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Spruce up advanced panel styling
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@edan-bainglass
edan-bainglass committed Jan 13, 2025
1 parent be16785 commit 4395374
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Showing 9 changed files with 163 additions and 159 deletions.
101 changes: 47 additions & 54 deletions src/aiidalab_qe/app/configuration/advanced/advanced.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -73,23 +73,23 @@ def render(self):
if self.rendered:
return

# clean-up workchain settings
self.reset_to_defaults_button = ipw.Button(
description="Reset to defaults",
button_style="primary",
icon="undo",
layout=ipw.Layout(width="fit-content"),
)
self.reset_to_defaults_button.on_click(self._on_reset_to_defaults_button_click)

self.clean_workdir = ipw.Checkbox(
description="Tick to delete the work directory after the calculation is finished",
description="Delete the work directory after the calculation",
indent=False,
layout=ipw.Layout(width="fit-content"),
)
ipw.link(
(self._model, "clean_workdir"),
(self.clean_workdir, "value"),
)
self.reset_to_defaults_button = ipw.Button(
description="Reset to defaults",
button_style="warning",
icon="undo",
layout=ipw.Layout(width="fit-content"),
)
self.reset_to_defaults_button.on_click(self._on_reset_to_defaults_button_click)

# Smearing setting widget
self.smearing.render()
Expand All @@ -98,8 +98,8 @@ def render(self):
self.kpoints_distance = ipw.BoundedFloatText(
min=0.0,
step=0.05,
description="K-points distance (1/Å):",
style={"description_width": "initial"},
description="K-points distance:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "kpoints_distance"),
Expand All @@ -110,7 +110,7 @@ def render(self):
(self.kpoints_distance, "disabled"),
lambda _: not self._model.has_pbc,
)
self.mesh_grid = ipw.HTML()
self.mesh_grid = ipw.HTML(layout=ipw.Layout(margin="0 0 0 10px"))
ipw.dlink(
(self._model, "mesh_grid"),
(self.mesh_grid, "value"),
Expand All @@ -125,7 +125,7 @@ def render(self):
max=3,
step=0.01,
description="Total charge:",
style={"description_width": "initial"},
style={"description_width": "150px"},
)
ipw.link(
(self._model, "total_charge"),
Expand All @@ -135,7 +135,7 @@ def render(self):
# Van der Waals setting widget
self.van_der_waals = ipw.Dropdown(
description="Van der Waals correction:",
style={"description_width": "initial"},
style={"description_width": "150px"},
)
ipw.dlink(
(self._model, "van_der_waals_options"),
Expand All @@ -153,8 +153,9 @@ def render(self):
self.scf_conv_thr = ipw.BoundedFloatText(
min=1e-15,
max=1.0,
description="SCF conv.:",
style={"description_width": "initial"},
format="0.0e",
description="SCF:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "scf_conv_thr"),
Expand All @@ -167,8 +168,9 @@ def render(self):
self.forc_conv_thr = ipw.BoundedFloatText(
min=1e-15,
max=1.0,
description="Force conv.:",
style={"description_width": "initial"},
format="0.0e",
description="Force:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "forc_conv_thr"),
Expand All @@ -181,8 +183,9 @@ def render(self):
self.etot_conv_thr = ipw.BoundedFloatText(
min=1e-15,
max=1.0,
description="Energy conv.:",
style={"description_width": "initial"},
format="0.0e",
description="Energy:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "etot_conv_thr"),
Expand All @@ -196,8 +199,8 @@ def render(self):
min=20,
max=1000,
step=1,
description="Max. electron steps:",
style={"description_width": "initial"},
description="Electronic:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "electron_maxstep"),
Expand All @@ -208,8 +211,8 @@ def render(self):
min=50,
max=1000,
step=1,
description="Max. optimization steps:",
style={"description_width": "initial"},
description="Ionic:",
style={"description_width": "150px"},
)
ipw.link(
(self._model, "optimization_maxsteps"),
Expand All @@ -219,48 +222,38 @@ def render(self):

