Set relax type none and no properites to run SCF only (#274)

aiidalab_qe/process.py

@@ -82,23 +82,31 @@ def find_work_chains(cls):
         )
 
         for process in projected[1:]:
-            pk = process[0]
-            formula = load_node(pk).inputs.structure.get_formula()
-            if "relax" in load_node(pk).inputs:
-                relax_info = "structure is relaxed"
-            else:
-                relax_info = "structure is not relaxed"
+            workchain = load_node(process[0])
+            formula = workchain.inputs.structure.get_formula()
 
             properties = []
-            if "pdos" in load_node(pk).inputs:
+            if "pdos" in workchain.inputs:
                 properties.append("pdos")
-            if "bands" in load_node(pk).inputs:
+            if "bands" in workchain.inputs:
                 properties.append("bands")
 
+            if "relax" in workchain.inputs:
+                builder_parameters = workchain.get_extra("builder_parameters", {})
+                relax_type = builder_parameters.get("relax_type")
+
+                if relax_type != "none":
+                    relax_info = "structure is relaxed"
+                else:
+                    relax_info = "static SCF calculation on structure"
+            else:
+                relax_info = "structure is not relaxed"
+
             if not properties:
                 properties_info = ""
             else:
                 properties_info = f"properties on {', '.join(properties)}"
+
             yield cls.WorkChainData(
                 formula=formula,
                 relax_info=relax_info,

aiidalab_qe/report.py

@@ -98,10 +98,10 @@ def _generate_report_dict(qeapp_wc):
         # read default from protocol
         smearing = default_params["smearing"]
 
-    if run_relax:
-        pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
-        if scf_kpoints_distance is None:
-            scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
+    pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
+    if scf_kpoints_distance is None:
+        scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
+
     if run_bands:
         pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
         if scf_kpoints_distance is None:
@@ -116,9 +116,8 @@ def _generate_report_dict(qeapp_wc):
         )
         nscf_kpoints_distance = qeapp_wc.inputs.pdos.nscf.kpoints_distance.value
 
-    if pw_parameters:
-        energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
-        energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])
+    energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
+    energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])
 
     yield "energy_cutoff_wfc", energy_cutoff_wfc
     yield "energy_cutoff_rho", energy_cutoff_rho

aiidalab_qe/steps.py

@@ -425,21 +425,8 @@ def set_input_parameters(self, parameters):
     def _update_state(self, _=None):
         if self.previous_step_state == self.State.SUCCESS:
             self.confirm_button.disabled = False
-            if not (
-                self.workchain_settings.relax_type.value != "none"
-                or self.workchain_settings.bands_run.value
-                or self.workchain_settings.pdos_run.value
-            ):
-                self.confirm_button.disabled = True
-                self.state = self.State.READY
-                self._submission_blocker_messages.value = """
-                    <div class="alert alert-info">
-                    The configured work chain would not actually compute anything.
-                    Select either a structure relaxation method or at least one of the
-                    the bands or the PDOS calculations or both.</div>"""
-            else:
-                self._submission_blocker_messages.value = ""
-                self.state = self.State.CONFIGURED
+            self._submission_blocker_messages.value = ""
+            self.state = self.State.CONFIGURED
         elif self.previous_step_state == self.State.FAIL:
             self.state = self.State.FAIL
         else:
@@ -878,6 +865,12 @@ def update_builder(buildy, resources, npools):
         if "smearing_override" in parameters:
             builder.smearing_override = Str(parameters["smearing_override"])
 
+        # skip relax sub-workflow only when RelaxType is NONE and has property calculated.
+        if RelaxType(parameters["relax_type"]) is RelaxType.NONE and (
+            parameters["run_bands"] or parameters["run_pdos"]
+        ):
+            builder.pop("relax")
+
         if not parameters.get("run_bands", False):
             builder.pop("bands")
 

src/aiidalab_qe_workchain/__init__.py

@@ -108,25 +108,22 @@ def get_builder_from_protocol(
         builder = cls.get_builder()
         builder.structure = structure
 
-        if relax_type is not RelaxType.NONE:
-            relax_overrides = overrides.get("relax", {})
-            if pseudo_family is not None:
-                relax_overrides.setdefault("base", {})["pseudo_family"] = pseudo_family
+        relax_overrides = overrides.get("relax", {})
+        if pseudo_family is not None:
+            relax_overrides.setdefault("base", {})["pseudo_family"] = pseudo_family
 
-            relax = PwRelaxWorkChain.get_builder_from_protocol(
-                code=pw_code,
-                structure=structure,
-                protocol=protocol,
-                overrides=relax_overrides,
-                relax_type=relax_type,
-                **kwargs,
-            )
-            relax.pop("structure", None)
-            relax.pop("clean_workdir", None)
-            relax.pop("base_final_scf", None)
-            builder.relax = relax
-        else:
-            builder.pop("relax", None)
+        relax = PwRelaxWorkChain.get_builder_from_protocol(
+            code=pw_code,
+            structure=structure,
+            protocol=protocol,
+            overrides=relax_overrides,
+            relax_type=relax_type,
+            **kwargs,
+        )
+        relax.pop("structure", None)
+        relax.pop("clean_workdir", None)
+        relax.pop("base_final_scf", None)
+        builder.relax = relax
 
         bands_overrides = overrides.get("bands", {})
         if pseudo_family is not None:
@@ -236,11 +233,12 @@ def inspect_relax(self):
             )
             return self.exit_codes.ERROR_SUB_PROCESS_FAILED_RELAX
 
-        self.ctx.current_structure = workchain.outputs.output_structure
-        self.ctx.current_number_of_bands = (
-            workchain.outputs.output_parameters.get_attribute("number_of_bands")
-        )
-        self.out("structure", self.ctx.current_structure)
+        if "output_structure" in workchain.outputs:
+            self.ctx.current_structure = workchain.outputs.output_structure
+            self.ctx.current_number_of_bands = (
+                workchain.outputs.output_parameters.get_attribute("number_of_bands")
+            )
+            self.out("structure", self.ctx.current_structure)
 
     def should_run_bands(self):
         """Check if the band structure should be calculated."""