add label and description for the job (#670)

This PR supports users in labeling their jobs and providing a brief description. These details help identify the job later and make the search process easier. The placeholder for the label is generated based on the job. The description is default empty.

src/aiidalab_qe/app/submission/__init__.py

@@ -39,6 +39,13 @@ class SubmitQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep):
         configure new ones on potentially more powerful machines by clicking on
         "Setup new code".</div>"""
     )
+    process_label_help = ipw.HTML(
+        """<div style="padding-top: 0px; padding-bottom: 0px">
+        <h4>Labeling Your Job</h4>
+        <p style="line-height: 140%; padding-top: 0px; padding-bottom:
+        10px"> Label your job and provide a brief description. These details help identify the job later and make the search process easier. While optional, adding a description is recommended for better clarity.</p>
+        </div>"""
+    )
 
     # This number provides a rough estimate for how many MPI tasks are needed
     # for a given structure.
@@ -89,6 +96,13 @@ def __init__(self, qe_auto_setup=True, **kwargs):
                 self.code_children.append(self.codes[name])
         # set default codes
         self.set_selected_codes(DEFAULT_PARAMETERS["codes"])
+        # set process label and description
+        self.process_label = ipw.Text(
+            description="Label:", layout=ipw.Layout(width="auto", indent="0px")
+        )
+        self.process_description = ipw.Textarea(
+            description="Description", layout=ipw.Layout(width="auto", indent="0px")
+        )
         #
         self.submit_button = ipw.Button(
             description="Submit",
@@ -130,6 +144,9 @@ def __init__(self, qe_auto_setup=True, **kwargs):
                 self.sssp_installation_status,
                 self.qe_setup_status,
                 self._submission_blocker_messages,
+                self.process_label_help,
+                self.process_label,
+                self.process_description,
                 self.submit_button,
             ]
         )
@@ -313,6 +330,7 @@ def _observe_state(self, change):
     def _observe_input_structure(self, _):
         self._update_state()
         self.update_codes_display()
+        self._update_process_label()
 
     @tl.observe("process")
     def _observe_process(self, change):
@@ -376,16 +394,21 @@ def submit(self, _=None):
         with self.hold_trait_notifications():
             process = submit(builder)
 
-            process.label = self._generate_label()
+            process.label = self.process_label.value
+            process.description = self.process_description.value
             # since AiiDA data node may exist in the ui_parameters,
             # we serialize it to yaml
             process.base.extras.set("ui_parameters", serialize(self.ui_parameters))
+            # store the workchain name in extras, this will help to filter the workchain in the future
+            process.base.extras.set("workchain", self.ui_parameters["workchain"])
             self.process = process
 
         self._update_state()
 
-    def _generate_label(self) -> dict:
+    def _update_process_label(self) -> dict:
         """Generate a label for the work chain based on the input parameters."""
+        if not self.input_structure:
+            return ""
         formula = self.input_structure.get_formula()
         properties = [
             p for p in self.input_parameters["workchain"]["properties"] if p != "realx"
@@ -398,10 +421,10 @@ def _generate_label(self) -> dict:
         if not properties:
             properties_info = ""
         else:
-            properties_info = f"properties on {', '.join(properties)}"
+            properties_info = f", properties on {', '.join(properties)}"
 
         label = "{} {} {}".format(formula, relax_info, properties_info)
-        return label
+        self.process_label.value = label
 
     def _create_builder(self) -> ProcessBuilderNamespace:
         """Create the builder for the `QeAppWorkChain` submit."""
@@ -449,6 +472,10 @@ def _update_builder(self, buildy, max_mpi_per_pool):
     def set_submission_parameters(self, parameters):
         self.set_resources(parameters["resources"])
         self.set_selected_codes(parameters["codes"])
+        # label and description are not stored in the parameters, but in the process directly
+        if self.process:
+            self.process_label.value = self.process.label
+            self.process_description.value = self.process.description
 
     def get_submission_parameters(self):
         """Get the parameters for the submission step."""