Adding pseudofamily in stepdata and using it for builders.

src/aiida_koopmans/engine/aiida.py

@@ -151,12 +151,17 @@ def get_pseudopotential(self, library: str, element: str):
         qb.append(orm.Group, filters={'label': {'==': library}}, tag='pseudo_group')
         qb.append(UpfData, filters={'attributes.element': {'==': element}}, with_group='pseudo_group')
 
-        print(qb.all())
+        pseudo_data = None
         for pseudo in qb.all():
             with tempfile.TemporaryDirectory() as dirpath:
                 temp_file = pathlib.Path(dirpath) / (pseudo[0].attributes['element'] + '.upf')
                 with pseudo[0].open(pseudo[0].attributes['element'] + '.upf', 'rb') as handle:
                     temp_file.write_bytes(handle.read())
                 pseudo_data = read_pseudo_file(temp_file)
 
+        if not pseudo_data:
+            raise ValueError(f"Could not find pseudopotential for element {element} in library {library}")
+
+        self.step_data['pseudo_family'] = library
+
         return pseudo_data

src/aiida_koopmans/utils.py

@@ -36,25 +36,6 @@ def get_PwBaseWorkChain_from_ase(pw_calculator, step_data=None):
 
     load_profile()
 
-    """
-    We should check automatically on the accepted keywords in PwCalculation and where are. Should be possible.
-    we suppose that the calculator has an attribute called mode e.g.
-
-    pw_calculator.parameters.mode = {
-        "pw_code": "pw-7.2-ok@localhost",
-        "metadata": {
-        "options": {
-            "max_wallclock_seconds": 3600,
-            "resources": {
-                "num_machines": 1,
-                "num_mpiprocs_per_machine": 1,
-                "num_cores_per_mpiproc": 1
-            },
-            "custom_scheduler_commands": "export OMP_NUM_THREADS=1"
-        }
-    }
-    }
-    """
     aiida_inputs = step_data['configuration']
     calc_params = pw_calculator._parameters
 
@@ -81,12 +62,12 @@ def get_PwBaseWorkChain_from_ase(pw_calculator, step_data=None):
     for k in pw_keys['electrons']:
         if k in calc_params.keys() and k not in ALL_BLOCKED_KEYWORDS:
             pw_overrides["ELECTRONS"][k] = calc_params[k]
-
+    
     builder = PwBaseWorkChain.get_builder_from_protocol(
         code=aiida_inputs["pw_code"],
         structure=structure,
         overrides={
-            "pseudo_family": "PseudoDojo/0.4/LDA/SR/standard/upf", # TODO: automatic store of pseudos from koopmans folder, if not.
+            "pseudo_family": step_data["pseudo_family"], # TODO: automatic store of pseudos from koopmans folder, if not.
             "pw": {"parameters": pw_overrides},
         },
         electronic_type=ElectronicType.INSULATOR,
@@ -152,7 +133,7 @@ def get_Wannier90BandsWorkChain_builder_from_ase(w90_calculator, step_data=None)
     builder = Wannier90BandsWorkChain.get_builder_from_protocol(
             codes=codes,
             structure=nscf.inputs.pw.structure,
-            pseudo_family="PseudoDojo/0.4/LDA/SR/standard/upf",
+            pseudo_family=step_data["pseudo_family"],
             protocol="moderate",
             projection_type=WannierProjectionType.ANALYTIC,
             print_summary=False,