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Update text and styles
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@edan-bainglass
edan-bainglass committed Jan 13, 2025
1 parent 4395374 commit 1e20e88
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Showing 6 changed files with 116 additions and 80 deletions.
42 changes: 32 additions & 10 deletions src/aiidalab_qe/app/configuration/advanced/advanced.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@

from aiidalab_qe.common.infobox import InAppGuide
from aiidalab_qe.common.panel import ConfigurationSettingsPanel
from aiidalab_qe.common.widgets import HBoxWithUnits

from .hubbard import (
HubbardConfigurationSettingsModel,
Expand Down Expand Up @@ -84,7 +85,7 @@ def render(self):
self.clean_workdir = ipw.Checkbox(
description="Delete the work directory after the calculation",
indent=False,
layout=ipw.Layout(width="fit-content"),
layout=ipw.Layout(width="fit-content", margin="5px 2px"),
)
ipw.link(
(self._model, "clean_workdir"),
Expand Down Expand Up @@ -153,7 +154,6 @@ def render(self):
self.scf_conv_thr = ipw.BoundedFloatText(
min=1e-15,
max=1.0,
format="0.0e",
description="SCF:",
style={"description_width": "150px"},
)
Expand Down Expand Up @@ -226,16 +226,38 @@ def render(self):
self.clean_workdir,
self.total_charge,
self.van_der_waals,
self.magnetization,
ipw.HTML("<b>Convergence thresholds</b>"),
self.forc_conv_thr,
self.etot_conv_thr,
ipw.HTML("<h2>Convergence</h2>"),
ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
Control the convergence criteria of the self-consistent field (SCF)
geometry optimization cycles.
</div>
"""),
ipw.HTML("<h4>Thresholds</h4>"),
ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
Setting thresholds for energy, force, and self-consistency ensures calculation accuracy and stability.
<br>
Lower values increase the accuracy but also the computational cost.
<br>
The default values are set by the <b>protocol</b> are usually a
good starting point.
</div>
"""),
HBoxWithUnits(self.forc_conv_thr, "a.u."),
HBoxWithUnits(self.etot_conv_thr, "a.u."),
self.scf_conv_thr,
ipw.HTML("<b>Maximum cycle steps</b>"),
ipw.HTML("<h4>Maximum cycle steps</h4>"),
ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
Setting a maximum number of electronic and ionic optimization steps
ensures that the calculation does not run indefinitely.
</div>
"""),
self.electron_maxstep,
self.optimization_maxsteps,
self.smearing,
ipw.HTML("<b>K-points</b>"),
ipw.HTML("<h2>K-points</h2>"),
ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
The k-points mesh density of the SCF calculation is set by the
Expand All @@ -249,12 +271,12 @@ def render(self):
"""),
ipw.HBox(
children=[
self.kpoints_distance,
ipw.HTML("Å<sup>-1</sup>"),
HBoxWithUnits(self.kpoints_distance, "Å<sup>-1</sup>"),
self.mesh_grid,
],
layout=ipw.Layout(align_items="center"),
),
self.magnetization,
self.hubbard,
self.pseudos,
]
Expand Down
43 changes: 27 additions & 16 deletions src/aiidalab_qe/app/configuration/advanced/hubbard/hubbard.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,7 @@
import ipywidgets as ipw

from aiidalab_qe.common.widgets import HBoxWithUnits

from ..subsettings import AdvancedConfigurationSubSettingsPanel
from .model import HubbardConfigurationSettingsModel

