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Fix UI #60

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Merged
edan-bainglass merged 4 commits into from
May 22, 2026
Merged

Fix UI #60

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32f1241
Set `compute_fermi_surface` in `set_model_state`
edan-bainglass May 6, 2026
b9874f8
Fix UI
edan-bainglass May 6, 2026
1696fe1
Move invalid tooltip to warning note
edan-bainglass May 8, 2026
a9fffba
Trigger post-render updates
edan-bainglass May 13, 2026
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1 change: 1 addition & 0 deletions src/aiidalab_qe_wannier90/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -84,6 +84,7 @@ def set_model_state(self, parameters: dict):
self.plot_wannier_functions = parameters.get('plot_wannier_functions', False)
self.number_of_disproj_max = parameters.get('number_of_disproj_max', 15)
self.number_of_disproj_min = parameters.get('number_of_disproj_min', 2)
self.compute_fermi_surface = parameters.get('compute_fermi_surface', False)
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@edan-bainglass edan-bainglass May 8, 2026

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This was missing

self.compute_dhva_frequencies = parameters.get('compute_dhva_frequencies', False)
self.dhva_ending_phi = parameters.get('dHvA_frequencies_parameters', {}).get('ending_phi', 90.0)
self.dhva_ending_theta = parameters.get('dHvA_frequencies_parameters', {}).get('ending_theta', 90.0)
Expand Down
180 changes: 99 additions & 81 deletions src/aiidalab_qe_wannier90/setting.py
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@edan-bainglass edan-bainglass May 8, 2026

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Much of what is changed here is just about standardizing the structure of the settings panel w.r.t how we do things in the QE app.

Original file line number Diff line number Diff line change
Expand Up @@ -12,14 +12,29 @@ class ConfigurationSettingPanel(
def __init__(self, model: ConfigurationSettingsModel, **kwargs):
super().__init__(model, **kwargs)

# Initialize attributes to avoid AttributeError
self.compute_fermi_surface = None
self.params_fermi_surface_vbox = ipw.VBox([])
self.params_dhva_freqs_vbox = ipw.VBox([])
self._model.observe(
self._on_electronic_type_change,
'electronic_type',
)
self._model.observe(
self._on_compute_fermi_surface_change,
'compute_fermi_surface',
)
self._model.observe(
self._on_compute_dhva_freqs_change,
'compute_dhva_frequencies',
)
self._model.observe(
self._on_frozen_type_change,
'frozen_type',
)

def render(self):
if self.rendered:
return

# error message
self.error_message = ipw.HTML()
# Warning message

self.warning_message = ipw.HTML(
"""<div class='alert alert-warning'>
⚠️ This plugin requires the Wannier90 code from the latest source code from the
Expand All @@ -38,24 +53,6 @@ def __init__(self, model: ConfigurationSettingsModel, **kwargs):
</div>"""
)

self._model.observe(
self._on_electronic_type_change,
'electronic_type',
)
self._model.observe(
self._on_compute_fermi_surface_change,
'compute_fermi_surface',
)
self._model.observe(
self._on_compute_dhva_freqs_change,
'compute_dhva_frequencies',
)

def render(self):

if self.rendered:
return

# Workflow explanation
workflow_explanation = ipw.HTML(
"""<details style="margin-bottom: 10px;">
Expand All @@ -70,7 +67,6 @@ def render(self):
</details>"""
)


checkbox_layout = ipw.Layout(width='fit-content', margin='4px 2px')
self.exclude_semicore = ipw.Checkbox(
value=self._model.exclude_semicore,
Expand Down Expand Up @@ -106,9 +102,6 @@ def render(self):
value=self._model.scan_pdwf_parameter,
description='Optimize PDWF thresholds',
indent=False,
tooltip='If enabled, an exhaustive scan of the PDWF thresholds is ' \
'performed (up to 30 Wannierizations) to find those that bring the ' \
'bands distance (for bands up to 2 eV above the Fermi level) below 10 meV.',
)
ipw.link(
(self._model, 'scan_pdwf_parameter'),
Expand All @@ -125,7 +118,7 @@ def render(self):
(self.plot_wannier_functions, 'value'),
)
self.compute_fermi_surface = ipw.Checkbox(
value = self._model.compute_fermi_surface,
value=self._model.compute_fermi_surface,
description='Compute Fermi surface',
indent=False,
layout=checkbox_layout,
Expand Down Expand Up @@ -156,11 +149,8 @@ def render(self):
(self._model, 'compute_dhva_frequencies'),
(self.compute_dhva_frequencies, 'value'),
)
self.params_fermi_surface_vbox = ipw.VBox([])
self.params_dhva_freqs_vbox = ipw.VBox(
[],
layout=ipw.Layout(margin='0 0 0 40px'),
)
self.params_fermi_surface_vbox = ipw.VBox()
self.params_dhva_freqs_vbox = ipw.VBox(layout=ipw.Layout(margin='0 0 0 40px'))

self.dhva_starting_phi = ipw.FloatText(
value=self._model.dhva_starting_phi,
Expand Down Expand Up @@ -220,19 +210,23 @@ def render(self):
)

# Assemble rows
self.dhva_first_row = ipw.HBox([
ipw.Label('Starting magnetic field orientation:', layout=ipw.Layout(width='200px')),
self.dhva_starting_phi,
self.dhva_starting_theta,
self.dhva_starting_label
])

self.dhva_second_row = ipw.HBox([
ipw.Label('Final magnetic field orientation:', layout=ipw.Layout(width='200px')),
self.dhva_ending_phi,
self.dhva_ending_theta,
self.dhva_ending_label
])
self.dhva_first_row = ipw.HBox(
[
ipw.Label('Starting magnetic field orientation:', layout=ipw.Layout(width='200px')),
self.dhva_starting_phi,
self.dhva_starting_theta,
self.dhva_starting_label,
]
)

self.dhva_second_row = ipw.HBox(
[
ipw.Label('Final magnetic field orientation:', layout=ipw.Layout(width='200px')),
self.dhva_ending_phi,
self.dhva_ending_theta,
self.dhva_ending_label,
]
)
self.dhva_third_row = ipw.IntText(
value=self._model.dhva_num_rotation,
description='Number of rotation steps',
Expand Down Expand Up @@ -274,7 +268,6 @@ def render(self):
"""
)


# Dropdown for Projection Type
self.projection_type = ipw.Dropdown(
options=[
Expand All @@ -291,7 +284,6 @@ def render(self):
layout=ipw.Layout(width='700px'),
)


ipw.link(
(self._model, 'projection_type'),
(self.projection_type, 'value'),
Expand Down Expand Up @@ -325,6 +317,10 @@ def render(self):
style={'description_width': 'initial'},
layout=ipw.Layout(width='500px'),
)
ipw.link(
(self._model, 'frozen_type'),
(self.frozen_type, 'value'),
)
Comment on lines +320 to +323
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@edan-bainglass edan-bainglass May 8, 2026

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This was actually being assigned on a redundant frozen_type widget that was not being used.


# Energy Window Input (default 2 eV)
self.energy_window_label = ipw.HTML(
Expand All @@ -338,17 +334,17 @@ def render(self):
layout=ipw.Layout(width='90px'),
)
self.energy_window_widget = ipw.HBox(
children=[self.energy_window_label, self.energy_window_input],
layout=ipw.Layout(width='100%', align_items='center', overflow='visible'),
children=[
self.energy_window_label,
self.energy_window_input,
],
layout=ipw.Layout(
width='100%',
align_items='center',
overflow='visible',
),
)

# Attach the event listener
self.frozen_type.observe(self._update_energy_window_visibility, names='value')

# Initialize visibility
self._update_energy_window_visibility({'new': self.frozen_type.value})

# Layout the widgets
self.frozen_states_widget = ipw.VBox(
[
self.description_html,
Expand All @@ -357,17 +353,16 @@ def render(self):
],
layout=ipw.Layout(width='100%', align_items='flex-start', overflow='visible'),
)
self.frozen_type = ipw.Dropdown(
options=['fixed_plus_projectability', 'projectability', 'energy_fixed'],
value=self._model.frozen_type,
description='Frozen states:',
style={'description_width': 'initial'},
)
ipw.link(
(self._model, 'frozen_type'),
(self.frozen_type, 'value'),
Comment on lines -360 to -368
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@edan-bainglass edan-bainglass May 8, 2026

