResultsModel):
     """Model for the neutron scattering results panel."""
 
     # Here we mode all the model and data-controller, i.e. all the data and their
@@ -26,6 +26,7 @@ class EuphonicSingleCrystalResultsModel(ResultsModel):
     # AAA TOBE defined with respect to the type
     spectra = {}
     path = []
+    q_path = None
 
     # check the SingleCrystalSettingsWidget and base
     q_spacing = tl.Float(0.01)
@@ -34,6 +35,12 @@ class EuphonicSingleCrystalResultsModel(ResultsModel):
     temperature = tl.Float(0)
     weighting = tl.Unicode("coherent")
     custom_kpath = tl.Unicode("")
+
+    def fetch_data(self):
+        """Fetch the data from the database."""
+        # 1. from aiida, so we have the node
+        # 2. from uploaded files...
+        pass
 
     def set_model_state(self, parameters: dict):
         self.q_spacing = parameters.get("q_spacing", 0.01)

src/aiidalab_qe_vibroscopy/utils/euphonic/Detached_app.ipynb

@@ -35,7 +35,56 @@
    "execution_count": 2,
    "id": "a8549863",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "a2abe40204ac4a478c99cb6f8ba683b4",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": []
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "text/html": [
+       "\n",
+       "<div style=\"background-color: #f7f7f7; border: 2px solid #e0e0e0; padding: 20px; border-radius: 5px;\">\n",
+       "    <p style=\"font-size: 16px; font-weight: bold; color: #ff5733;\">Warning:</p>\n",
+       "    <p style=\"font-size: 14px;\">The default profile '<span style=\"font-style: italic;\">default</span>' was loaded automatically. This behavior will be removed in the <span style=\"font-style: italic;\">v3.0.0</span>. Please load the profile manually before loading modules from aiidalab-widgets-base by adding the following code at the beginning cell of the notebook:</p>\n",
+       "    <pre style=\"background-color: #f0f0f0; padding: 10px; border: 1px solid #ccc; font-family: 'Courier New', monospace;\">\n",
+       "from aiida import load_profile\n",
+       "load_profile();</pre>\n",
+       "</div>\n"
+      ],
+      "text/plain": [
+       "<IPython.core.display.HTML object>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "data": {
+      "application/javascript": [
+       "\n",
+       "                var style = document.createElement('style');\n",
+       "                style.type = 'text/css';\n",
+       "                style.innerHTML = ``;\n",
+       "                document.head.appendChild(style);\n",
+       "            "
+      ],
+      "text/plain": [
+       "<IPython.core.display.Javascript object>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
     "# Fix pybel import path\n",
     "try:\n",
@@ -64,7 +113,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5230d58511154ade9207b38bd0fa35a6",
+       "model_id": "aec117638bca4fb998fcec2ce07f9d0d",
        "version_major": 2,
        "version_minor": 0
       },
@@ -86,7 +135,9 @@
     "    '<p style=\"text-align:right;\">Copyright (c) 2024 Miki Bonacci (PSI), [email protected]; &#8195Version: 0.1.1</p>'\n",
     ")\n",
     "\n",
-    "widget = EuphonicSuperWidget(mode=\"detached\")\n",
+    "from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import EuphonicBaseResultsModel\n",
+    "\n",
+    "widget = EuphonicSuperWidget(mode=\"detached\", model=EuphonicBaseResultsModel())\n",
     "\n",
     "output = ipw.Output()\n",
     "\n",

src/aiidalab_qe_vibroscopy/utils/euphonic/__init__.py

@@ -15,7 +15,7 @@
 from .euphonic_powder_widgets import PowderFullWidget
 from .euphonic_q_planes_widgets import QSectionFullWidget
 
-from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import EuphonicSingleCrystalResultsModel
+from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import EuphonicBaseResultsModel
 
 ###### START for detached app:
 
@@ -140,7 +140,7 @@ class EuphonicSuperWidget(ipw.VBox):
     In between, we trigger the initialization of plots via a button.
     """
 
-    def __init__(self, mode="aiidalab-qe app plugin", model=None, fc=None, q_path=None):
+    def __init__(self, mode='aiidalab-qe app plugin', model=None, fc=None, q_path=None):
         """
         Initialize the Euphonic utility class.
         Parameters:
@@ -167,26 +167,26 @@ def __init__(self, mode="aiidalab-qe app plugin", model=None, fc=None, q_path=No
         fc : optional
             Force constants if provided.
         """
-
-        self._model = EuphonicSingleCrystalResultsModel()
 
         self.mode = mode
+
+        self._model = model # this is the single crystal model.
 