Expand Down Expand Up @@ -36,10 +38,13 @@ def render(self):
(self.activate_hubbard_checkbox, "value"),
)

self.eigenvalues_help = ipw.HTML(
value="For transition metals and lanthanoids, the starting eigenvalues can be defined (Magnetic calculation).",
layout=ipw.Layout(width="auto"),
)
self.eigenvalues_help = ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
For transition metals and lanthanoids, the starting eigenvalues can be defined (magnetic calculation).
<br>
It is useful to suggest the desired orbital occupations when the default choice takes another path.
</div>
""")
self.define_eigenvalues_checkbox = ipw.Checkbox(
description="Define eigenvalues",
indent=False,
Expand All @@ -62,7 +67,7 @@ def render(self):
self.container = ipw.VBox()

self.children = [
ipw.HTML("<b>Hubbard (DFT+U)</b>"),
ipw.HTML("<h2>Hubbard (DFT+U)</h2>"),
self.activate_hubbard_checkbox,
self.container,
]
Expand Down Expand Up @@ -121,14 +126,7 @@ def _build_hubbard_widget(self):
],
)
self.links.append(link)
children.append(
ipw.HBox(
children=[
float_widget,
ipw.HTML("eV"),
],
)
)
children.append(HBoxWithUnits(float_widget, "eV"))

if self._model.needs_eigenvalues_widget:
children.append(self.eigenvalues_container)
Expand All @@ -151,8 +149,15 @@ def update(index, spin, state, symbol, value):
(kind_name, num_states),
) in enumerate(self._model.applicable_kind_names):
label_layout = ipw.Layout(justify_content="flex-start", width="50px")
spin_up_row = ipw.HBox([ipw.Label("Up:", layout=label_layout)])
spin_down_row = ipw.HBox([ipw.Label("Down:", layout=label_layout)])
spin_row_layout = ipw.Layout(grid_gap="5px")
spin_up_row = ipw.HBox(
children=[ipw.Label("Up:", layout=label_layout)],
layout=spin_row_layout,
)
spin_down_row = ipw.HBox(
children=[ipw.Label("Down:", layout=label_layout)],
layout=spin_row_layout,
)

for state_index in range(num_states):
eigenvalues_up = ipw.Dropdown(
Expand Down Expand Up @@ -224,7 +229,13 @@ def update(index, spin, state, symbol, value):
children.append(
ipw.HBox(
[
ipw.Label(kind_name, layout=label_layout),
ipw.Label(
kind_name,
layout=ipw.Layout(
justify_content="flex-start",
width="80px",
),
),
ipw.VBox(
children=[
spin_up_row,
Expand Down
23 changes: 8 additions & 15 deletions src/aiidalab_qe/app/configuration/advanced/magnetization/magnetization.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,7 @@
import ipywidgets as ipw

from aiidalab_qe.common.widgets import HBoxWithUnits

from ..subsettings import AdvancedConfigurationSubSettingsPanel
from .model import MagnetizationConfigurationSettingsModel

Expand Down Expand Up @@ -48,9 +50,9 @@ def render(self):
if self.rendered:
return

self.header = ipw.HTML("<b>Magnetization</b>")
self.header = ipw.HTML("<h2>Magnetization</h2>")

self.unit = ipw.HTML("µ<sub>B</sub>")
self.unit = "µ<sub>B</sub>"

self.magnetization_type_help = ipw.HTML()
ipw.dlink(
Expand Down Expand Up @@ -83,11 +85,9 @@ def render(self):
(self.tot_magnetization, "value"),
)

self.tot_magnetization_with_unit = ipw.HBox(
children=[
self.tot_magnetization,
self.unit,
],
self.tot_magnetization_with_unit = HBoxWithUnits(
self.tot_magnetization,
self.unit,
)

self.kind_moment_widgets = ipw.VBox()
Expand Down Expand Up @@ -168,14 +168,7 @@ def _build_kinds_widget(self):
],
)
self.links.append(link)
children.append(
ipw.HBox(
children=[
kind_moment_widget,
self.unit,
],
)
)
children.append(HBoxWithUnits(kind_moment_widget, "µ<sub>B</sub>"))

self.kind_moment_widgets.children = children

Expand Down
47 changes: 20 additions & 27 deletions src/aiidalab_qe/app/configuration/advanced/pseudos/pseudos.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@

from aiida import orm
from aiida.plugins import DataFactory, GroupFactory
from aiidalab_qe.common.widgets import LoadingWidget
from aiidalab_qe.common.widgets import HBoxWithUnits, LoadingWidget
from aiidalab_widgets_base.utils import StatusHTML

