For INS in low dimensional systems, parsing the band path from the Wo…

…rkChain inputs

This fix #69

src/aiidalab_qe_vibroscopy/app/result.py

@@ -160,7 +160,7 @@ def _update_view(self):
             )  # the comma is required! otherwise the tuple is not detected.
         # euphonic
         if ins_data:
-            intensity_maps = EuphonicSuperWidget(fc=ins_data["fc"])
+            intensity_maps = EuphonicSuperWidget(fc=ins_data["fc"], q_path=ins_data["q_path"])
             children_result_widget += (intensity_maps,)
             tab_titles.append("Inelastic Neutrons")
 

src/aiidalab_qe_vibroscopy/utils/euphonic/__init__.py

@@ -111,7 +111,34 @@ class EuphonicSuperWidget(ipw.VBox):
     In between, we trigger the initialization of plots via a button.
     """
 
-    def __init__(self, mode="aiidalab-qe app plugin", fc=None):
+    def __init__(self, mode="aiidalab-qe app plugin", fc=None, q_path=None):
+        """
+        Initialize the Euphonic utility class.
+        Parameters:
+        -----------
+        mode : str, optional
+            The mode of operation, default is "aiidalab-qe app plugin".
+        fc : optional
+            Force constants, default is None.
+        q_path : optional
+            Q-path for phonon calculations, default is None. If Low-D system, this can be provided.
+            It is the same path obtained for the PhonopyCalculation of the phonopy_bands.
+        Attributes:
+        -----------
+        mode : str
+            The mode of operation.
+        upload_widget : UploadPhonopyWidget
+            Widget for uploading phonopy files.
+        fc_hdf5_content : None
+            Content of the force constants HDF5 file.
+        tab_widget : ipw.Tab
+            Tab widget for different views.
+        plot_button : ipw.Button
+            Button to initialize INS data.
+        fc : optional
+            Force constants if provided.
+        """
+
         self.mode = mode
 
         self.upload_widget = UploadPhonopyWidget()
@@ -127,6 +154,8 @@ def __init__(self, mode="aiidalab-qe app plugin", fc=None):
 
         if fc:
             self.fc = fc
+
+        self.q_path = q_path
 
         self.plot_button = ipw.Button(
             description="Initialise INS data",
@@ -206,7 +235,7 @@ def _on_first_plot_button_clicked(self, change=None):
         self.fc = self._generate_force_constants()
 
         # I first initialise this widget, to then have the 0K ref for the other two.
-        singlecrystalwidget = SingleCrystalFullWidget(self.fc)
+        singlecrystalwidget = SingleCrystalFullWidget(self.fc, self.q_path)
 
         self.tab_widget.children = (
             singlecrystalwidget,

src/aiidalab_qe_vibroscopy/utils/euphonic/euphonic_single_crystal_widgets.py

@@ -2,6 +2,7 @@
 from IPython.display import display
 
 import numpy as np
+import copy
 import ipywidgets as ipw
 import plotly.graph_objects as go
 import plotly.io as pio
@@ -196,11 +197,13 @@ class SingleCrystalFullWidget(ipw.VBox):
     and are from Sears (1992) Neutron News 3(3) pp26--37.
     """
 
-    def __init__(self, fc, **kwargs):
+    def __init__(self, fc, q_path, **kwargs):
         self.fc = fc
+        self.q_path = q_path
 
         self.spectra, self.parameters = produce_bands_weigthed_data(
             fc=self.fc,
+            linear_path = self.q_path,
             plot=False,  # CHANGED
         )
 
@@ -248,7 +251,8 @@ def _on_plot_button_clicked(self, change=None):
                 "delta_q": parameters_["q_spacing"],
             }
         else:
-            linear_path = None
+            linear_path = copy.deepcopy(self.q_path)
+            linear_path["delta_q"] = parameters_["q_spacing"]
 
         self.spectra, self.parameters = produce_bands_weigthed_data(
             params=parameters_,

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()
@@ -752,13 +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):
+        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)]
+        q_path = {
+            "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)
     # pdos = compute_pdos(fc)
     return {
         "fc": fc,
+        "q_path": q_path,
     }  # "bands": bands, "pdos": pdos, "thermal": None}