Energy units, also cm-1

src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py

@@ -66,7 +66,7 @@ def __init__(self, node=None, spectrum_type: str = "single_crystal", **kwargs):
         self.q_path = None
         self.spectrum_type = spectrum_type
         self.xlabel = None
-        self.ylabel = "Energy (meV)"
+        self.ylabel = self.energy_units
         self.detached_app = False
         if node:
             self.vibro = node
@@ -201,13 +201,11 @@ def get_spectra(
             ) = generated_curated_data(spectra)
 
             self.z = final_zspectra.T
-            self.y = self.y[:, 0] * self.energy_conversion_factor(
-                self.energy_units, "meV"
-            )
+            self.y = self.y[:, 0]
             # self.x = None  # we have, instead, the ticks positions and labels
 
             self.xlabel = ""
-            self.ylabel = f"Energy ({self.energy_units})"
+            self.ylabel = self.energy_units
 
         elif self.spectrum_type == "powder":  # powder case
             # Spectrum2D as output of the powder data
@@ -218,13 +216,13 @@ def get_spectra(
             # we don't need to curate the powder data, at variance with the single crystal case.
             # We can directly use them:
             self.x = spectra.x_data.magnitude
-            self.y = self.y[:, 0] * self.energy_conversion_factor(
-                self.energy_units, "meV"
-            )
+            self.y = self.y[:, 0]
             self.z = spectra.z_data.magnitude.T
         else:
             raise ValueError("Spectrum type not recognized:", self.spectrum_type)
 
+        self.y = self.y * self.energy_conversion_factor(self.energy_units, "meV")
+
     def _get_qsection_spectra(
         self,
     ):
@@ -280,14 +278,14 @@ def energy_conversion_factor(self, new, old):
         if new == "meV":
             if old == "THz":
                 return self.THz_to_meV
-            elif old == "cm-1":
-                return self.THz_to_meV * self.THz_to_cm1
+            elif old == "1/cm":
+                return 1 / self.THz_to_cm1 * self.THz_to_meV
         elif new == "THz":
             if old == "meV":
                 return 1 / self.THz_to_meV
-            elif old == "cm-1":
+            elif old == "1/cm":
                 return 1 / self.THz_to_cm1
-        elif new == "cm-1":
+        elif new == "1/cm":
             if old == "meV":
                 return 1 / self.THz_to_meV * self.THz_to_cm1
             elif old == "THz":
@@ -296,7 +294,7 @@ def energy_conversion_factor(self, new, old):
     def _update_energy_units(self, new, old):
         # This is used to update the energy units in the plot.
         self.y = self.y * self.energy_conversion_factor(new, old)
-        self.ylabel = f"Energy ({new})"
+        self.ylabel = self.energy_units
 
     def _curate_path_and_labels(
         self,

src/aiidalab_qe_vibroscopy/app/widgets/structurefactorwidget.py

@@ -65,11 +65,11 @@ def render(self):
             "(Intensity is relative to the maximum intensity at T=0K)"
         )
 
-        E_units_button = ipw.ToggleButtons(
+        E_units_ddown = ipw.Dropdown(
             options=[
                 ("meV", "meV"),
                 ("THz", "THz"),
-                ("cm<sup>-1</sup>", "cm-1"),
+                ("1/cm", "1/cm"),
             ],
             value="meV",
             description="Energy units:",
@@ -79,10 +79,10 @@ def render(self):
             ),
         )
         ipw.link(
-            (E_units_button, "value"),
+            (E_units_ddown, "value"),
             (self._model, "energy_units"),
         )
-        E_units_button.observe(self._update_energy_units, "value")
+        E_units_ddown.observe(self._update_energy_units, "value")
         # MAYBE WE LINK ALSO THIS TO THE MODEL? so we can download the data with the preferred units.
 
         q_spacing = ipw.FloatText(
@@ -191,7 +191,7 @@ def render(self):
                     margin="10px 0",
                 ),
             ),
-            E_units_button,
+            E_units_ddown,
             q_spacing,
             energy_broadening,
             energy_bins,
@@ -408,6 +408,8 @@ def _update_plot(self, _=None):
             colorscale=COLORSCALE,  # imported from euphonic_base_widgets
         )
 
+        self.fig.update_layout(yaxis_title=self._model.ylabel)
+
         # change the path wants also a change in the labels
         if hasattr(self._model, "ticks_positions") and hasattr(
             self._model, "ticks_labels"
@@ -454,11 +456,6 @@ def _update_energy_units(self, change):
 
         self.fig.data[0].y = self._model.y
         self.fig.update_layout(yaxis_title=self._model.ylabel)
-        self.fig.update_xaxes(autorange=True)
-        self.fig.update_yaxes(autorange=True)
-
-        # Update the layout to enable autoscaling
-        self.fig.update_layout(autosize=True)
 
     def _reset_settings(self, _):
         self._model.reset()