         self.upload_widget = UploadPhonopyWidget()
         self.upload_widget.reset_uploads.on_click(self._on_reset_uploads_button_clicked)
-        self.fc_hdf5_content = None
+        self._model.fc_hdf5_content = None
 
         self.tab_widget = ipw.Tab()
         self.tab_widget.layout.display = "none"
         self.tab_widget.set_title(0, "Single crystal")
-        self.tab_widget.set_title(1, "Powder sample")
-        self.tab_widget.set_title(2, "Q-plane view")
+        #self.tab_widget.set_title(1, "Powder sample")
+        #self.tab_widget.set_title(2, "Q-plane view")
         self.tab_widget.children = ()
 
         if fc:
-            self.fc = fc
+            self._model.fc = fc
 
-        self.q_path = q_path
+        self._model.q_path = q_path
 
         self.plot_button = ipw.Button(
             description="Initialise INS data",
@@ -197,7 +197,7 @@ def __init__(self, mode="aiidalab-qe app plugin", model=None, fc=None, q_path=No
         )
         self.plot_button.on_click(self._on_first_plot_button_clicked)
 
-        self.loading_widget = ipw.HTML(
+        self.loading_widget = ipw.HTML( # use the loading widget!
             value=spinner_html,
         )
         self.loading_widget.layout.display = "none"
@@ -237,7 +237,7 @@ def _on_upload_yaml(self, change):
                 0
             ].value.keys():  # always one key because I allow only one file at the time.
                 self.fname = fname
-                self.phonopy_yaml_content = self.upload_widget.children[0].value[fname][
+                self._model.phonopy_yaml_content = self.upload_widget.children[0].value[fname][
                     "content"
                 ]
 
@@ -247,49 +247,47 @@ def _on_upload_yaml(self, change):
     def _on_upload_hdf5(self, change):
         if change["new"] != change["old"]:
             for fname in self.upload_widget.children[1].value.keys():
-                self.fc_hdf5_content = self.upload_widget.children[1].value[fname][
+                self._model.fc_hdf5_content = self.upload_widget.children[1].value[fname][
                     "content"
                 ]
 
-    def _generate_force_constants(
+    def _generate_force_constants( #needs to go in the model
         self,
     ):
         if self.mode == "aiidalab-qe app plugin":
-            return self.fc
+            return self.fc # we should not check mode, but node, when we put this in the model.
 
         else:
             fc = self.upload_widget._read_phonopy_files(
                 fname=self.fname,
-                phonopy_yaml_content=self.phonopy_yaml_content,
-                fc_hdf5_content=self.fc_hdf5_content,
+                phonopy_yaml_content=self._model.phonopy_yaml_content,
+                fc_hdf5_content=self._model.fc_hdf5_content,
             )
 
             return fc
 
     def _on_first_plot_button_clicked(self, change=None): # basically the render.
         # It creates the widgets
         self.plot_button.layout.display = "none"
-
         self.loading_widget.layout.display = "block"
 
-        self.fc = self._generate_force_constants() # should be in the model.
+        self._model.fc = self._generate_force_constants() # should be in the model.
 
         # I first initialise this widget, to then have the 0K ref for the other two.
-        singlecrystalmodel.fc = self.fc
-        singlecrystalwidget = SingleCrystalFullWidget(model=singlecrystalmodel)
+        # the model is passed to the widget. For the other two, I need to generate the model.
+        singlecrystalwidget = SingleCrystalFullWidget(model=self._model)
 
         self.tab_widget.children = (
             singlecrystalwidget,
-            PowderFullWidget(
-                self.fc, intensity_ref_0K=singlecrystalwidget.intensity_ref_0K
-            ),
-            QSectionFullWidget(
-                self.fc, intensity_ref_0K=singlecrystalwidget.intensity_ref_0K
-            ),
+            #PowderFullWidget(
+            #    self.fc, intensity_ref_0K=singlecrystalwidget.intensity_ref_0K
+            #),
+            #QSectionFullWidget(
+            #    self.fc, intensity_ref_0K=singlecrystalwidget.intensity_ref_0K
+            #),
         )
 
         self.loading_widget.layout.display = "none"
-
         self.tab_widget.layout.display = "block"
 
 

src/aiidalab_qe_vibroscopy/utils/euphonic/euphonic_single_crystal_widgets.py

@@ -196,7 +196,7 @@ def __init__(self, model, **kwargs):
 
         # should be rendered, not done here!
         # and moreover, should be done in the model.
-        self._model.produce_bands_weigthed_data()
+        self._model._update_spectra()
 
         self.title_intensity = ipw.HTML(
             "<h3>Neutron dynamic structure factor - Single Crystal</h3>"