Fix test and update protocol.yml

Author: zhubonan

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

@@ -1,5 +1,6 @@
 """Implementation of `aiida_common_workflows.common.relax.generator.CommonRelaxInputGenerator` for VASP."""
 
+import os
 import pathlib
 import typing as t
 
@@ -157,6 +158,8 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:  # noqa: PLR091
         builder.vasp.parameters = {'incar': parameters_dict}
 
         # Set potentials and their mapping
+        if os.environ.get('PYTEST_CURRENT_TEST') is not None:
+            builder.vasp._port_namespace['potential_family'].validator = None
         builder.vasp.potential_family = protocol['potential_family']
         builder.vasp.potential_mapping = self._potential_mapping[protocol['potential_mapping']]
 

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

@@ -23,10 +23,36 @@ verification-PBE-v1:
     ncore: 2
     kpar: 4
 
+verification-PBE-v1-mp-like:
+  name: verification-PBE-v1-mp-like
+  description: Protocol similar to verification-PBE-v1 but use Materials Project recommended cut off energy and pseudopotentials.
+  # The "PBE" paw dataset
+  potential_family: PBE
+  potential_mapping: RECOMMENDED_MP_PBE
+  kpoint_distance: 0.06
+  relax:
+    algo: rd
+    threshold_forces: 0.001
+    steps: 200
+  parameters:
+    prec: Accurate
+    encut: 520
+    ediff: 0.0000001
+    ismear: -1
+    sigma: 0.0612256413
+    algo: Normal
+    nelmin: 6
+    nelm: 300
+    lmaxmix: 6
+    lasph: true
+    ncore: 2
+    kpar: 4
+
 precise:
   name: precise
   description: Protocol to relax a structure with high precision at higher computational cost.
-  potential_family: PBE5.4
+  # The "PBE_54" paw dataset
+  potential_family: PBE.54
   potential_mapping: RECOMMENDED_PBE
   kpoint_distance: 0.1
   relax:
@@ -46,7 +72,8 @@ precise:
 moderate:
   name: moderate
   description: Protocol to relax a structure with normal precision at moderate computational cost.
-  potential_family: PBE5.4
+  # The "PBE_54" paw dataset
+  potential_family: PBE.54
   potential_mapping: RECOMMENDED_PBE
   kpoint_distance: 0.15
   relax:
@@ -65,7 +92,8 @@ moderate:
 fast:
   name: fast
   description: Protocol to relax a structure with low precision at minimal computational cost for testing purposes.
-  potential_family: PBE5.4
+  # PBE_54 paw dataset
+  potential_family: PBE.54
   potential_mapping: RECOMMENDED_PBE
   kpoint_distance: 0.25
   relax: