♻️ refine the RestartType control

src/aiida_epw/common/types.py

@@ -4,9 +4,43 @@
 class RestartType(enum.Enum):
     """Enumeration of EPW run/restart modes."""
 
-    NONE = "none"
+    FROM_SCRATCH = "from_scratch"
+    FROM_EPB = "from_epb"
+    FROM_EPMATWP = "from_epmatwp"
     EPHWRITE = "ephwrite"
-    EPHREAD = "ephread"
-    EPHWRITE_RESTART = "ephwrite_restart"
-    EPHREAD_RESTART = "ephread_restart"
-    EPWREAD = "epwread"
+    FROM_EPH = "from_eph"
+
+
+RESTART_TYPE_DEFAULTS = {
+    RestartType.FROM_SCRATCH: {
+        "epwread": False,
+        "epwwrite": True,
+        "epbwrite": True,
+        "epbread": False,
+    },
+    RestartType.FROM_EPB: {
+        "epbread": True,
+        "epbwrite": False,
+        "epwread": False,
+        "epwwrite": True,
+    },
+    RestartType.FROM_EPMATWP: {
+        "epwread": True,
+        "epwwrite": False,
+        "epbwrite": False,
+        "epbread": False,
+    },
+    RestartType.EPHWRITE: {
+        "epwread": True,
+        "ep_coupling": True,
+        "elph": True,
+        "ephwrite": True,
+    },
+    RestartType.FROM_EPH: {
+        "epwread": True,
+        "ep_coupling": False,
+        "elph": False,
+        "ephwrite": False,
+        "restart": False,
+    },
+}

src/aiida_epw/parsers/epw.py

@@ -89,7 +89,7 @@ def parse(self, **kwargs):
         parsed_data.update(parsed_epw)
 
         elbands_contents = self.get_retrieved_content(
-            EpwCalculation._output_elbands_file
+            EpwCalculation._OUTPUT_ELBANDS_FILE
         )
         if elbands_contents is not None:
             self.out(
@@ -100,7 +100,7 @@ def parse(self, **kwargs):
             )
 
         phbands_contents = self.get_retrieved_content(
-            EpwCalculation._output_phbands_file
+            EpwCalculation._OUTPUT_PHBANDS_FILE
         )
         if phbands_contents is not None:
             self.out(

src/aiida_epw/workflows/base.py

@@ -518,9 +518,7 @@ def handle_cannot_bracket_ef(self, calculation):
             restart_type_node.get_member() if restart_type_node is not None else None
         )
         next_restart_type = {
-            "NONE": "EPWREAD",
-            "EPHWRITE": "EPHREAD",
-            "EPHWRITE_RESTART": "EPHREAD",
+            "FROM_SCRATCH": "FROM_EPB",
         }.get(getattr(restart_type, "name", None))
         if next_restart_type is not None:
             self.ctx.inputs.restart_type = restart_type.__class__[next_restart_type]
@@ -645,12 +643,9 @@ def handle_pade_approximants(self, calculation):
                 True, self.exit_codes.ERROR_KNOWN_UNRECOVERABLE_FAILURE
             )
 
-        try:
-            from aiida_epw.common.types import RestartType
+        from aiida_epw.common.types import RestartType
 
-            self.ctx.inputs.restart_type = RestartType.EPHREAD
-        except ImportError:
-            parameters.setdefault("INPUTEPW", {})["epwread"] = True
+        self.ctx.inputs.restart_type = RestartType.FROM_EPH
         self.ctx.inputs.parameters = orm.Dict(parameters)
         self.ctx.inputs.parent_folder_epw = calculation.outputs.remote_folder
 

src/aiida_epw/workflows/mobility.py

@@ -5,7 +5,6 @@
 
 from aiida_quantumespresso.workflows.protocols.utils import ProtocolMixin
 
-from aiida_epw.calculations.epw import serialize_restart_type
 from aiida_epw.tools.band_analysis import extract_band_edges_from_epw_prep
 from aiida_epw.workflows.base import EpwBaseWorkChain
 
@@ -448,7 +447,6 @@ def run_conv(self):
             "code": self.inputs.epw_mobility.code,
             "structure": self.inputs.structure,
             "parent_folder_epw": self.inputs.parent_folder_epw,
-            "restart_type": serialize_restart_type("ephread_restart"),
             "qfpoints_distance": self.ctx.interpolation_list.pop(0),
             "kfpoints_factor": self.inputs.kfpoints_factor,
             "parameters": orm.Dict(parameters),

src/aiida_epw/workflows/prep.py

@@ -1193,7 +1193,7 @@ def run_epw(self):
 
         from aiida_epw.common.types import RestartType
 
-        inputs.restart_type = RestartType.NONE
+        inputs.restart_type = RestartType.FROM_SCRATCH
 
         workchain_node = self.submit(EpwBaseWorkChain, **inputs)
         self.report(
@@ -1274,7 +1274,7 @@ def run_epw_bands(self):
 
         from aiida_epw.common.types import RestartType
 
-        inputs.restart_type = RestartType.EPWREAD
+        inputs.restart_type = RestartType.FROM_EPMATWP
 
         workchain_node = self.submit(EpwBaseWorkChain, **inputs)
         self.report(

src/aiida_epw/workflows/protocols/prep.yaml

@@ -61,7 +61,7 @@ default_inputs:
         temps: 300
         vme: 'dipole'
         wannierize: False
-    restart_type: wannierize
+    restart_type: from_scratch
   epw_bands:
     options:
       resources:
@@ -70,7 +70,7 @@ default_inputs:
     parameters:
       INPUTEPW:
         band_plot: True
-    restart_type: epwread
+    restart_type: from_epmatwp
 default_protocol: moderate
 protocols:
   moderate:

src/aiida_epw/workflows/protocols/prep_sc.yaml

@@ -57,7 +57,7 @@ default_inputs:
         fsthick: 100
         phonselfen: False
         temps: 300
-    restart_type: wannierize
+    restart_type: from_scratch
   epw_bands:
     options:
       resources:
@@ -66,7 +66,7 @@ default_inputs:
     parameters:
       INPUTEPW:
         band_plot: True
-    restart_type: epwread
+    restart_type: from_epmatwp
 default_protocol: moderate
 protocols:
   moderate:

src/aiida_epw/workflows/protocols/supercon.yaml

@@ -18,7 +18,6 @@ default_inputs:
         num_machines: 1
       max_wallclock_seconds: 43200  # Twelve hours
       withmpi: True
-    restart_type: ephwrite
     momentum_dependence: False
     analytical_continuation: pade
     parameters:
@@ -46,12 +45,11 @@ default_inputs:
         num_machines: 1
       max_wallclock_seconds: 43200  # Twelve hours
       withmpi: True
-    restart_type: ephread
     parameters:
       INPUTEPW:
         eliashberg: True
-        elph: True
-        ep_coupling: True
+        elph: False
+        ep_coupling: False
         conv_thr_iaxis: 0.01
         elecselfen: False
         etf_mem: 1
@@ -60,9 +58,7 @@ default_inputs:
         muc: 0.13
         nqstep: 500
         nsiter: 500
-        nstemp: 40
         selecqread:  False
-        temps: 1 40
         vme: 'dipole'
         wscut: 0.5
         wannierize: False
@@ -72,12 +68,11 @@ default_inputs:
         num_machines: 1
       max_wallclock_seconds: 43200  # Twelve hours
       withmpi: True
-    restart_type: ephread
     parameters:
       INPUTEPW:
         eliashberg: True
-        elph: True
-        ep_coupling: True
+        elph: False
+        ep_coupling: False
         conv_thr_iaxis: 0.01
         elecselfen: False
         etf_mem: 1
@@ -86,9 +81,7 @@ default_inputs:
         muc: 0.13
         nqstep: 500
         nsiter: 500
-        nstemp: 20
         selecqread:  False
-        temps: 5 43
         vme: 'dipole'
         wscut: 0.5
         wannierize: False

src/aiida_epw/workflows/supercon.py

@@ -121,7 +121,6 @@ def define(cls, spec):
                 "parent_folder_chk",
                 "qfpoints",
                 "kfpoints",
-                "restart_type",
             ),
             namespace_options={
                 "help": (
@@ -140,7 +139,6 @@ def define(cls, spec):
                 "parent_folder_chk",
                 "qfpoints_distance",
                 "kfpoints_factor",
-                "restart_type",
             ),
             namespace_options={
                 "help": (
@@ -159,7 +157,6 @@ def define(cls, spec):
                 "parent_folder_chk",
                 "qfpoints_distance",
                 "kfpoints_factor",
-                "restart_type",
             ),
             namespace_options={
                 "help": (
@@ -286,7 +283,11 @@ def get_builder_from_protocol(
             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)
+            restart_type = epw_inputs.pop("restart_type", None)
+            if restart_type is None:
+                restart_type = (
+                    "ephwrite" if epw_namespace == "epw_interp" else "from_eph"
+                )
 
             # Check which input ports are supported by EpwBaseWorkChain dynamically for cross-branch compatibility
             base_inputs = EpwBaseWorkChain.spec().inputs
@@ -308,6 +309,9 @@ def get_builder_from_protocol(
                 **kwargs,
             )
 
+            if "restart_type" in base_inputs:
+                epw_builder.restart_type = serialize_restart_type(restart_type)
+
             if epw_namespace == "epw_interp" and scon_epw_code is not None:
                 epw_builder.code = scon_epw_code
             else:
@@ -402,7 +406,8 @@ def run_conv(self):
         inputs.kfpoints_factor = self.inputs.epw_interp.kfpoints_factor
         inputs.qfpoints_distance = self.ctx.interpolation_list.pop()
 
-        inputs.restart_type = serialize_restart_type("ephwrite")
+        if "restart_type" not in inputs:
+            inputs.restart_type = serialize_restart_type("ephwrite")
 
         if self.ctx.degaussq:
             parameters = inputs.parameters.get_dict()
@@ -469,7 +474,8 @@ def run_final_epw_iso(self):
         inputs.kfpoints = parent_folder_epw.creator.inputs.kfpoints
         inputs.qfpoints = parent_folder_epw.creator.inputs.qfpoints
 
-        inputs.restart_type = serialize_restart_type("ephread")
+        if "restart_type" not in inputs:
+            inputs.restart_type = serialize_restart_type("from_eph")
 
         if self.ctx.degaussq:
             parameters = inputs.parameters.get_dict()
@@ -507,7 +513,8 @@ def run_final_epw_aniso(self):
         inputs.kfpoints = parent_folder_epw.creator.inputs.kfpoints
         inputs.qfpoints = parent_folder_epw.creator.inputs.qfpoints
 
-        inputs.restart_type = serialize_restart_type("ephread")
+        if "restart_type" not in inputs:
+            inputs.restart_type = serialize_restart_type("from_eph")
 
         inputs.metadata.call_link_label = "epw_final_aniso"
         workchain_node = self.submit(EpwBaseWorkChain, **inputs)