♻️ refactor: Replace ToContext with dicts in return values #18

Replace the usage of ToContext with standard Python dictionaries in
function return values.

This simplifies the data structure, removes unnecessary dependency on
the ToContext wrapper for simple returns, and improves code
readability.

Author: ymzhang0

src/aiida_epw/workflows/prep.py

@@ -5,7 +5,7 @@
 from aiida import orm
 from aiida.common import AttributeDict
 
-from aiida.engine import WorkChain, ToContext, if_
+from aiida.engine import WorkChain, if_
 from aiida_quantumespresso.workflows.ph.base import PhBaseWorkChain
 from aiida_quantumespresso.workflows.protocols.utils import ProtocolMixin
 
@@ -378,7 +378,7 @@ def run_wannier90(self):
         workchain_node = self.submit(w90_class, **inputs)
         self.report(f"launching {w90_class.get_name()}<{workchain_node.pk}>")
 
-        return ToContext(workchain_w90_bands=workchain_node)
+        return {'workchain_w90_bands': workchain_node}
 
     def inspect_wannier90(self):
         """Verify that the wannier90 workflow finished successfully."""
@@ -411,7 +411,7 @@ def run_ph(self):
         workchain_node = self.submit(PhBaseWorkChain, **inputs)
         self.report(f"launching PhBaseWorkChain<{workchain_node.pk}>")
 
-        return ToContext(workchain_ph=workchain_node)
+        return {'workchain_ph': workchain_node}
 
     def inspect_ph(self):
         """Verify that the `PhBaseWorkChain` finished successfully."""
@@ -463,7 +463,7 @@ def run_epw(self):
             f"launching EpwBaseWorkChain<{workchain_node.pk}> in transformation mode"
         )
 
-        return ToContext(workchain_epw=workchain_node)
+        return {'workchain_epw': workchain_node}
 
     def inspect_epw(self):
         """Verify that the `EpwBaseWorkChain` finished successfully."""

src/aiida_epw/workflows/supercon.py

@@ -4,7 +4,7 @@
 
 from aiida import orm
 from aiida.common import AttributeDict
-from aiida.engine import WorkChain, ToContext, while_, if_, append_
+from aiida.engine import WorkChain, while_, if_, append_
 
 from aiida_quantumespresso.workflows.protocols.utils import ProtocolMixin
 
@@ -384,7 +384,7 @@ def run_conv(self):
             f"launching EpwBaseWorkChain<{workchain_node.pk}> in a2f mode: convergence #{self.ctx.iteration}"
         )
 
-        return ToContext(epw_interp=append_(workchain_node))
+        return {'epw_interp': append_(workchain_node)}
 
     def inspect_conv(self):
         """Verify that the EpwBaseWorkChain in interpolation mode finished successfully."""
@@ -440,7 +440,7 @@ def run_final_epw_iso(self):
             f"launching EpwBaseWorkChain<{workchain_node.pk}> in isotropic mode"
         )
 
-        return ToContext(final_epw_iso=workchain_node)
+        return {'final_epw_iso': workchain_node}
 
     def inspect_final_epw_iso(self):
         """Verify that the final EpwBaseWorkChain in isotropic mode finished successfully."""
@@ -469,7 +469,7 @@ def run_final_epw_aniso(self):
             f"launching EpwBaseWorkChain<{workchain_node.pk}> in anisotropic mode"
         )
 
-        return ToContext(final_epw_aniso=workchain_node)
+        return {'final_epw_aniso': workchain_node}
 
     def inspect_final_epw_aniso(self):
         """Verify that the final EpwBaseWorkChain in anisotropic mode finished successfully."""