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Display custom NSCF kpoint distance #1345

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Merged
AndresOrtegaGuerrero merged 4 commits into from
Jul 18, 2025
Merged

Display custom NSCF kpoint distance #1345

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9168508
wrong variable name fix
AndresOrtegaGuerrero Jul 18, 2025
c86af08
Using correct key from the parameters
AndresOrtegaGuerrero Jul 18, 2025
2166f91
relabel variable names
AndresOrtegaGuerrero Jul 18, 2025
ddd5768
Change method name to nscf convention
AndresOrtegaGuerrero Jul 18, 2025
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20 changes: 10 additions & 10 deletions src/aiidalab_qe/plugins/pdos/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ class PdosConfigurationSettingsModel(ConfigurationSettingsModel, HasInputStructu

protocol = tl.Unicode(allow_none=True)

kpoints_distance = tl.Float(0.1)
nscf_kpoints_distance = tl.Float(0.1)
mesh_grid = tl.Unicode("")
use_pdos_degauss = tl.Bool(False)
pdos_degauss = tl.Float(0.005)
Expand All @@ -36,7 +36,7 @@ def update(self, specific=""):

def get_model_state(self):
return {
"nscf_kpoints_distance": self.kpoints_distance,
"nscf_kpoints_distance": self.nscf_kpoints_distance,
"use_pdos_degauss": self.use_pdos_degauss,
"pdos_degauss": self.pdos_degauss,
"energy_grid_step": self.energy_grid_step,
Expand All @@ -45,15 +45,15 @@ def get_model_state(self):
def set_model_state(self, parameters: dict):
self.nscf_kpoints_distance = parameters.get(
"nscf_kpoints_distance",
self.traits()["kpoints_distance"].default_value,
self.traits()["nscf_kpoints_distance"].default_value,
)
self.use_pdos_degauss = parameters.get("use_pdos_degauss", False)
self.pdos_degauss = parameters.get("pdos_degauss", 0.005)
self.energy_grid_step = parameters.get("energy_grid_step", 0.01)

def reset(self):
with self.hold_trait_notifications():
self.kpoints_distance = self._get_default("kpoints_distance")
self.nscf_kpoints_distance = self._get_default("nscf_kpoints_distance")
self.use_pdos_degauss = self._get_default("use_pdos_degauss")
self.pdos_degauss = self._get_default("pdos_degauss")
self.energy_grid_step = self._get_default("energy_grid_step")
Expand All @@ -64,10 +64,10 @@ def _get_default(self, trait):
def _update_kpoints_mesh(self, _=None):
if not self.has_structure:
mesh_grid = ""
elif self.kpoints_distance > 0:
elif self.nscf_kpoints_distance > 0:
mesh = create_kpoints_from_distance.process_class._func(
self.input_structure,
orm.Float(self.kpoints_distance),
orm.Float(self.nscf_kpoints_distance),
orm.Bool(False),
)
mesh_grid = f"Mesh {mesh.get_kpoints_mesh()[0]!s}"
Expand All @@ -78,9 +78,9 @@ def _update_kpoints_mesh(self, _=None):

def _update_kpoints_distance(self, parameters):
if self.has_pbc:
kpoints_distance = parameters["nscf"]["kpoints_distance"]
nscf_kpoints_distance = parameters["nscf"]["kpoints_distance"]
else:
kpoints_distance = 100.0
nscf_kpoints_distance = 100.0
self.use_pdos_degauss = True
self._defaults["kpoints_distance"] = kpoints_distance
self.kpoints_distance = self._defaults["kpoints_distance"]
self._defaults["nscf_kpoints_distance"] = nscf_kpoints_distance
self.nscf_kpoints_distance = self._defaults["nscf_kpoints_distance"]
8 changes: 4 additions & 4 deletions src/aiidalab_qe/plugins/pdos/setting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -25,8 +25,8 @@ def __init__(self, model: PdosConfigurationSettingsModel, **kwargs):
"protocol",
)
self._model.observe(
self._on_kpoints_distance_change,
"kpoints_distance",
self._on_nscf_kpoints_distance_change,
"nscf_kpoints_distance",
)

def render(self):
Expand All @@ -40,7 +40,7 @@ def render(self):
style={"description_width": "initial"},
)
ipw.link(
(self._model, "kpoints_distance"),
(self._model, "nscf_kpoints_distance"),
(self.nscf_kpoints_distance, "value"),
)
ipw.dlink(
Expand Down Expand Up @@ -147,5 +147,5 @@ def _on_input_structure_change(self, _):
def _on_protocol_change(self, _):
self.refresh(specific="protocol")

def _on_kpoints_distance_change(self, _):
def _on_nscf_kpoints_distance_change(self, _):
self.refresh(specific="mesh")
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