Added with additional protocols

Author: zhubonan

src/aiida_common_workflows/workflows/relax/abacus/generator.py

@@ -45,9 +45,12 @@ def define(cls, spec):
         The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
         """
         super().define(spec)
-        #spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1'))
+        spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1'))
         spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1', 
-                                                         'verification-PBE-v1-lcao-dzp', 'verification-PBE-v1-lcao-tzdp'))
+                                                         'verification-PBE-v1-lcao-dzp', 'verification-PBE-v1-lcao-tzdp',
+                                                         'verification-PBE-v1-lcao-dzp-sg15', 'verification-PBE-v1-lcao-tzdp-sg15', 'verification-PBE-v1-lcao-apns-efficiency'
+))
+        #spec.inputs['protocol'].valid_types = None
         spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR))
         spec.inputs['relax_type'].valid_type = ChoiceType(tuple(RelaxType))
         spec.inputs['electronic_type'].valid_type = ChoiceType((ElectronicType.METAL, ElectronicType.INSULATOR))

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

@@ -12,8 +12,9 @@ verification-PBE-v1:
           force_thr: 0.5e-4
           smearing_method: &smearing_method fd
           smearing_sigma: &smearing_sigma 0.0045
-          kpar: 8
+          kpar: 4
           pseudo_rcut: &pseudo_rcut 6.0
+          pseudo_mesh: &pseudo_mesh 1
   base_final_scf:
     pseudo_family: *pseudo_family
     kpoints_distance: *kpoints_distance
@@ -25,7 +26,8 @@ verification-PBE-v1:
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
           pseudo_rcut: *pseudo_rcut
-          kpar: 8
+          pseudo_mesh: *pseudo_mesh
+          kpar: 4
 
 
 verification-PBE-v1-lcao-dzp:
@@ -42,9 +44,10 @@ verification-PBE-v1-lcao-dzp:
           force_thr: 0.5e-4
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
-          kpar: 8
+          kpar: 4
           basis_type: lcao
           pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
           ks_solver: genelpa
   base_final_scf:
     pseudo_family: Dojo-NC-SR/dzp
@@ -56,12 +59,50 @@ verification-PBE-v1-lcao-dzp:
         input:
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
-          kpar: 8
+          kpar: 4
           basis_type: lcao
           pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
+          ks_solver: genelpa
+
+verification-PBE-v1-lcao-dzp-sg15:
+  description: Main protocol for the ACWF verification study using lcao mode
+  base:
+    pseudo_family: SG15_V1.0/dzp  # DZP orbital with default rcut
+    kpoints_distance: 0.06
+    meta_parameters:
+      conv_thr_per_atom: 0.1e-9
+      etot_conv_thr_per_atom: 0.5e-5
+    abacus:
+      parameters:
+        input:
+          force_thr: 0.5e-4
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
+          ks_solver: genelpa
+  base_final_scf:
+    pseudo_family: SG15_V1.0/dzp
+    kpoints_distance: *kpoints_distance
+    meta_parameters:
+      conv_thr_per_atom: *conv_thr_per_atom
+    input:
+      parameters:
+        input:
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
           ks_solver: genelpa
 
 
+
+
 verification-PBE-v1-lcao-tzdp:
   description: Main protocol for the ACWF verification study using lcao mode
   base:
@@ -76,9 +117,10 @@ verification-PBE-v1-lcao-tzdp:
           force_thr: 0.5e-4
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
-          kpar: 8
+          kpar: 4
           basis_type: lcao
           pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
           ks_solver: genelpa
   base_final_scf:
     pseudo_family: Dojo-NC-SR/tzdp
@@ -90,7 +132,79 @@ verification-PBE-v1-lcao-tzdp:
         input:
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
-          kpar: 8
+          kpar: 4
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
+          ks_solver: genelpa
+
+
+verification-PBE-v1-lcao-tzdp-sg15:
+  description: Main protocol for the ACWF verification study using lcao mode
+  base:
+    pseudo_family: SG15_V1.0/tzdp
+    kpoints_distance: 0.06
+    meta_parameters:
+      conv_thr_per_atom: 0.1e-9
+      etot_conv_thr_per_atom: 0.5e-5
+    abacus:
+      parameters:
+        input:
+          force_thr: 0.5e-4
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
+          basis_type: lcao
+          pseudo_mesh: *pseudo_mesh
+          pseudo_rcut: *pseudo_rcut
+          ks_solver: genelpa
+  base_final_scf:
+    pseudo_family: SG15_V1.0/tzdp
+    kpoints_distance: *kpoints_distance
+    meta_parameters:
+      conv_thr_per_atom: *conv_thr_per_atom
+    input:
+      parameters:
+        input:
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
+          ks_solver: genelpa
+
+verification-PBE-v1-lcao-apns-efficiency:
+  description: Main protocol for the ACWF verification study using lcao mode
+  base:
+    pseudo_family: apns-efficiency-v1 
+    kpoints_distance: 0.06
+    meta_parameters:
+      conv_thr_per_atom: 0.1e-9
+      etot_conv_thr_per_atom: 0.5e-5
+    abacus:
+      parameters:
+        input:
+          force_thr: 0.5e-4
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
+          ks_solver: genelpa
+  base_final_scf:
+    pseudo_family: apns-efficiency-v1
+    kpoints_distance: *kpoints_distance
+    meta_parameters:
+      conv_thr_per_atom: *conv_thr_per_atom
+    input:
+      parameters:
+        input:
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 4
           basis_type: lcao
           pseudo_rcut: *pseudo_rcut
+          pseudo_mesh: *pseudo_mesh
           ks_solver: genelpa