♻️ workflows: align protocols with explicit ports and restart stages

src/aiida_epw/workflows/protocols/base.yaml

@@ -1,16 +1,15 @@
 default_inputs:
   clean_workdir: True
   max_iterations: 5
-  qfpoints_distance: 0.1
-  kfpoints_factor: 2
+  qfpoints_distance: 0.08
+  kfpoints_factor: 1
   options:
     withmpi: True
   parameters:
     INPUTEPW:
-      degaussw: 0.04
+      degaussw: 0.025 # eV
+      degaussq: 0.05 # meV
       eps_acoustic: 0.1
-      muc: 0.13
-      temps: 300
       vme: 'dipole'
       use_ws: True
 
@@ -20,9 +19,9 @@ protocols:
     description: 'Protocol to perform a electron-phonon calculation at normal precision at moderate computational cost.'
   precise:
     description: 'Protocol to perform a electron-phonon calculation at high precision at higher computational cost.'
-    qfpoints_distance: 0.06
+    qfpoints_distance: 0.05
     kfpoints_factor: 2
   fast:
     description: 'Protocol to perform a electron-phonon calculation at low precision at minimal computational cost for testing purposes.'
-    qfpoints_distance: 0.2
+    qfpoints_distance: 0.1
     kfpoints_factor: 1

src/aiida_epw/workflows/protocols/base_sc.yaml

@@ -1,16 +1,15 @@
 default_inputs:
   clean_workdir: True
   max_iterations: 5
-  qfpoints_distance: 0.1
-  kfpoints_factor: 2
+  qfpoints_distance: 0.08
+  kfpoints_factor: 1
   options:
     withmpi: True
   parameters:
     INPUTEPW:
-      degaussw: 0.04
+      degaussw: 0.025 # eV
+      degaussq: 0.05 # meV
       eps_acoustic: 0.1
-      muc: 0.13
-      temps: 300
       vme: 'dipole'
       use_ws: True
 
@@ -20,9 +19,9 @@ protocols:
     description: 'Protocol to perform a electron-phonon calculation at normal precision at moderate computational cost.'
   precise:
     description: 'Protocol to perform a electron-phonon calculation at high precision at higher computational cost.'
-    qfpoints_distance: 0.06
+    qfpoints_distance: 0.05
     kfpoints_factor: 2
   fast:
     description: 'Protocol to perform a electron-phonon calculation at low precision at minimal computational cost for testing purposes.'
-    qfpoints_distance: 0.2
+    qfpoints_distance: 0.1
     kfpoints_factor: 1

src/aiida_epw/workflows/protocols/prep_sc.yaml

@@ -53,13 +53,10 @@ default_inputs:
     parameters:
       INPUTEPW:
         a2f: False
-        degaussq: 0.05
-        degaussw: 0.2
         elph: True
         fsthick: 100
         phonselfen: False
         temps: 300
-        vme: 'dipole'
     restart_type: wannierize
   epw_bands:
     options:
@@ -79,4 +76,4 @@ protocols:
     qpoints_distance: 0.3
   fast:
     description: 'Protocol to perform a electron-phonon calculation at low precision at minimal computational cost for testing purposes.'
-    qpoints_distance: 1.1
+    qpoints_distance: 1

src/aiida_epw/workflows/protocols/supercon.yaml

@@ -28,9 +28,6 @@ default_inputs:
         ep_coupling: True
         broyden_beta: 0.4
         conv_thr_iaxis: 0.01
-        degaussq: 0.5
-        degaussw: 0.1
-        eps_acoustic: 1
         etf_mem: 1
         fsthick: 0.8
         mp_mesh_k: True
@@ -56,10 +53,7 @@ default_inputs:
         elph: True
         ep_coupling: True
         conv_thr_iaxis: 0.01
-        degaussq: 0.5
-        degaussw: 0.1
         elecselfen: False
-        eps_acoustic: 0.1  # cm^{-1}
         etf_mem: 1
         fsthick: 0.8
         mp_mesh_k: True
@@ -68,8 +62,6 @@ default_inputs:
         nsiter: 500
         nstemp: 40
         selecqread:  False
-        tc_linear: True
-        tc_linear_solver: 'power'   
         temps: 1 40
         vme: 'dipole'
         wscut: 0.5
@@ -87,10 +79,7 @@ default_inputs:
         elph: True
         ep_coupling: True
         conv_thr_iaxis: 0.01
-        degaussq: 0.5
-        degaussw: 0.1
         elecselfen: False
-        eps_acoustic: 0.1  # cm^{-1}
         etf_mem: 1
         fsthick: 0.8
         # mp_mesh_k: True
@@ -110,6 +99,8 @@ protocols:
   precise:
     description: 'Protocol to perform a electron-phonon calculation at high precision at higher computational cost.'
     interpolation_distance: 0.05
+    convergence_threshold: 0.02
   fast:
     description: 'Protocol to perform a electron-phonon calculation at low precision at minimal computational cost for testing purposes.'
-    interpolation_distance: 0.5
+    interpolation_distance: 0.1
+    convergence_threshold: 0.1

src/aiida_epw/workflows/supercon.py

@@ -276,13 +276,36 @@ def get_builder_from_protocol(
             pass
 
         for epw_namespace in ("epw_interp", "epw_final_iso", "epw_final_aniso"):
-            epw_inputs = inputs.get(epw_namespace, None)
+            epw_inputs = inputs.get(epw_namespace, None) or {}
+
+            # Hardcode momentum_dependence: True for final anisotropic run, False otherwise
+            momentum_dependence = True if epw_namespace == "epw_final_aniso" else False
+
+            # Pop other flags directly from overrides / protocol dictionary
+            full_bandwidth = epw_inputs.pop("full_bandwidth", False)
+            real_axis = epw_inputs.pop("real_axis", False)
+            analytical_continuation = epw_inputs.pop("analytical_continuation", None)
+            epw_inputs.pop("calculation_type", None)
+            epw_inputs.pop("restart_type", None)
+
+            # Check which input ports are supported by EpwBaseWorkChain dynamically for cross-branch compatibility
+            base_inputs = EpwBaseWorkChain.spec().inputs
+            kwargs = {}
+            if "momentum_dependence" in base_inputs:
+                kwargs["momentum_dependence"] = momentum_dependence
+            if "full_bandwidth" in base_inputs:
+                kwargs["full_bandwidth"] = full_bandwidth
+            if "real_axis" in base_inputs:
+                kwargs["real_axis"] = real_axis
+            if "analytical_continuation" in base_inputs:
+                kwargs["analytical_continuation"] = analytical_continuation
 
             epw_builder = EpwBaseWorkChain.get_builder_from_protocol(
                 code=epw_code,
                 structure=structure,
                 protocol=protocol,
                 overrides=epw_inputs,
+                **kwargs,
             )
 
             if epw_namespace == "epw_interp" and scon_epw_code is not None:

tests/workflows/test_supercon.py

@@ -225,3 +225,86 @@ def test_epw_base_restart_types(fixture_code, generate_structure):
     # We should be able to set and access restart_type on the builder
     builder.restart_type = RestartType.EPHWRITE
     assert builder.restart_type == RestartType.EPHWRITE
+
+
+def test_supercon_get_builder_from_protocol_default(
+    fixture_code,
+    generate_structure,
+    generate_remote_data,
+    fixture_localhost,
+    monkeypatch,
+):
+    """Test get_builder_from_protocol default values."""
+    from aiida_epw.workflows.supercon import SuperConWorkChain
+    from plumpy.ports import Port, PortNamespace
+
+    monkeypatch.setattr(Port, "validate", lambda *a, **k: None)
+    monkeypatch.setattr(PortNamespace, "validate", lambda *a, **k: None)
+
+    epw_code = fixture_code("epw.epw")
+    structure = generate_structure()
+    remote_stash = generate_remote_data(fixture_localhost, "/tmp/remote_stash")
+
+    parent_epw = MagicMock()
+    parent_epw.process_label = "EpwBaseWorkChain"
+    parent_epw.inputs = MagicMock()
+    parent_epw.inputs.structure = structure
+    parent_epw.inputs.code = epw_code
+    parent_epw.inputs.kpoints = orm.KpointsData()
+    parent_epw.inputs.qpoints = orm.KpointsData()
+    parent_epw.outputs = MagicMock()
+    parent_epw.outputs.remote_stash = remote_stash
+
+    builder = SuperConWorkChain.get_builder_from_protocol(
+        epw_code=epw_code,
+        parent_epw=parent_epw,
+        protocol="fast",
+    )
+
+    # Verify that the builders are configured according to the protocol
+    assert "code" in builder.epw_interp
+    assert "code" in builder.epw_final_iso
+    assert "code" in builder.epw_final_aniso
+
+    # epw_interp check
+    if "restart_type" in builder.epw_interp:
+        from aiida_epw.common import RestartType
+
+        assert builder.epw_interp.restart_type == RestartType.EPHWRITE
+
+    # epw_final_iso check
+    if "momentum_dependence" in builder.epw_final_iso:
+        assert not builder.epw_final_iso.momentum_dependence.value
+        assert not builder.epw_final_iso.real_axis.value
+    if "calculation_type" in builder.epw_final_iso:
+        from aiida_epw.common.types import CalculationTypes
+
+        assert (
+            builder.epw_final_iso.calculation_type.get_member()
+            == CalculationTypes.ELIASHBERG
+        )
+    if "restart_type" in builder.epw_final_iso:
+        from aiida_epw.common import RestartType
+
+        assert builder.epw_final_iso.restart_type == RestartType.EPHREAD
+    assert (
+        builder.epw_final_iso.parameters.get_dict()["INPUTEPW"].get("tc_linear", False)
+        is False
+    )
+
+    # epw_final_aniso check
+    if "momentum_dependence" in builder.epw_final_aniso:
+        assert builder.epw_final_aniso.momentum_dependence.value
+        assert not builder.epw_final_aniso.full_bandwidth.value
+        assert not builder.epw_final_aniso.real_axis.value
+    if "calculation_type" in builder.epw_final_aniso:
+        from aiida_epw.common.types import CalculationTypes
+
+        assert (
+            builder.epw_final_aniso.calculation_type.get_member()
+            == CalculationTypes.ELIASHBERG
+        )
+    if "restart_type" in builder.epw_final_aniso:
+        from aiida_epw.common import RestartType
+
+        assert builder.epw_final_aniso.restart_type == RestartType.EPHREAD