from ..subsettings import AdvancedConfigurationSubSettingsPanel
Expand Down Expand Up @@ -134,7 +134,7 @@ def render(self):
)

self.children = [
ipw.HTML("<h4 style='margin-bottom: 0;'>Accuracy and precision</h4>"),
ipw.HTML("<h2>Accuracy and precision</h2>"),
ipw.HTML("""
<div class="pseudo-text">
The exchange-correlation functional and pseudopotential library is
Expand All @@ -158,7 +158,7 @@ def render(self):
self.family_help,
],
),
ipw.HTML("<b>Pseudopotentials</b>"),
ipw.HTML("<h4>Pseudopotentials</h4>"),
ipw.HTML("""
<div class="pseudo-text">
The pseudopotential for each kind of atom in the structure can be
Expand All @@ -172,28 +172,23 @@ def render(self):
</div>
"""), # noqa: RUF001
self.setter_widget,
ipw.HTML("<b>Cutoffs</b>"),
ipw.HTML("<h4>Cutoffs</h4>"),
ipw.HTML("""
<div style="line-height: 1.4;">
The cutoffs used for the calculation are the maximum of the
default cutoffs from all pseudopotentials.
The
<a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm814:~:text=to%20Top%5D-,ecutrho,-REAL"
target="_blank"
>
default cutoffs
</a> used for the calculation are the maximum of the default cutoffs
from all pseudopotentials.
<br>
You can override them here.
</div>
"""),
ipw.HBox(
children=[
self.ecutwfc,
ipw.HTML("Ry"),
],
layout=ipw.Layout(align_items="center"),
),
ipw.HBox(
children=[
self.ecutrho,
ipw.HTML("Ry"),
],
layout=ipw.Layout(align_items="center"),
),
HBoxWithUnits(self.ecutwfc, "Ry"),
HBoxWithUnits(self.ecutrho, "Ry"),
self._status_message,
]

Expand Down Expand Up @@ -249,13 +244,11 @@ def _update_family_link(self):
pseudo_family_link = "http://www.pseudo-dojo.org/"

self.family_prompt.value = f"""
<div class="pseudo-text">
<b>
<a href="{pseudo_family_link}" target="_blank">
Pseudopotential family
</a>
</b>
</div>
<h4>
<a href="{pseudo_family_link}" target="_blank">
Pseudopotential family
</a>
</h4>
"""

def _show_loading(self):
Expand Down
22 changes: 12 additions & 10 deletions src/aiidalab_qe/app/configuration/advanced/smearing/smearing.py
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,7 @@
import ipywidgets as ipw

from aiidalab_qe.common.widgets import HBoxWithUnits

from ..subsettings import AdvancedConfigurationSubSettingsPanel
from .model import SmearingConfigurationSettingsModel

Expand All @@ -20,7 +22,7 @@ def render(self):
return

self.smearing = ipw.Dropdown(
description="Smearing type:",
description="Type:",
style={"description_width": "150px"},
)
ipw.dlink(
Expand All @@ -34,7 +36,7 @@ def render(self):

self.degauss = ipw.FloatText(
step=0.005,
description="Smearing width:",
description="Width:",
style={"description_width": "150px"},
)
ipw.link(
Expand All @@ -43,23 +45,23 @@ def render(self):
)

self.children = [
ipw.HTML("<b>Smearing</b>"),
ipw.HTML("<h2>Smearing</h2>"),
ipw.HTML("""
<div style="line-height: 1.4; margin-bottom: 5px;">
The smearing type and width is set by the chosen <b>protocol</b>.
Smear electronic state occupations near the Fermi level to
simulate finite temperature.
<br>
This helps to stabilize the SCF calculation and is important for metallic systems.
<br>
The smearing type and width are set by the chosen <b>protocol</b>.
<br>
Changes are not advised unless you've mastered
<a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature"
target="_blank"><b>smearing effects</b></a>.
</div>
"""),
self.smearing,
ipw.HBox(
children=[
self.degauss,
ipw.HTML("Ry"),
],
),
HBoxWithUnits(self.degauss, "Ry"),
]

self.rendered = True
Expand Down
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