diff --git a/src/aiidalab_qe_vibroscopy/app/result/result.py b/src/aiidalab_qe_vibroscopy/app/result/result.py
index 2ce571a..8184fc8 100644
--- a/src/aiidalab_qe_vibroscopy/app/result/result.py
+++ b/src/aiidalab_qe_vibroscopy/app/result/result.py
@@ -13,12 +13,14 @@
from aiidalab_qe_vibroscopy.app.widgets.phononwidget import PhononWidget
from aiidalab_qe_vibroscopy.app.widgets.phononmodel import PhononModel
-from aiidalab_qe_vibroscopy.app.widgets.euphonicwidget import (
- EuphonicSuperWidget as EuphonicWidget,
-)
-from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import (
- EuphonicBaseResultsModel as EuphonicModel,
-)
+# from aiidalab_qe_vibroscopy.app.widgets.euphonicwidget import (
+# EuphonicSuperWidget as EuphonicWidget,
+# )
+# from aiidalab_qe_vibroscopy.app.widgets.euphonicmodel import (
+# EuphonicBaseResultsModel as EuphonicModel,
+# )
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.model import EuphonicModel
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.widget import EuphonicWidget
class VibroResultsPanel(ResultsPanel[VibroResultsModel]):
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/model.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/model.py
new file mode 100644
index 0000000..264ca43
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/model.py
@@ -0,0 +1,15 @@
+from aiidalab_qe.common.panel import ResultsModel
+from aiida.common.extendeddicts import AttributeDict
+import traitlets as tl
+from aiidalab_qe_vibroscopy.utils.euphonic.data_manipulation.intensity_maps import (
+ export_euphonic_data,
+)
+
+
+class EuphonicModel(ResultsModel):
+ node = tl.Instance(AttributeDict, allow_none=True)
+
+ def fetch_data(self):
+ ins_data = export_euphonic_data(self.node)
+ self.fc = ins_data["fc"]
+ self.q_path = ins_data["q_path"]
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_model.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_model.py
new file mode 100644
index 0000000..1f1a1a3
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_model.py
@@ -0,0 +1,8 @@
+from __future__ import annotations
+from aiidalab_qe.common.mvc import Model
+import traitlets as tl
+from aiida.common.extendeddicts import AttributeDict
+
+
+class PowderFullModel(Model):
+ vibro = tl.Instance(AttributeDict, allow_none=True)
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_widget.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_widget.py
new file mode 100644
index 0000000..839fe69
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/powder_full_widget.py
@@ -0,0 +1,40 @@
+import ipywidgets as ipw
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.powder_full_model import (
+ PowderFullModel,
+)
+
+
+class PowderFullWidget(ipw.VBox):
+ def __init__(self, model: PowderFullModel, node: None, **kwargs):
+ super().__init__(
+ children=[ipw.HTML("Loading Powder data...")],
+ **kwargs,
+ )
+ self._model = model
+ self._model.vibro = node
+ self.rendered = False
+
+ def render(self):
+ if self.rendered:
+ return
+
+ self.children = [ipw.HTML("Here goes widgets for Powder data")]
+
+ self.rendered = True
+
+ # self._model.fetch_data()
+ # self._needs_powder_widget()
+ # self.render_widgets()
+
+ # def _needs_powder_widget(self):
+ # if self._model.needs_powder_tab:
+ # self.powder_model = PowderModel()
+ # self.powder_widget = PowderWidget(
+ # model=self.powder_model,
+ # node=self._model.vibro,
+ # )
+ # self.children = (*self.children, self.powder_widget)
+
+ # def render_widgets(self):
+ # if self._model.needs_powder_tab:
+ # self.powder_widget.render()
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_model.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_model.py
new file mode 100644
index 0000000..a014346
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_model.py
@@ -0,0 +1,163 @@
+from __future__ import annotations
+
+from aiidalab_qe.common.mvc import Model
+import traitlets as tl
+from aiida.common.extendeddicts import AttributeDict
+from IPython.display import display
+import numpy as np
+from euphonic import ForceConstants
+
+from aiidalab_qe_vibroscopy.utils.euphonic.data_manipulation.intensity_maps import (
+ produce_bands_weigthed_data,
+ generated_curated_data,
+)
+
+
+class SingleCrystalFullModel(Model):
+ node = tl.Instance(AttributeDict, allow_none=True)
+
+ fc = tl.Instance(ForceConstants, allow_none=True)
+ q_path = tl.Dict(allow_none=True)
+
+ custom_kpath = tl.Unicode("")
+ q_spacing = tl.Float(0.01)
+ energy_broadening = tl.Float(0.05)
+ energy_bins = tl.Int(200)
+ temperature = tl.Float(0)
+ weighting = tl.Unicode("coherent")
+
+ E_units_button_options = tl.List(
+ trait=tl.List(tl.Unicode()),
+ default_value=[
+ ("meV", "meV"),
+ ("THz", "THz"),
+ ],
+ )
+ E_units = tl.Unicode("meV")
+
+ slider_intensity = tl.List(
+ trait=tl.Float(),
+ default_value=[1, 10],
+ )
+
+ parameters = tl.Dict()
+
+ def __init__(self, *args, **kwargs):
+ super().__init__(*args, **kwargs)
+ self.update_parameters()
+
+ # Observe changes in dependent trailets
+ self.observe(
+ self.update_parameters,
+ names=[
+ "weighting",
+ "E_units",
+ "temperature",
+ "q_spacing",
+ "energy_broadening",
+ "energy_bins",
+ ],
+ )
+
+ def update_parameters(self):
+ """Update the parameters dictionary dynamically."""
