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Implement optimade widget in Qeapp #632

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merged 4 commits into from
Mar 13, 2024
Merged

Implement optimade widget in Qeapp #632

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ec92398
Implement optimade widget in Qeapp
unkcpz Mar 12, 2024
ce4942e
Merge branch 'main' into fix/use-ipyoptimade
unkcpz Mar 12, 2024
7daa4b6
r-d
unkcpz Mar 12, 2024
288e35e
Update setup.cfg
unkcpz Mar 13, 2024
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2 changes: 1 addition & 1 deletion setup.cfg
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Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ install_requires =
aiida-core~=2.2,<3
Jinja2~=3.0
aiida-quantumespresso~=4.4.0
aiidalab-widgets-base~=2.1
aiidalab-widgets-base[optimade]~=2.2.0a0
aiida-pseudo~=1.4
filelock~=3.8
importlib-resources~=5.2
Expand Down
16 changes: 7 additions & 9 deletions src/aiidalab_qe/app/structure/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@

import aiida
import ipywidgets as ipw
import traitlets
import traitlets as tl
from aiidalab_widgets_base import (
BasicCellEditor,
BasicStructureEditor,
Expand Down Expand Up @@ -37,8 +37,6 @@
("ETFA molecule", file_path / "examples" / "ETFA.xyz"),
]

OptimadeQueryWidget.title = "OPTIMADE" # monkeypatch


class StructureSelectionStep(ipw.VBox, WizardAppWidgetStep):
"""Integrated widget for the selection and edition of structure.
Expand All @@ -47,8 +45,8 @@ class StructureSelectionStep(ipw.VBox, WizardAppWidgetStep):
structure importers and the structure editors can be extended by plugins.
"""

structure = traitlets.Instance(aiida.orm.StructureData, allow_none=True)
confirmed_structure = traitlets.Instance(aiida.orm.StructureData, allow_none=True)
structure = tl.Instance(aiida.orm.StructureData, allow_none=True)
confirmed_structure = tl.Instance(aiida.orm.StructureData, allow_none=True)

def __init__(self, description=None, **kwargs):
importers = [
Expand Down Expand Up @@ -121,7 +119,7 @@ def __init__(self, description=None, **kwargs):
**kwargs,
)

@traitlets.default("state")
@tl.default("state")
def _default_state(self):
return self.State.INIT

Expand All @@ -137,7 +135,7 @@ def _update_state(self):
else:
self.state = self.State.SUCCESS

@traitlets.observe("structure")
@tl.observe("structure")
def _observe_structure(self, change):
structure = change["new"]
with self.hold_trait_notifications():
Expand All @@ -148,12 +146,12 @@ def _observe_structure(self, change):
self.structure_name_text.value = str(self.structure.get_formula())
self._update_state()

@traitlets.observe("confirmed_structure")
@tl.observe("confirmed_structure")
def _observe_confirmed_structure(self, _):
with self.hold_trait_notifications():
self._update_state()

@traitlets.observe("state")
@tl.observe("state")
def _observe_state(self, change):
with self.hold_trait_notifications():
state = change["new"]
Expand Down
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