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Electron MaxStep Widget (aiidalab#800)
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* Electron MaxStep Widget
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AndresOrtegaGuerrero authored Sep 24, 2024
1 parent 95e8f4b commit 6c7d6b6
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Showing 4 changed files with 43 additions and 0 deletions.
35 changes: 35 additions & 0 deletions src/aiidalab_qe/app/configuration/advanced.py
Original file line number Diff line number Diff line change
Expand Up @@ -209,6 +209,10 @@ def __init__(self, default_protocol=None, **kwargs):
(self.etot_conv_thr, "disabled"),
lambda override: not override,
)

# Max electron SCF steps widget
self._create_electron_maxstep_widgets()

# Spin-Orbit calculation
self.spin_orbit = ipw.ToggleButtons(
options=[
Expand Down Expand Up @@ -260,6 +264,8 @@ def __init__(self, default_protocol=None, **kwargs):
[self.forc_conv_thr, self.etot_conv_thr, self.scf_conv_thr],
layout=ipw.Layout(height="50px", justify_content="flex-start"),
),
# Max electron SCF steps widget
self.electron_maxstep,
# smearing setting widget
self.smearing,
# Kpoints setting widget
Expand All @@ -279,6 +285,22 @@ def __init__(self, default_protocol=None, **kwargs):
# Default settings to trigger the callback
self.reset()

def _create_electron_maxstep_widgets(self):
self.electron_maxstep = ipw.BoundedIntText(
min=20,
max=1000,
step=1,
value=80,
description="Max. electron steps:",
style={"description_width": "initial"},
)
ipw.dlink(
(self.override, "value"),
(self.electron_maxstep, "disabled"),
lambda override: not override,
)
self.electron_maxstep.observe(self._callback_value_set, "value")

def set_value_and_step(self, attribute, value):
"""
Sets the value and adjusts the step based on the order of magnitude of the value.
Expand Down Expand Up @@ -459,6 +481,11 @@ def get_panel_value(self):
self.etot_conv_thr.value
)

# Max electron SCF steps
parameters["pw"]["parameters"]["ELECTRONS"]["electron_maxstep"] = (
self.electron_maxstep.value
)

# Spin-Orbit calculation
if self.spin_orbit.value == "soc":
parameters["pw"]["parameters"]["SYSTEM"]["lspinorb"] = True
Expand Down Expand Up @@ -542,6 +569,14 @@ def set_panel_value(self, parameters):
.get("conv_thr", 0.0)
)

# Max electron SCF steps
self.electron_maxstep.value = (
parameters.get("pw", {})
.get("parameters", {})
.get("ELECTRONS", {})
.get("electron_maxstep", 80)
)

# Logic to set the magnetization
if parameters.get("initial_magnetic_moments"):
self.magnetization._set_magnetization_values(
Expand Down
2 changes: 2 additions & 0 deletions tests/conftest.py
Original file line number Diff line number Diff line change
Expand Up @@ -357,6 +357,7 @@ def _submit_app_generator(
tot_charge=0.0,
vdw_corr="none",
initial_magnetic_moments=0.0,
electron_maxstep=80,
):
configure_step = app.configure_step
# Settings
Expand All @@ -379,6 +380,7 @@ def _submit_app_generator(
configure_step.advanced_settings.magnetization._set_magnetization_values(
initial_magnetic_moments
)
configure_step.advanced_settings.electron_maxstep.value = electron_maxstep
# mimic the behavior of the smearing widget set up
configure_step.advanced_settings.smearing.smearing.value = smearing
configure_step.advanced_settings.smearing.degauss.value = degauss
Expand Down
5 changes: 5 additions & 0 deletions tests/test_submit_qe_workchain.py
Original file line number Diff line number Diff line change
Expand Up @@ -58,6 +58,9 @@ def test_create_builder_advanced_settings(
-collinear
-tot_charge
-initial_magnetic_moments
-vdw_corr
-electron_maxstep
-properties: bands, pdos
"""

app = submit_app_generator(
Expand All @@ -66,6 +69,7 @@ def test_create_builder_advanced_settings(
tot_charge=1.0,
vdw_corr="dft-d3bj",
initial_magnetic_moments=0.1,
electron_maxstep=100,
properties=["bands", "pdos"],
)
submit_step = app.submit_step
Expand All @@ -85,6 +89,7 @@ def test_create_builder_advanced_settings(
assert parameters["pw"]["parameters"]["SYSTEM"]["tot_charge"] == 1.0
assert parameters["pw"]["parameters"]["SYSTEM"]["vdw_corr"] == "dft-d3"
assert parameters["pw"]["parameters"]["SYSTEM"]["dftd3_version"] == 4
assert parameters["pw"]["parameters"]["ELECTRONS"]["electron_maxstep"] == 100

# test initial_magnetic_moments set 'starting_magnetization' in pw.in
assert (
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@ advanced:
forc_conv_thr: 0.0001
ELECTRONS:
conv_thr: 4.0e-10
electron_maxstep: 80
SYSTEM:
degauss: 0.015
ecutrho: 240.0
Expand Down

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