Pass label to WorkChainSelector (#473)

The workchain selector is very slow since it loads workchain node to retrieve information from it. This is not necessary since we can store the workchain-related information in the submission step and pass it to workchain selector. It accelerates the loading time of workchain selector in QeApp and makes the loading of the app much faster.

src/aiidalab_qe/app/submission/__init__.py

@@ -383,11 +383,31 @@ def submit(self, _=None):
             builder_parameters = self._extract_report_parameters(
                 builder, extra_parameters
             )
+            process.label = self._generate_label()
             process.base.extras.set("builder_parameters", builder_parameters)
             self.process = process
 
         self._update_state()
 
+    def _generate_label(self) -> dict:
+        """Generate a label for the work chain based on the input parameters."""
+        formula = self.input_structure.get_formula()
+        properties = [
+            p for p in self.input_parameters["workchain"]["properties"] if p != "realx"
+        ]
+        relax_type = self.input_parameters["workchain"].get("relax_type")
+        if relax_type != "none":
+            relax_info = "structure is relaxed"
+        else:
+            relax_info = "structure is not relaxed"
+        if not properties:
+            properties_info = ""
+        else:
+            properties_info = f"properties on {', '.join(properties)}"
+
+        label = "{} {} {}".format(formula, relax_info, properties_info)
+        return label
+
     def _create_builder(self) -> ProcessBuilderNamespace:
         """Create the builder for the `QeAppWorkChain` submit."""
         from copy import deepcopy

src/aiidalab_qe/common/process.py

@@ -3,7 +3,6 @@
 
 import ipywidgets as ipw
 import traitlets as tl
-from aiida import orm
 from aiida.tools.query.calculation import CalculationQueryBuilder
 
 
@@ -29,9 +28,10 @@ class WorkChainSelector(ipw.HBox):
     # use `None` as setting the widget's value to None will lead to "no selection".
     _NO_PROCESS = object()
 
-    BASE_FMT_WORKCHAIN = "{wc.pk:6}{wc.ctime:>10}\t{wc.state:<16}"
+    BASE_FMT_WORKCHAIN = "{wc.pk:6}{wc.ctime:>10}\t{wc.state:<16}\t{wc.label:<16}"
 
-    BASE_FIELDS = [("pk", int), ("ctime", str), ("state", str)]
+    projections = ["pk", "ctime", "state", "label"]
+    BASE_FIELDS = [("pk", int), ("ctime", str), ("state", str), ("label", str)]
     extra_fields = None
 
     def __init__(self, process_label, **kwargs):
@@ -82,14 +82,13 @@ def find_work_chains(self):
             filters=filters,
             order_by={"ctime": "desc"},
         )
-        projections = ["pk", "ctime", "state"]
         projected = builder.get_projected(
             query_set,
-            projections=projections,
+            projections=self.projections,
         )
 
         for result in projected[1:]:
-            process_info = dict(zip(projections, result))
+            process_info = dict(zip(self.projections, result))
 
             if self.extra_fields is not None:
                 pk = process_info["pk"]
@@ -145,43 +144,7 @@ def _observe_value(self, change):
 
 
 class QeAppWorkChainSelector(WorkChainSelector):
-    extra_fields = [("formula", str), ("relax_info", str), ("properties_info", str)]
+    # extra_fields = [("formula", str), ("relax_info", str), ("properties_info", str)]
 
     def __init__(self, **kwargs):
         super().__init__(process_label="QeAppWorkChain", **kwargs)
-
-    def parse_extra_info(self, pk: int) -> dict:
-        """Parse extra information about the work chain.
-
-        :param pk: the UUID of the work chain to parse
-        :return: the parsed extra information"""
-        workchain = orm.load_node(pk)
-        formula = workchain.inputs.structure.get_formula()
-
-        properties = []
-        if "pdos" in workchain.inputs:
-            properties.append("pdos")
-        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)}"
-
-        return {
-            "formula": formula,
-            "relax_info": relax_info,
-            "properties_info": properties_info,
-        }