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Remove silent failure for periodic boundary conditions #1253

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Remove silent failure for periodic boundary conditions #1253

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f8be759
Check that PBC is a valid tuple
elinscott Apr 13, 2026
fb3d452
Make code for PBC-specific keywords more general; add warning for 0D …
elinscott Apr 14, 2026
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21 changes: 18 additions & 3 deletions src/aiida_quantumespresso/workflows/pw/base.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
"""Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."""
import warnings

from aiida import orm
from aiida.common import AttributeDict, exceptions
Expand Down Expand Up @@ -250,9 +251,23 @@ def get_builder_from_protocol(
parameters['CONTROL']['etot_conv_thr'] = natoms * meta_parameters['etot_conv_thr_per_atom']
parameters['ELECTRONS']['conv_thr'] = natoms * meta_parameters['conv_thr_per_atom']

# If the structure is 2D periodic in the x-y plane, we set assume_isolate to `2D`
if structure.pbc == (True, True, False):
parameters['SYSTEM']['assume_isolated'] = '2D'
pbc_parameter_overrides = {
(True, True, False): {'SYSTEM': {'assume_isolated': '2D'}},
}
if structure.pbc.count(True) == 3:
# 3D
pass
else:
# OD, 1D, or 2D
if structure.pbc.count(True) == 2 and structure.pbc not in pbc_parameter_overrides:
raise ValueError(
f'2D-periodic structures must be periodic in the x-y plane, got `{structure.pbc}`.'
)
warnings.warn(
f'This protocol was developed for fully periodic (i.e. 3D) systems. Use `overrides` to provide '
'any relevant keywords for handling aperiodicity, and proceed with caution.'
)
parameters = recursive_merge(parameters, pbc_parameter_overrides.get(structure.pbc, {}))

if electronic_type is ElectronicType.INSULATOR:
parameters['SYSTEM']['occupations'] = 'fixed'
Expand Down
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