self.children = [
InAppGuide(identifier="advanced-settings"),
ipw.HBox(
children=[
self.clean_workdir,
self.reset_to_defaults_button,
],
layout=ipw.Layout(
justify_content="space-between",
margin="0 0 10px 0",
),
),
self.reset_to_defaults_button,
self.clean_workdir,
self.total_charge,
self.van_der_waals,
self.magnetization,
ipw.HTML("<b>Convergence thresholds:</b>"),
ipw.HBox(
children=[
self.forc_conv_thr,
self.etot_conv_thr,
self.scf_conv_thr,
],
layout=ipw.Layout(justify_content="space-between"),
),
ipw.HBox(
children=[
self.electron_maxstep,
self.optimization_maxsteps,
],
),
ipw.HTML("<b>Convergence thresholds</b>"),
self.forc_conv_thr,
self.etot_conv_thr,
self.scf_conv_thr,
ipw.HTML("<b>Maximum cycle steps</b>"),
self.electron_maxstep,
self.optimization_maxsteps,
self.smearing,
ipw.HTML("<b>K-points</b>"),
ipw.HTML("""
<div>
<div style="line-height: 1.4; margin-bottom: 5px;">
The k-points mesh density of the SCF calculation is set by the
<b>protocol</b>. The value below represents the maximum distance
between the k-points in each direction of reciprocal space. Smaller
is more accurate and costly.
<b>protocol</b>.
<br>
The value below represents the maximum distance between k-points
in each direction of reciprocal space.
<br>
Smaller is more accurate and costly.
</div>
"""),
ipw.HBox(
children=[
self.kpoints_distance,
ipw.HTML("Å<sup>-1</sup>"),
self.mesh_grid,
]
],
layout=ipw.Layout(align_items="center"),
),
self.hubbard,
self.pseudos,
Expand Down
30 changes: 14 additions & 16 deletions src/aiidalab_qe/app/configuration/advanced/hubbard/hubbard.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -28,9 +28,8 @@ def render(self):
return

self.activate_hubbard_checkbox = ipw.Checkbox(
description="",
description="Define U values",
indent=False,
layout=ipw.Layout(max_width="10%"),
)
ipw.link(
(self._model, "is_active"),
Expand All @@ -44,7 +43,6 @@ def render(self):
self.define_eigenvalues_checkbox = ipw.Checkbox(
description="Define eigenvalues",
indent=False,
layout=ipw.Layout(max_width="30%"),
)
ipw.link(
(self._model, "has_eigenvalues"),
Expand All @@ -64,12 +62,8 @@ def render(self):
self.container = ipw.VBox()

self.children = [
ipw.HBox(
children=[
ipw.HTML("<b>Hubbard (DFT+U)</b>"),
self.activate_hubbard_checkbox,
]
),
ipw.HTML("<b>Hubbard (DFT+U)</b>"),
self.activate_hubbard_checkbox,
self.container,
]

Expand Down Expand Up @@ -107,16 +101,13 @@ def _build_hubbard_widget(self):

children = []

if self._model.input_structure:
children.append(ipw.HTML("Define U value [eV] "))

for label in self._model.orbital_labels:
float_widget = ipw.BoundedFloatText(
description=label,
min=0,
max=20,
step=0.1,
layout={"width": "160px"},
style={"description_width": "150px"},
)
link = ipw.link(
(self._model, "parameters"),
Expand All @@ -130,7 +121,14 @@ def _build_hubbard_widget(self):
],
)
self.links.append(link)
children.append(float_widget)
children.append(
ipw.HBox(
children=[
float_widget,
ipw.HTML("eV"),
],
)
)

if self._model.needs_eigenvalues_widget:
children.append(self.eigenvalues_container)
Expand Down Expand Up @@ -158,7 +156,7 @@ def update(index, spin, state, symbol, value):

