Rename sirius protocol to verification-pbe-v1-sirius

aiidateam · Aug 29, 2023 · a5e6588 · a5e6588
1 parent a807603
commit a5e6588
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diff --git a/aiida_common_workflows/workflows/relax/cp2k/generator.py b/aiida_common_workflows/workflows/relax/cp2k/generator.py
@@ -160,7 +160,7 @@ def define(cls, spec):
         super().define(spec)
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-pbe-v1', 'sirius')),
+            valid_type=ChoiceType(('fast', 'moderate', 'precise', 'verification-pbe-v1', 'verification-pbe-v1-sirius')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',

diff --git a/aiida_common_workflows/workflows/relax/cp2k/protocol.yml b/aiida_common_workflows/workflows/relax/cp2k/protocol.yml
@@ -344,7 +344,7 @@ fast:
         BFGS:
           TRUST_RADIUS: "[angstrom] 0.5"
 
-verification-pbe-v1:
+verification-pbe-v1-sirius:
   description: 'Protocol to relax a structure with high precision at higher computational cost.'
   kpoints_distance: 0.06
   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:
         RMS_FORCE: "[bohr^-1*hartree] 0.00030"  #default: [bohr^-1*hartree] 0.00030
         BFGS:
           TRUST_RADIUS: "[angstrom] 0.5"
-sirius:
+verification-pbe-v1:
   description: 'Protocol to relax a structure with SIRIUS and UPF pseudopotentials'
   kpoints_distance: 0.06
   basis_pseudo: SSSP/1.2/PBE/precision