+ self.parameters = {
+ "weighting": self.weighting,
+ "grid": None,
+ "grid_spacing": 0.1,
+ "energy_units": self.E_units,
+ "temperature": self.temperature,
+ "shape": "gauss",
+ "length_unit": "angstrom",
+ "q_spacing": self.q_spacing,
+ "energy_broadening": self.energy_broadening,
+ "q_broadening": None,
+ "ebins": self.energy_bins,
+ "e_min": 0,
+ "e_max": None,
+ "title": None,
+ "ylabel": "THz",
+ "xlabel": "",
+ "save_json": False,
+ "no_base_style": False,
+ "style": False,
+ "vmin": None,
+ "vmax": None,
+ "save_to": None,
+ "asr": None,
+ "dipole_parameter": 1.0,
+ "use_c": None,
+ "n_threads": None,
+ }
+
+ def _update_spectra(self):
+ q_path = self.q_path
+ if self.custom_kpath:
+ q_path = self.q_path
+ q_path["coordinates"], q_path["labels"] = self.curate_path_and_labels(
+ self.custom_kpath
+ )
+ q_path["delta_q"] = self.q_spacing
+
+ spectra, parameters = produce_bands_weigthed_data(
+ params=self.parameters,
+ fc=self.fc,
+ linear_path=q_path,
+ plot=False,
+ )
+
+ if self.custom_path:
+ self.x, self.y = np.meshgrid(
+ spectra[0].x_data.magnitude, spectra[0].y_data.magnitude
+ )
+ (
+ self.final_xspectra,
+ self.final_zspectra,
+ self.ticks_positions,
+ self.ticks_labels,
+ ) = generated_curated_data(spectra)
+ else:
+ # Spectrum2D as output of the powder data
+ self.x, self.y = np.meshgrid(
+ spectra.x_data.magnitude, spectra.y_data.magnitude
+ )
+
+ # we don't need to curate the powder data,
+ # we can directly use them:
+ self.final_xspectra = spectra.x_data.magnitude
+ self.final_zspectra = spectra.z_data.magnitude
+
+ def curate_path_and_labels(self, path):
+ # This is used to curate the path and labels of the spectra if custom kpath is provided.
+ # I do not like this implementation (MB)
+ coordinates = []
+ labels = []
+ linear_paths = path.split("|")
+ for i in linear_paths:
+ scoords = []
+ s = i.split(
+ " - "
+ ) # not i.split("-"), otherwise also the minus of the negative numbers are used for the splitting.
+ for k in s:
+ labels.append(k.strip())
+ # AAA missing support for fractions.
+ l = tuple(map(float, [kk for kk in k.strip().split(" ")])) # noqa: E741
+ scoords.append(l)
+ coordinates.append(scoords)
+ return coordinates, labels
+
+ @staticmethod
+ def _download(payload, filename):
+ from IPython.display import Javascript
+
+ javas = Javascript(
+ """
+ var link = document.createElement('a');
+ link.href = 'data:text/json;charset=utf-8;base64,{payload}'
+ link.download = "{filename}"
+ document.body.appendChild(link);
+ link.click();
+ document.body.removeChild(link);
+ """.format(payload=payload, filename=filename)
+ )
+ display(javas)
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_widget.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_widget.py
new file mode 100644
index 0000000..37d313e
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/single_crystal_widget.py
@@ -0,0 +1,218 @@
+import ipywidgets as ipw
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.single_crystal_model import (
+ SingleCrystalFullModel,
+)
+import plotly.graph_objects as go
+
+
+class SingleCrystalFullWidget(ipw.VBox):
+ def __init__(self, model: SingleCrystalFullModel, node: None, **kwargs):
+ super().__init__(
+ children=[ipw.HTML("Loading Single Crystal data...")],
+ **kwargs,
+ )
+ self._model = model
+ self._model.vibro = node
+ self.rendered = False
+
+ def render(self):
+ if self.rendered:
+ return
+
+ self.custom_kpath_description = ipw.HTML(
+ """
+
+ Custom q-points path for the structure factor:
+ we can provide it via a specific format:
+ (1) each linear path should be divided by '|';
+ (2) each path is composed of 'qxi qyi qzi - qxf qyf qzf' where qxi and qxf are, respectively,
+ the start and end x-coordinate of the q direction, in reciprocal lattice units (rlu).