for state_index in range(num_states):
eigenvalues_up = ipw.Dropdown(
description=f"{state_index+1}",
description=f"{state_index + 1}",
layout=ipw.Layout(width="65px"),
style={"description_width": "initial"},
)
Expand Down Expand Up @@ -191,7 +189,7 @@ def update(index, spin, state, symbol, value):
spin_up_row.children += (eigenvalues_up,)

eigenvalues_down = ipw.Dropdown(
description=f"{state_index+1}",
description=f"{state_index + 1}",
layout=ipw.Layout(width="65px"),
style={"description_width": "initial"},
)
Expand Down
19 changes: 6 additions & 13 deletions src/aiidalab_qe/app/configuration/advanced/magnetization/magnetization.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -48,12 +48,9 @@ def render(self):
if self.rendered:
return

self.header = ipw.HTML("<b>Magnetization:</b>")
self.header = ipw.HTML("<b>Magnetization</b>")

self.unit = ipw.HTML(
value="µ<sub>B</sub>",
layout=ipw.Layout(margin="2px 2px 5px"),
)
self.unit = ipw.HTML("µ<sub>B</sub>")

self.magnetization_type_help = ipw.HTML()
ipw.dlink(
Expand All @@ -62,11 +59,8 @@ def render(self):
)

self.magnetization_type = ipw.ToggleButtons(
style={
"description_width": "initial",
"button_width": "initial",
},
layout=ipw.Layout(margin="0 0 10px 0"),
style={"button_width": "initial"},
layout=ipw.Layout(margin="0 0 5px"),
)
ipw.dlink(
(self._model, "type_options"),
Expand All @@ -82,7 +76,7 @@ def render(self):
max=100,
step=1,
description="Total magnetization:",
style={"description_width": "initial"},
style={"description_width": "150px"},
)
ipw.link(
(self._model, "total"),
Expand All @@ -94,7 +88,6 @@ def render(self):
self.tot_magnetization,
self.unit,
],
layout=ipw.Layout(align_items="center"),
)

self.kind_moment_widgets = ipw.VBox()
Expand Down Expand Up @@ -161,6 +154,7 @@ def _build_kinds_widget(self):
min=-7,
max=7,
step=0.1,
style={"description_width": "150px"},
)
link = ipw.link(
(self._model, "moments"),
Expand All @@ -180,7 +174,6 @@ def _build_kinds_widget(self):
kind_moment_widget,
self.unit,
],
layout=ipw.Layout(align_items="center"),
)
)

Expand Down
3 changes: 2 additions & 1 deletion src/aiidalab_qe/app/configuration/advanced/magnetization/model.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -82,7 +82,8 @@ def update_type_help(self):
content="""
If a nonzero ground-state magnetization is expected, you
<strong>must</strong> assign a nonzero value to at least one atomic
type (note that the app already provide tentative initial values).
type (the app already provides tentative initial values).
<br>
To simulate an antiferromagnetic state, first, if you have not
done so already, please use the atom tag editor <b>(Select
structure -> Edit structure -> Edit atom tags)</b> to mark atoms of
Expand Down
16 changes: 9 additions & 7 deletions src/aiidalab_qe/app/configuration/advanced/pseudos/model.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -97,13 +97,15 @@ class PseudosConfigurationSettingsModel(

PSEUDO_HELP_WO_SOC = """
<div class="pseudo-text">
If you are unsure, select 'SSSP efficiency', which for most
calculations will produce sufficiently accurate results at
comparatively small computational costs. If your calculations require a
higher accuracy, select 'SSSP accuracy' or 'PseudoDojo stringent',
which will be computationally more expensive. SSSP is the standard
solid-state pseudopotentials. The PseudoDojo used here has the SR
relativistic type.
If you are unsure, select 'SSSP efficiency', which for most calculations
will produce sufficiently accurate results at comparatively small
computational costs.
<br>
If your calculations require a higher accuracy, select 'SSSP accuracy' or
'PseudoDojo stringent', which will be computationally more expensive.
<br>
SSSP is the standard solid-state pseudopotentials.
The PseudoDojo version used here is the SR relativistic type.
</div>
"""

Expand Down
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