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adding ProjwfcBandWorkchain #787

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merged 28 commits into from
Oct 4, 2024
Merged

adding ProjwfcBandWorkchain #787

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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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2 changes: 1 addition & 1 deletion docs/source/development/architecture.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ The dictionary has the following structure:
"pseudo_family": "SSSP/1.3/PBEsol/efficiency",
"kpoints_distance": 0.5,
},
"bands": {"kpath_2d": "hexagonal"},
"bands": {},
"pdos": {...},
"plugin_1": {...},
"plugin_2": {...},
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2 changes: 1 addition & 1 deletion docs/source/development/plugin.rst
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Expand Up @@ -210,7 +210,7 @@ The `parameters` passed to the `get_builder` function has the following structur
"pseudo_family": "SSSP/1.3/PBEsol/efficiency",
"kpoints_distance": 0.5,
},
"bands": {"kpath_2d": "hexagonal"},
"bands": {},
"pdos": {...},
"eos": {...},
"plugin_1": {...},
Expand Down
4 changes: 4 additions & 0 deletions setup.cfg
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Expand Up @@ -31,6 +31,7 @@ install_requires =
aiida-pseudo~=1.4
filelock~=3.8
importlib-resources~=5.2
aiida-wannier90-workflows==2.3.0
python_requires = >=3.9

[options.packages.find]
Expand Down Expand Up @@ -60,6 +61,9 @@ aiidalab_qe.properties =
electronic_structure = aiidalab_qe.plugins.electronic_structure:electronic_structure
xas = aiidalab_qe.plugins.xas:xas

aiida.workflows =
aiidalab_qe.bands_workchain = aiidalab_qe.plugins.bands.bands_workchain:BandsWorkChain

Comment on lines +64 to +66
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We already had bands calculation via the built-in bands plugin. I'm surprised there wasn't already an associated workflow.

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No , because , we were calling a workflow from aiida-quantumespresso plugin, therefore that workchain is already present. Here I did a new one to be able to switch between the from aiida-quantumespresso and the one from aiida-wannier90-workflows (capable of the fat bands)

[aiidalab]
title = Quantum ESPRESSO
description = Perform Quantum ESPRESSO calculations
Expand Down
9 changes: 0 additions & 9 deletions src/aiidalab_qe/app/configuration/workflow.py
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Expand Up @@ -38,14 +38,6 @@ class WorkChainSettings(Panel):
"""<div style="padding-top: 0px; padding-bottom: 0px">
<h4>Properties</h4></div>"""
)
properties_help = ipw.HTML(
"""<div style="line-height: 140%; padding-top: 10px; padding-bottom: 0px">
The band structure workflow will
automatically detect the default path in reciprocal space using the
<a href="https://www.materialscloud.org/work/tools/seekpath" target="_blank">
SeeK-path tool</a>.</div>"""
)

protocol_title = ipw.HTML(
"""<div style="padding-top: 0px; padding-bottom: 0px">
<h4>Protocol</h4></div>"""
Expand Down Expand Up @@ -116,7 +108,6 @@ def update_reminder_info(change, name=name):
if name in setting_entries:
self.properties[name].run.observe(update_reminder_info, "value")

self.property_children.append(self.properties_help)
self.children = [
self.structure_title,
self.structure_help,
Expand Down
2 changes: 2 additions & 0 deletions src/aiidalab_qe/app/parameters/qeapp.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,8 @@ codes:
code: dos-7.2@localhost
projwfc:
code: projwfc-7.2@localhost
projwfc_bands:
code: projwfc-7.2@localhost
pw:
code: pw-7.2@localhost
pp:
Expand Down
8 changes: 8 additions & 0 deletions src/aiidalab_qe/plugins/bands/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,6 @@
# from aiidalab_qe.bands.result import Result
from aiidalab_qe.common.panel import OutlinePanel
from aiidalab_qe.common.widgets import QEAppComputationalResourcesWidget

from .result import Result
from .setting import Setting
Expand All @@ -15,8 +16,15 @@ class BandsOutline(OutlinePanel):
"""


projwfc_code = QEAppComputationalResourcesWidget(
description="projwfc.x",
default_calc_job_plugin="quantumespresso.projwfc",
)


bands = {
"outline": BandsOutline,
"code": {"projwfc_bands": projwfc_code},
"setting": Setting,
"result": Result,
"workchain": workchain_and_builder,
Expand Down
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