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adding ProjwfcBandWorkchain #787

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merged 28 commits into from
Oct 4, 2024
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b4cf6ec
adding ProjwfcBandWorkchain
AndresOrtegaGuerrero Jul 2, 2024
8061d81
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jul 31, 2024
345d967
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Jul 31, 2024
8bde640
changes temp
AndresOrtegaGuerrero Aug 9, 2024
16021b2
Defining new WorkChain BandsWorkChain
AndresOrtegaGuerrero Sep 19, 2024
508b2bd
modification of workchain and projwfc
AndresOrtegaGuerrero Sep 24, 2024
88e0689
updating tests
AndresOrtegaGuerrero Sep 25, 2024
22fd3a8
adapting bandspdoswidget
AndresOrtegaGuerrero Sep 25, 2024
f8ad5f4
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 25, 2024
312cacc
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Sep 25, 2024
965f3ad
fix ruff
AndresOrtegaGuerrero Sep 25, 2024
849b064
adapting tests
AndresOrtegaGuerrero Sep 25, 2024
55ae94c
fixing test_bands_plugins
AndresOrtegaGuerrero Sep 25, 2024
c810d93
updating conftest for new workchain
AndresOrtegaGuerrero Sep 26, 2024
bbab942
fix conflict
AndresOrtegaGuerrero Sep 26, 2024
228e82b
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Sep 30, 2024
27b01fe
updating new aiida-wannier90-workflow
AndresOrtegaGuerrero Oct 1, 2024
574b0f6
updating new aiida-wannier90-workflow
AndresOrtegaGuerrero Oct 1, 2024
5f40f82
remove input_structure traitlet
AndresOrtegaGuerrero Oct 2, 2024
cd0de94
removing print statement from test
AndresOrtegaGuerrero Oct 2, 2024
79602b5
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Oct 2, 2024
806e8c2
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Oct 2, 2024
103474a
including description for fat bands calculation
AndresOrtegaGuerrero Oct 2, 2024
a3a0bce
modify style of checkbox
AndresOrtegaGuerrero Oct 2, 2024
e60bef0
backwards compatibility for bands plugin
AndresOrtegaGuerrero Oct 3, 2024
8ab667e
updating test bands
AndresOrtegaGuerrero Oct 3, 2024
68f0303
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Oct 3, 2024
4b6c9c3
Merge branch 'main' into bands_projwfn
AndresOrtegaGuerrero Oct 3, 2024
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adapting bandspdoswidget
AndresOrtegaGuerrero committed Sep 25, 2024
commit 22fd3a871f66a64f13663dbc6f713004bb65e08d
7 changes: 3 additions & 4 deletions src/aiidalab_qe/common/bandpdoswidget.py
Original file line number Diff line number Diff line change
@@ -420,7 +420,6 @@ class BandPdosWidget(ipw.VBox):
Select the style of plotting the projected density of states.
</div>"""
)
projected_bands_width = 0.05

def __init__(self, bands=None, pdos=None, **kwargs):
if bands is None and pdos is None:
@@ -472,7 +471,7 @@ def __init__(self, bands=None, pdos=None, **kwargs):
description="Add `fat bands` projections",
)

self.project_bands_width = ipw.FloatSlider(
self.proj_bands_width_slider = ipw.FloatSlider(
description="Width",
min=0.01,
max=1.0,
@@ -503,7 +502,7 @@ def __init__(self, bands=None, pdos=None, **kwargs):
# If projections are available in the bands data, include the box to plot fat-bands
if self.bands_data and "projected_bands" in self.bands_data:
pdos_options_list.insert(4, self.project_bands_box)
pdos_options_list.insert(5, self.project_bands_width)
pdos_options_list.insert(5, self.proj_bands_width_slider)

self.pdos_options = ipw.VBox(pdos_options_list)

@@ -593,7 +592,7 @@ def _get_bands_data(self):
group_tag=self.dos_atoms_group.value,
plot_tag=self.dos_plot_group.value,
selected_atoms=expanded_selection,
bands_width=self.project_bands_width.value,
bands_width=self.proj_bands_width_slider.value,
)
return bands
return None