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setting logic for size and resent hint buttons
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@AndresOrtegaGuerrero
AndresOrtegaGuerrero committed Nov 29, 2024
1 parent 6ec5f94 commit 1ea22a0
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Showing 2 changed files with 68 additions and 69 deletions.
64 changes: 57 additions & 7 deletions src/aiidalab_qe_vibroscopy/app/model.py
View file
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
import traitlets as tl


import numpy as np
from aiidalab_qe.common.mixins import HasInputStructure
from aiidalab_qe.common.panel import ConfigurationSettingsModel

Expand All @@ -26,7 +26,7 @@ class VibroConfigurationSettingsModel(ConfigurationSettingsModel, HasInputStruct
supercell_y = tl.Int(2)
supercell_z = tl.Int(2)

#Control for disable the supercell widget
# Control for disable the supercell widget

disable_x = tl.Bool(False)
disable_y = tl.Bool(False)
Expand All @@ -37,30 +37,80 @@ class VibroConfigurationSettingsModel(ConfigurationSettingsModel, HasInputStruct
default_value=[2, 2, 2],
)

def get_model_state(self):
return {
"simulation_type": self.simulation_type,
"symmetry_symprec": self.symmetry_symprec,
"supercell": self.supercell,
}

def set_model_state(self, parameters: dict):
self.simulation_type = parameters.get("simulation_type", 1)
self.symmetry_symprec = parameters.get("symmetry_symprec", 1e-5)
self.supercell = parameters.get("supercell", [2, 2, 2])
self.supercell_x, self.supercell_y, self.supercell_z = self.supercell

def reset(self):
with self.hold_trait_notifications():
self.simulation_type = 1
self.symmetry_symprec = 1e-5
self.supercell = [2, 2, 2]
self.supercell_x, self.supercell_y, self.supercell_z = self.supercell

def _get_default(self, trait):
return self._defaults.get(trait, self.traits()[trait].default_value)

def on_input_structure_change(self, _=None):

def on_input_structure_change(self, _=None):
if not self.input_structure:
self._get_default()

else:

self.disable_x, self.disable_y, self.disable_z = True, True, True
pbc = self.input_structure.pbc

if pbc == (False,False, False):
if pbc == (False, False, False):
# No periodicity; fully disable and reset supercell
self.supercell_x = self.supercell_y = self.supercell_z = 1
elif pbc == (True, False, False):
self.supercell_y = self.supercell_z = 1
self.disable_x = False
self.symmetry_symprec = 1e-3
elif pbc == (True, True, False):
self.supercell_z = 1
self.disable_x = self.disable_y = False
elif pbc == (True, True, True):
self.disable_x = self.disable_y = self.disable_z = False


self.supercell = [self.supercell_x, self.supercell_y, self.supercell_z]

def suggest_supercell(self, _=None):
"""
minimal supercell size for phonons, imposing a minimum lattice parameter of 15 A.
"""
if self.input_structure and self.input_structure.pbc != (False, False, False):
ase_structure = self.input_structure.get_ase()
suggested_3D = 15 // np.array(ase_structure.cell.cellpar()[:3]) + 1

# Update only dimensions that are not disabled
if not self.disable_x:
self.supercell_x = int(suggested_3D[0])
if not self.disable_y:
self.supercell_y = int(suggested_3D[1])
if not self.disable_z:
self.supercell_z = int(suggested_3D[2])

# Sync the updated values to the supercell list
self.supercell = [self.supercell_x, self.supercell_y, self.supercell_z]

# self._activate_estimate_supercells()
else:
return

def supercell_reset(self, _=None):
if not self.disable_x:
self.supercell_x = self._get_default("supercell_x")
if not self.disable_y:
self.supercell_y = self._get_default("supercell_x")
if not self.disable_z:
self.supercell_z = self._get_default("supercell_x")
self.supercell = [self.supercell_x, self.supercell_y, self.supercell_z]
73 changes: 11 additions & 62 deletions src/aiidalab_qe_vibroscopy/app/settings.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -131,6 +131,10 @@ def render(self):
(self._model, "simulation_type"),
(self.simulation_type, "value"),
)
self.simulation_type.observe(
self._on_change_simulation_type,
"value",
)

self.symmetry_symprec = ipw.FloatText(
max=1,
Expand Down Expand Up @@ -182,37 +186,6 @@ def render(self):
(self.supercell_z, "disabled"),
)

# self.simulation_type.observe(self._display_supercell, names="value")
# self.supercell = [2, 2, 2]

# def change_supercell(_=None):
# self.supercell = [
# self._sc_x.value,
# self._sc_y.value,
# self._sc_z.value,
# ]

# if self.input_structure:
# pbc = self.input_structure.pbc
# else:
# pbc = (True, True, True)

# for elem, periodic in zip(["x", "y", "z"], pbc):
# # periodic allows support of hints also for 2D, 1D.
# setattr(
# self,
# "_sc_" + elem,
# ipw.BoundedIntText(
# value=2 if periodic else 1,
# min=1,
# layout={"width": "40px"},
# disabled=False if periodic else True,
# ),
# )
# for elem in [self._sc_x, self._sc_y, self._sc_z]:
# elem.observe(change_supercell, names="value")
# elem.observe(self._activate_estimate_supercells, names="value")

self.supercell_selector = ipw.HBox(
children=[
ipw.HTML(
Expand All @@ -236,8 +209,9 @@ def render(self):
layout=ipw.Layout(width="100px"),
button_style="info",
)

# supercell hint (15A lattice params)
# self.supercell_hint_button.on_click(self._suggest_supercell)
self.supercell_hint_button.on_click(self._model.suggest_supercell)

# reset supercell
self.supercell_reset_button = ipw.Button(
Expand All @@ -247,7 +221,7 @@ def render(self):
button_style="warning",
)
# supercell reset reaction
# self.supercell_reset_button.on_click(self._reset_supercell)
self.supercell_reset_button.on_click(self._model.supercell_reset)

# Estimate supercell button
self.supercell_estimate_button = ipw.Button(
Expand Down Expand Up @@ -337,6 +311,10 @@ def _on_input_structure_change(self, _):
self.refresh(specific="structure")
self._model.on_input_structure_change()

def _on_change_simulation_type(self, _):
self.supercell_widget.layout.display = (
"block" if self._model.simulation_type in [1, 3] else "none"
)

# we define a block for the estimation of the supercell if we ask for hint,
# so that we call the estimator only at the end of the supercell hint generator,
Expand All @@ -363,13 +341,6 @@ def _on_input_structure_change(self, _):
# self.supercell_number_estimator.layout.display = "none"
# self.supercell_estimate_button.layout.display = "none"

# def _display_supercell(self, change):
# selected = change["new"]
# if selected in [1, 3]:
# self.supercell_widget.layout.display = "block"
# else:
# self.supercell_widget.layout.display = "none"

# def _suggest_supercell(self, _=None):
# """
# minimal supercell size for phonons, imposing a minimum lattice parameter of 15 A.
Expand Down Expand Up @@ -468,25 +439,3 @@ def _on_input_structure_change(self, _):
# self.symmetry_symprec.value = 1e-5
# self._activate_estimate_supercells()
# return

# def get_panel_value(self):
# """Return a dictionary with the input parameters for the plugin."""
# return {
# "simulation_mode": self.calc_options.value,
# "supercell_selector": self.supercell,
# "symmetry_symprec": self.symmetry_symprec.value,
# }

# def set_panel_value(self, input_dict):
# """Load a dictionary with the input parameters for the plugin."""
# self.calc_options.value = input_dict.get("simulation_mode", 1)
# self.supercell = input_dict.get("supercell_selector", [2, 2, 2])
# self.symmetry_symprec.value = input_dict.get("symmetry_symprec", 1e-5)
# self._sc_x.value, self._sc_y.value, self._sc_z.value = self.supercell

# def reset(self):
# """Reset the panel"""
# self.calc_options.value = 1
# self.supercell = [2, 2, 2]
# self.symmetry_symprec.value = 1e-5
# self._sc_x.value, self._sc_y.value, self._sc_z.value = self.supercell

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