+ An example path is: '0 0 0 - 1 1 1 | 1 1 1 - 0.5 0.5 0.5'.
+ For now, we do not support fractions (i.e. we accept 0.5 but not 1/2).
+
+ """
+ )
+
+ self.fig = go.FigureWidget()
+
+ self.slider_intensity = ipw.FloatRangeSlider(
+ min=1,
+ max=100,
+ step=1,
+ orientation="horizontal",
+ readout=True,
+ readout_format=".0f",
+ layout=ipw.Layout(
+ width="400px",
+ ),
+ )
+ ipw.link(
+ (self._model, "slider_intensity"),
+ (self.slider_intensity, "value"),
+ )
+
+ self.E_units_button = ipw.ToggleButtons(
+ description="Energy units:",
+ layout=ipw.Layout(
+ width="auto",
+ ),
+ )
+ ipw.dlink(
+ (self._model, "E_units_button_options"),
+ (self.E_units_button, "options"),
+ )
+
+ ipw.link(
+ (self._model, "E_units"),
+ (self.E_units_button, "value"),
+ )
+
+ self.plot_button = ipw.Button(
+ description="Replot",
+ icon="pencil",
+ button_style="primary",
+ disabled=True,
+ layout=ipw.Layout(width="auto"),
+ )
+
+ self.reset_button = ipw.Button(
+ description="Reset",
+ icon="recycle",
+ button_style="primary",
+ disabled=False,
+ layout=ipw.Layout(width="auto"),
+ )
+
+ self.download_button = ipw.Button(
+ description="Download Data and Plot",
+ icon="download",
+ button_style="primary",
+ disabled=False, # Large files...
+ layout=ipw.Layout(width="auto"),
+ )
+
+ self.q_spacing = ipw.FloatText(
+ step=0.001,
+ description="q step (1/A)",
+ tooltip="q spacing in 1/A",
+ )
+ ipw.link(
+ (self._model, "q_spacing"),
+ (self.q_spacing, "value"),
+ )
+ self.energy_broadening = ipw.FloatText(
+ step=0.01,
+ description="ΔE (meV)",
+ tooltip="Energy broadening in meV",
+ )
+ ipw.link(
+ (self._model, "energy_broadening"),
+ (self.energy_broadening, "value"),
+ )
+
+ self.energy_bins = ipw.IntText(
+ description="#E bins",
+ tooltip="Number of energy bins",
+ )
+ ipw.link(
+ (self._model, "energy_bins"),
+ (self.energy_bins, "value"),
+ )
+
+ self.temperature = ipw.FloatText(
+ step=0.01,
+ description="T (K)",
+ disabled=False,
+ )
+ ipw.link(
+ (self._model, "temperature"),
+ (self.temperature, "value"),
+ )
+
+ self.weight_button = ipw.ToggleButtons(
+ options=[
+ ("Coherent", "coherent"),
+ ("DOS", "dos"),
+ ],
+ description="weight:",
+ disabled=False,
+ style={"description_width": "initial"},
+ )
+ ipw.link(
+ (self._model, "weighting"),
+ (self.weight_button, "value"),
+ )
+
+ self.custom_kpath = ipw.Text(
+ description="Custom path (rlu):",
+ style={"description_width": "initial"},
+ )
+
+ ipw.link(
+ (self._model, "custom_kpath"),
+ (self.custom_kpath, "value"),
+ )
+
+ self.children = [
+ ipw.HTML("Neutron dynamic structure factor - Single Crystal
"),
+ self.fig,
+ self.slider_intensity,
+ ipw.HTML("(Intensity is relative to the maximum intensity at T=0K)"),
+ self.E_units_button,
+ ipw.HBox(
+ [
+ ipw.VBox(
+ [
+ ipw.HBox(
+ [
+ self.reset_button,
+ self.plot_button,
+ self.download_button,
+ ]
+ ),
+ self.q_spacing,
+ self.energy_broadening,
+ self.energy_bins,
+ self.temperature,
+ self.weight_button,
+ ],
+ layout=ipw.Layout(
+ width="60%",
+ ),
+ ),
+ ipw.VBox(
+ [
+ self.custom_kpath_description,
+ self.custom_kpath,
+ ],
+ layout=ipw.Layout(
+ width="70%",
+ ),
+ ),
+ ], # end of HBox children
+ ),
+ ]
+
+ self.rendered = True
+ self._init_view()
+
+ def _init_view(self, _=None):
+ print("Init view")
+ # self._model._update_spectra()
+
+ # self._model.fetch_data()
+ # self._needs_single_crystal_widget()
+ # self.render_widgets()
+
