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changing the labels of periodicity widget #933

Merged
merged 11 commits into from
Nov 28, 2024
Merged

changing the labels of periodicity widget #933

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25fb57a
changing the labels of periodicity widget
AndresOrtegaGuerrero Nov 20, 2024
43b4b8b
change labels only
AndresOrtegaGuerrero Nov 20, 2024
e97c36e
Merge branch 'main' into rename_labels_periodicity_widget
AndresOrtegaGuerrero Nov 25, 2024
ff67298
Merge branch 'main' into rename_labels_periodicity_widget
AndresOrtegaGuerrero Nov 25, 2024
722c986
including better description and help
AndresOrtegaGuerrero Nov 25, 2024
b1a43a4
change label to surfaces, slabs, ...
AndresOrtegaGuerrero Nov 25, 2024
406a258
include NOTE text
AndresOrtegaGuerrero Nov 25, 2024
0d8ea9f
Merge branch 'main' into rename_labels_periodicity_widget
AndresOrtegaGuerrero Nov 27, 2024
4024976
Merge branch 'main' into rename_labels_periodicity_widget
AndresOrtegaGuerrero Nov 27, 2024
efbefbc
remove bullter and color the NOTE message
AndresOrtegaGuerrero Nov 28, 2024
bc23f89
remove NOTE, new style
AndresOrtegaGuerrero Nov 28, 2024
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27 changes: 18 additions & 9 deletions src/aiidalab_qe/common/widgets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -465,13 +465,12 @@ def __init__(self, title="", **kwargs):
)
self.periodicity = ipw.RadioButtons(
options=[
"xyz",
"xy",
"x",
"molecule",
("3D (bulk systems)", "xyz"),
("2D (surfaces, slabs, ...)", "xy"),
("1D (wires)", "x"),
("0D (molecules)", "molecule"),
],
value="xyz",
description="Periodicty: ",
layout={"width": "initial"},
)
self.select_periodicity = ipw.Button(
Expand Down Expand Up @@ -507,6 +506,16 @@ def __init__(self, title="", **kwargs):
ipw.HTML(
"<b>Define periodicity</b>",
),
ipw.HTML("""
<p>Select the periodicity of your system.</p>
<p style="font-weight: bold; color: #1f77b4;">NOTE:</p>

<ul style="padding-left: 2em; list-style-type: disc;">
<li>For <b>2D</b> systems (e.g., surfaces, slabs), the non-periodic direction must be the third lattice vector (z-axis).</li>
<li>For <b>1D</b> systems (e.g., wires), the periodic direction must be the first lattice vector (x-axis).</li>

</ul>
"""),
self.periodicity,
self.select_periodicity,
],
Expand Down Expand Up @@ -612,10 +621,10 @@ def _reset_all_tags(self, _=None):
def _select_periodicity(self, _=None):
"""Select periodicity."""
periodicity_options = {
"xyz": (True, True, True),
"xy": (True, True, False),
"x": (True, False, False),
"molecule": (False, False, False),
"3D": (True, True, True),
"2D": (True, True, False),
"1D": (True, False, False),
"Molecule": (False, False, False),
}
new_structure = deepcopy(self.structure)
new_structure.set_pbc(periodicity_options[self.periodicity.value])
Expand Down
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