Pre-commit fixings

mikibonacci · Sep 23, 2024 · 1b19624 · 1b19624
1 parent 8b066d0
commit 1b19624
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Showing 2 changed files with 21 additions and 14 deletions.
diff --git a/src/aiidalab_qe_vibroscopy/utils/euphonic/__init__.py b/src/aiidalab_qe_vibroscopy/utils/euphonic/__init__.py
@@ -138,7 +138,7 @@ def __init__(self, mode="aiidalab-qe app plugin", fc=None, q_path=None):
         fc : optional
             Force constants if provided.
         """
-        
+
         self.mode = mode
 
         self.upload_widget = UploadPhonopyWidget()
@@ -154,7 +154,7 @@ def __init__(self, mode="aiidalab-qe app plugin", fc=None, q_path=None):
 
         if fc:
             self.fc = fc
-        
+
         self.q_path = q_path
 
         self.plot_button = ipw.Button(

diff --git a/src/aiidalab_qe_vibroscopy/utils/euphonic/intensity_maps.py b/src/aiidalab_qe_vibroscopy/utils/euphonic/intensity_maps.py
@@ -210,7 +210,7 @@ def join_q_paths(coordinates: list, labels: list, delta_q=0.1, G=[0, 0, 0]):
 def produce_bands_weigthed_data(
     params: Optional[List[str]] = parameters,
     fc: ForceConstants = None,
-    linear_path = None,
+    linear_path=None,
     plot=False,
 ) -> None:
     blockPrint()
@@ -752,23 +752,30 @@ def export_euphonic_data(node, fermi_energy=None):
             return None
 
     output_set = node.outputs.vibronic.phonon_bands
-    
-    if any(not element for element in  node.inputs.structure.pbc):
+
+    if any(not element for element in node.inputs.structure.pbc):
         vibro_bands = node.inputs.vibronic.phonopy_bands_dict.get_dict()
         # Group the band and band_labels
-        band = vibro_bands['band']
-        band_labels = vibro_bands['band_labels']
-
-        grouped_bands = [item for sublist in [band_labels[i:i+2] for i in range(len(band_labels)-1)] for item in sublist]
-        grouped_q = [[tuple(band[i:i+3]), tuple(band[i+3:i+6])] for i in range(0, len(band)-3,3)]
+        band = vibro_bands["band"]
+        band_labels = vibro_bands["band_labels"]
+
+        grouped_bands = [
+            item
+            for sublist in [band_labels[i : i + 2] for i in range(len(band_labels) - 1)]
+            for item in sublist
+        ]
+        grouped_q = [
+            [tuple(band[i : i + 3]), tuple(band[i + 3 : i + 6])]
+            for i in range(0, len(band) - 3, 3)
+        ]
         q_path = {
-            "coordinates":grouped_q,
-            "labels":grouped_bands,
-            "delta_q":0.01, #1/A
+            "coordinates": grouped_q,
+            "labels": grouped_bands,
+            "delta_q": 0.01,  # 1/A
         }
     else:
         q_path = None
-    
+
     phonopy_calc = output_set.creator
     fc = generate_force_constant_instance(phonopy_calc)
     # bands = compute_bands(fc)