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Redundant!


optimize_pdwf_info = ipw.HTML(
"""<div class="alert alert-warning">
<b>Note:</b> If <b>Optimize PDWF thresholds</b> is enabled, an
exhaustive scan of the PDWF thresholds is performed (up to 30
Wannierizations) to find those that bring the bands distance (for
bands up to 2 eV above the Fermi level) below 10 meV.
</div>"""
Comment on lines +357 to +363
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@edan-bainglass edan-bainglass May 8, 2026

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This was a tooltip on the widget, but the tooltip parameter is not a thing for the Checkbox widget. Instead, it offers description_tooltip. However, this doesn't seem to work. For now, the tooltip is cast as a warning below the checkbox.

)
# ---------------------------------------------------------------------------

self.children = [
self.error_message,
self.warning_message,
Expand All @@ -379,17 +374,29 @@ def render(self):
self.retrieve_matrices,
self.compute_fermi_surface,
self.params_fermi_surface_vbox,
self.params_dhva_freqs_vbox,
self.algorithm_description,
self.projection_type,
self.warning_message_pdwf,
self.frozen_states_widget,
self.scan_pdwf_parameter,
optimize_pdwf_info,
]

self.rendered = True

def _on_electronic_type_change(self, change):
if change['new'] == 'insulator':
self._toggle_insulator_warning()
self._toggle_energy_window_input()
self._toggle_fermi_surface_parameters()
self._toggle_dhva_freqs_parameters()

def _on_electronic_type_change(self, _):
self._toggle_insulator_warning()

def _toggle_insulator_warning(self):
if not self.rendered:
return

if self._model.electronic_type == 'insulator':
self.error_message.value = """<div style="color: red; font-weight: bold; border: 1px solid red; padding: 10px; border-radius: 5px; margin-bottom: 10px;">
⚠️ Wannierization of insulators: the current automated workflow works only when treating the system as a <b>metal</b>
(i.e., include some conduction bands). Please set <b>Electronic type</b> to <b>Metal</b> to proceed, otherwise the submission will be blocked.
Expand All @@ -401,31 +408,42 @@ def _on_electronic_type_change(self, change):
else:
self.error_message.value = ''

# Function to toggle the visibility of the energy window input
def _update_energy_window_visibility(self, change):
if change['new'] in ['fixed_plus_projectability', 'energy_fixed']:
def _on_frozen_type_change(self, _):
self._toggle_energy_window_input()

def _toggle_energy_window_input(self):
if not self.rendered:
return

if self._model.frozen_type in ('fixed_plus_projectability', 'energy_fixed'):
self.energy_window_widget.layout.display = 'flex'
else:
self.energy_window_widget.layout.display = 'none'

def _on_compute_fermi_surface_change(self, change):
# Ensure the widget is initialized before accessing it
if self.compute_fermi_surface is None:
self._toggle_fermi_surface_parameters()

def _toggle_fermi_surface_parameters(self):
if not self.rendered:
return

if self.compute_fermi_surface.value:
if self._model.compute_fermi_surface:
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@edan-bainglass edan-bainglass May 8, 2026

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We should not rely on widget values, but rather on model values!

self.params_fermi_surface_vbox.children = [
self.fermi_surface_kpoint_distance,
self.compute_dhva_frequencies,
self.params_dhva_freqs_vbox,
]
else:
self.params_fermi_surface_vbox.children = []

def _on_compute_dhva_freqs_change(self, change):
# Ensure the widget is initialized before accessing it
if self.compute_fermi_surface is None:
def _on_compute_dhva_freqs_change(self, _):
self._toggle_dhva_freqs_parameters()

def _toggle_dhva_freqs_parameters(self):
if not self.rendered:
return
if self.compute_fermi_surface.value and self.compute_dhva_frequencies.value:

if self._model.compute_fermi_surface and self._model.compute_dhva_frequencies:
self.params_dhva_freqs_vbox.children = [
self.dhva_first_row,
self.dhva_second_row,
Expand Down
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