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Fix pre-commit
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+15
-6
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2 files changed

+15
-6
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src/aiida_common_workflows/workflows/relax/abacus/generator.py

Lines changed: 14 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -46,11 +46,20 @@ def define(cls, spec):
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"""
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super().define(spec)
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spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1'))
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spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1',
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'verification-PBE-v1-lcao-dzp', 'verification-PBE-v1-lcao-tzdp',
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'verification-PBE-v1-lcao-dzp-sg15', 'verification-PBE-v1-lcao-tzdp-sg15', 'verification-PBE-v1-lcao-apns-efficiency'
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))
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#spec.inputs['protocol'].valid_types = None
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spec.inputs['protocol'].valid_type = ChoiceType(
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(
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'fast',
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'moderate',
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'precise',
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'verification-PBE-v1',
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'verification-PBE-v1-lcao-dzp',
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'verification-PBE-v1-lcao-tzdp',
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'verification-PBE-v1-lcao-dzp-sg15',
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'verification-PBE-v1-lcao-tzdp-sg15',
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'verification-PBE-v1-lcao-apns-efficiency',
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)
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)
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# spec.inputs['protocol'].valid_types = None
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spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR))
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spec.inputs['relax_type'].valid_type = ChoiceType(tuple(RelaxType))
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spec.inputs['electronic_type'].valid_type = ChoiceType((ElectronicType.METAL, ElectronicType.INSULATOR))

src/aiida_common_workflows/workflows/relax/abacus/protocol.yml

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -177,7 +177,7 @@ verification-PBE-v1-lcao-tzdp-sg15:
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verification-PBE-v1-lcao-apns-efficiency:
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description: Main protocol for the ACWF verification study using lcao mode
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base:
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pseudo_family: apns-efficiency-v1
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pseudo_family: apns-efficiency-v1
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kpoints_distance: 0.06
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meta_parameters:
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conv_thr_per_atom: 0.1e-9

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