✨ Add semicore support for PseudoDojo v0.5 PBE

Generate the JSON files indicating the semicore orbitals for PseudoDojo v0.5
PBE, including the `standard` and `stringent` protocols.

To show the efficacy of the script used to generate the JSON files, the JSONs
containing the semicores for PseudoDojo v0.4 LDA/PBE standard have also been
regenerated.

Additionally, the "stringent" versions of the PseudoDojo v0.4 PBE/LDA versions
are also generated.

To test that all pseudo potentials are truly supported, a sanity test is added
which checks that the `get_pseudo_orbitals()` function can find all pseudos for
the supported families.

dev/test_pseudos.py

@@ -0,0 +1,23 @@
+"""Test that the data provided for the pseudopotentials is complete and correct."""
+
+from aiida import load_profile, orm
+
+from aiida_wannier90_workflows.utils.pseudo import get_pseudo_orbitals
+
+load_profile()
+
+
+for family in (
+    "PseudoDojo/0.4/LDA/SR/standard/upf",
+    "PseudoDojo/0.4/LDA/SR/stringent/upf",
+    "PseudoDojo/0.4/PBE/SR/standard/upf",
+    "PseudoDojo/0.4/PBE/SR/stringent/upf",
+    "PseudoDojo/0.5/PBE/SR/standard/upf",
+    "PseudoDojo/0.5/PBE/SR/stringent/upf",
+):
+    print(f"Testing family {family}")
+    for el, pseudo in orm.load_group(family).pseudos.items():
+        try:
+            get_pseudo_orbitals({el: pseudo})
+        except ValueError as exc:
+            print(exc)

src/aiida_wannier90_workflows/utils/pseudo/__init__.py

@@ -49,11 +49,17 @@ def get_pseudo_and_cutoff(
 
 
 def get_pseudo_orbitals(pseudos: ty.Mapping[str, PseudoPotentialData]) -> dict:
-    """Get the pseudo wavefunctions contained in the pseudopotential.
+    """Get the pseudo wave functions contained in the pseudo potential.
 
     Currently only support the following pseudopotentials installed by `aiida-pseudo`:
-        1. SSSP/1.1/PBE/efficiency
-        2. SSSP/1.1/PBEsol/efficiency
+        * SSSP/1.1/PBE/efficiency
+        * SSSP/1.1/PBEsol/efficiency
+        * PseudoDojo/0.4/LDA/SR/standard/upf
+        * PseudoDojo/0.4/LDA/SR/stringent/upf
+        * PseudoDojo/0.4/PBE/SR/standard/upf
+        * PseudoDojo/0.4/PBE/SR/stringent/upf
+        * PseudoDojo/0.5/PBE/SR/standard/upf
+        * PseudoDojo/0.5/PBE/SR/stringent/upf
     """
     from .data import load_pseudo_metadata
 
@@ -63,14 +69,26 @@ def get_pseudo_orbitals(pseudos: ty.Mapping[str, PseudoPotentialData]) -> dict:
     pseudo_data.append(
         load_pseudo_metadata("semicore/PseudoDojo_0.4_PBE_SR_standard_upf.json")
     )
+    pseudo_data.append(
+        load_pseudo_metadata("semicore/PseudoDojo_0.4_PBE_SR_stringent_upf.json")
+    )
+    pseudo_data.append(
+        load_pseudo_metadata("semicore/PseudoDojo_0.5_PBE_SR_standard_upf.json")
+    )
+    pseudo_data.append(
+        load_pseudo_metadata("semicore/PseudoDojo_0.5_PBE_SR_stringent_upf.json")
+    )
     pseudo_data.append(
         load_pseudo_metadata("semicore/PseudoDojo_0.4_LDA_SR_standard_upf.json")
     )
+    pseudo_data.append(
+        load_pseudo_metadata("semicore/PseudoDojo_0.4_LDA_SR_stringent_upf.json")
+    )
 
     pseudo_orbitals = {}
     for element in pseudos:
         for data in pseudo_data:
-            if data[element]["md5"] == pseudos[element].md5:
+            if data.get(element, {}).get("md5", "") == pseudos[element].md5:
                 pseudo_orbitals[element] = data[element]
                 break
         else: