✨ add a function to automatically set up temperature ranges

src/aiida_epw/tools/workchain.py

@@ -342,3 +342,23 @@ def get_default_target_basepath(computer):
     else:
         raise ValueError(f"Unsupported transport type: {computer.transport_type}")
     return target_basepath
+
+
+def set_auto_temps(
+    parameters, allen_dynes_tc, lower_bound=0.5, upper_bound=2.0, nstemp=10
+):
+    """Automatically set EPW calculation temps parameter from Allen-Dynes critical temperature of a previous calculation.
+
+    If `temps` is not specified or is None in inputs.parameters['INPUTEPW'],
+    it sets `nstemp` to 10 and `temps` to be a range between 0.5 * Tc and 2.0 * Tc.
+    """
+    inputepw = parameters.setdefault("INPUTEPW", {})
+
+    if "temps" not in inputepw or inputepw.get("temps") is None:
+        tmin = lower_bound * allen_dynes_tc
+        tmax = upper_bound * allen_dynes_tc
+
+        inputepw["nstemp"] = nstemp
+        inputepw["temps"] = f"{tmin:.4f} {tmax:.4f}"
+
+    return parameters

src/aiida_epw/workflows/supercon.py

@@ -11,6 +11,7 @@
 from aiida_epw.calculations.epw import serialize_restart_type
 from aiida_epw.workflows.base import EpwBaseWorkChain
 from aiida_epw.data import A2fData
+from aiida_epw.tools.workchain import set_auto_temps
 
 from aiida.engine import calcfunction
 
@@ -462,6 +463,10 @@ def run_final_epw_iso(self):
         inputs = AttributeDict(
             self.exposed_inputs(EpwBaseWorkChain, namespace="epw_final_iso")
         )
+        allen_dynes_tc = self.ctx.epw_interp[-1].outputs.output_parameters[
+            "Allen_Dynes_Tc"
+        ]
+        new_parameters = set_auto_temps(inputs.parameters.get_dict(), allen_dynes_tc)
 
         inputs.structure = self.inputs.structure
         parent_folder_epw = self.ctx.epw_interp[-1].outputs.remote_folder
@@ -472,9 +477,9 @@ def run_final_epw_iso(self):
         inputs.restart_type = serialize_restart_type("ephread")
 
         if self.ctx.degaussq:
-            parameters = inputs.parameters.get_dict()
-            parameters["INPUTEPW"]["degaussq"] = self.ctx.degaussq
-            inputs.parameters = orm.Dict(parameters)
+            new_parameters["INPUTEPW"]["degaussq"] = self.ctx.degaussq
+
+        inputs.parameters = orm.Dict(new_parameters)
 
         inputs.metadata.call_link_label = "epw_final_iso"
 
@@ -501,6 +506,11 @@ def run_final_epw_aniso(self):
             self.exposed_inputs(EpwBaseWorkChain, namespace="epw_final_aniso")
         )
 
+        allen_dynes_tc = self.ctx.epw_interp[-1].outputs.output_parameters[
+            "Allen_Dynes_Tc"
+        ]
+        new_parameters = set_auto_temps(inputs.parameters.get_dict(), allen_dynes_tc)
+
         inputs.structure = self.inputs.structure
         parent_folder_epw = self.ctx.epw_interp[-1].outputs.remote_folder
         inputs.parent_folder_epw = parent_folder_epw
@@ -509,6 +519,8 @@ def run_final_epw_aniso(self):
 
         inputs.restart_type = serialize_restart_type("ephread")
 
+        inputs.parameters = orm.Dict(new_parameters)
+
         inputs.metadata.call_link_label = "epw_final_aniso"
         workchain_node = self.submit(EpwBaseWorkChain, **inputs)
         self.report(

tests/tools/test_workchain.py

@@ -218,3 +218,25 @@ def get_configuration(self):
 
     ssh_computer = MockSshComputer()
     assert get_default_target_basepath(ssh_computer) == "/remote/testuser/stash"
+
+
+def test_set_auto_temps():
+    """Test set_auto_temps correctly parses Allen_Dynes_Tc and configures input parameters."""
+    from aiida_epw.tools.workchain import set_auto_temps
+
+    # 1. Mock parameters and tc
+    parameters = {"INPUTEPW": {}}
+    allen_dynes_tc = 12.0
+
+    # 2. Run set_auto_temps
+    result = set_auto_temps(parameters, allen_dynes_tc)
+
+    # 3. Assert outputs
+    assert result["INPUTEPW"]["nstemp"] == 10
+    assert result["INPUTEPW"]["temps"] == "6.0000 24.0000"
+
+    # 4. Assert that if temps is already defined, it is not overwritten
+    params_predefined = {"INPUTEPW": {"temps": "5.0000 45.0000", "nstemp": 40}}
+    result_predefined = set_auto_temps(params_predefined, allen_dynes_tc)
+    assert result_predefined["INPUTEPW"]["nstemp"] == 40
+    assert result_predefined["INPUTEPW"]["temps"] == "5.0000 45.0000"