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Rename sirius protocol to verification-pbe-v1-sirius
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aiida_common_workflows/workflows/relax/cp2k/generator.py

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@@ -160,7 +160,7 @@ def define(cls, spec):
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super().define(spec)
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spec.input(
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'protocol',
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valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-pbe-v1', 'sirius')),
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valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-pbe-v1', 'verification-pbe-v1-sirius')),
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default='moderate',
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help='The protocol to use for the automated input generation. This value indicates the level of precision '
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'of the results and computational cost that the input parameters will be selected for.',

aiida_common_workflows/workflows/relax/cp2k/protocol.yml

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@@ -344,7 +344,7 @@ fast:
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BFGS:
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TRUST_RADIUS: "[angstrom] 0.5"
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verification-pbe-v1:
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verification-pbe-v1-sirius:
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description: 'Protocol to relax a structure with high precision at higher computational cost.'
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kpoints_distance: 0.06
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cell_ref_scale_factor: 1.2766 #=1.2/0.94, assumption: ref.workchain starts at lowest scale of 0.94 for EOS
@@ -467,7 +467,7 @@ verification-pbe-v1:
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RMS_FORCE: "[bohr^-1*hartree] 0.00030" #default: [bohr^-1*hartree] 0.00030
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BFGS:
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TRUST_RADIUS: "[angstrom] 0.5"
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sirius:
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verification-pbe-v1:
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description: 'Protocol to relax a structure with SIRIUS and UPF pseudopotentials'
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kpoints_distance: 0.06
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basis_pseudo: SSSP/1.2/PBE/precision

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