Only SCF with relaxType -> None

aiidalab · Sep 1, 2022 · 96caa11 · 96caa11
1 parent e98e528
commit 96caa11
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Showing 2 changed files with 28 additions and 38 deletions.
diff --git a/aiidalab_qe/steps.py b/aiidalab_qe/steps.py
@@ -6,6 +6,7 @@
     * Carl Simon Adorf <simon.adorf@epfl.ch>
 """
 import os
+from pickle import NONE
 
 import ipywidgets as ipw
 import traitlets
@@ -404,21 +405,8 @@ 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:
@@ -856,6 +844,10 @@ def update_builder(buildy, resources, npools):
             builder.degauss_override = Float(parameters["degauss_override"])
         if "smearing_override" in parameters:
             builder.smearing_override = Str(parameters["smearing_override"])
+
+        # skip relax sub-worflow 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.pop("run_bands"):
             builder.pop("bands")

diff --git a/src/aiidalab_qe_workchain/__init__.py b/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."""