Download of phonopy yaml and hdf5 data.

mikibonacci · Jan 13, 2025 · c63e72a · c63e72a
1 parent 06289c5
commit c63e72a
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Showing 2 changed files with 10 additions and 5 deletions.
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py
@@ -327,7 +327,7 @@ 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_from_phonopy(
-            self.node.phonon_bands.creator, mode="download"
+            self.vibro.phonon_bands.creator, mode="download"
         )
         return phonopy_yaml, fc_hdf5
 

diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/structurefactorwidget.py b/src/aiidalab_qe_vibroscopy/app/widgets/structurefactorwidget.py
@@ -8,7 +8,7 @@
 
 from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import EuphonicResultsModel
 
-COLORSCALE = "Viridis"
+COLORSCALE = "Viridis"  # we should allow more options
 COLORBAR_DICT = dict(orientation="v", showticklabels=False, x=1, thickness=10, len=0.4)
 
 
@@ -196,9 +196,14 @@ def render(self):
             energy_bins,
             self.temperature,
             weight_button,
-            self.plot_button,
-            reset_button,
-            self.download_button,
+            ipw.VBox(
+                [
+                    self.plot_button,
+                    reset_button,
+                    self.download_button,
+                ],
+                layout=ipw.Layout(justify_content="flex-start", max_width="200px"),
+            ),
         )
 
         if self._model.spectrum_type == "single_crystal":