+ # def _needs_single_crystal_widget(self):
+ # if self._model.needs_single_crystal_tab:
+ # self.single_crystal_model = SingleCrystalModel()
+ # self.single_crystal_widget = SingleCrystalWidget(
+ # model=self.single_crystal_model,
+ # node=self._model.vibro,
+ # )
+ # self.children = (*self.children, self.single_crystal_widget)
+
+ # def render_widgets(self):
+ # if self._model.needs_single_crystal_tab:
+ # self.single_crystal_widget.render()
diff --git a/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/widget.py b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/widget.py
new file mode 100644
index 0000000..68ece6c
--- /dev/null
+++ b/src/aiidalab_qe_vibroscopy/app/widgets/euphonic/widget.py
@@ -0,0 +1,98 @@
+import ipywidgets as ipw
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.model import EuphonicModel
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.single_crystal_widget import (
+ SingleCrystalFullWidget,
+)
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.single_crystal_model import (
+ SingleCrystalFullModel,
+)
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.powder_full_widget import (
+ PowderFullWidget,
+)
+from aiidalab_qe_vibroscopy.app.widgets.euphonic.powder_full_model import (
+ PowderFullModel,
+)
+
+
+class EuphonicWidget(ipw.VBox):
+ """
+ Widget for the Euphonic Results
+ """
+
+ def __init__(self, model: EuphonicModel, node: None, **kwargs):
+ super().__init__(children=[ipw.HTML("Loading Euphonic data...")], **kwargs)
+ self._model = model
+ self._model.node = node
+ self.rendered = False
+
+ def render(self):
+ if self.rendered:
+ return
+
+ self.rendering_results_button = ipw.Button(
+ description="Initialise INS data",
+ icon="pencil",
+ button_style="primary",
+ layout=ipw.Layout(width="auto"),
+ )
+ self.rendering_results_button.on_click(
+ self._on_rendering_results_button_clicked
+ )
+
+ self.tabs = ipw.Tab(
+ layout=ipw.Layout(min_height="250px"),
+ selected_index=None,
+ )
+ self.tabs.observe(
+ self._on_tab_change,
+ "selected_index",
+ )
+
+ self.children = [
+ ipw.HBox(
+ [
+ ipw.HTML("Click the button to initialise the INS data."),
+ self.rendering_results_button,
+ ]
+ )
+ ]
+
+ self.rendered = True
+ self._model.fetch_data()
+ # self.render_widgets()
+
+ def _on_rendering_results_button_clicked(self, _):
+ self.children = []
+ tab_data = []
+
+ single_crystal_model = SingleCrystalFullModel()
+ single_crystal_widget = SingleCrystalFullWidget(
+ model=single_crystal_model,
+ node=self._model.node,
+ )
+ # We need to link the q_path and fc from the EuphonicModel to the SingleCrystalModel
+ single_crystal_widget._model.q_path = self._model.q_path
+ single_crystal_widget._model.fc = self._model.fc
+
+ powder_model = PowderFullModel()
+ powder_widget = PowderFullWidget(
+ model=powder_model,
+ node=self._model.node,
+ )
+ qplane_widget = ipw.HTML("Q-plane view data")
+ tab_data.append(("Single crystal", single_crystal_widget))
+ tab_data.append(("Powder", powder_widget))
+ tab_data.append(("Q-plane view", qplane_widget))
+ # Assign children and titles dynamically
+ self.tabs.children = [content for _, content in tab_data]
+
+ for index, (title, _) in enumerate(tab_data):
+ self.tabs.set_title(index, title)
+
+ self.children = [self.tabs]
+ self.tabs.selected_index = 0
+
+ def _on_tab_change(self, change):
+ if (tab_index := change["new"]) is None:
+ return
+ self.tabs.children[tab_index].render() # type: ignore