Improvement/process labels

src/aiidalab_qe/app/submission/__init__.py

@@ -366,20 +366,33 @@ 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()
+        structure_label = (
+            self.input_structure.label
+            if len(self.input_structure.label) > 0
+            else self.input_structure.get_formula()
+        )
         workchain_data = self.input_parameters.get("workchain", {"properties": []})
         properties = [p for p in workchain_data["properties"] if p != "relax"]
+        #  relax_info
         relax_type = workchain_data.get("relax_type", "none")
+        relax_info = "relax: none"
         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 = f"{formula} {relax_info} {properties_info}"
+            relax_info = (
+                relax_info.replace("none", "atoms+cell")
+                if "cell" in relax_type
+                else relax_info.replace("none", "atoms only")
+            )
+        # protocol_info
+        protocol_and_magnetic_info = f"{workchain_data['protocol']} protocol"
+        # magnetic_info
+        if workchain_data["spin_type"] != "none":
+            protocol_and_magnetic_info += ", magnetic"
+        # properties_info
+        properties_info = ""
+        if properties:
+            properties_info = f"→ {', '.join(properties)}"
+
+        label = f"{structure_label} [{relax_info}, {protocol_and_magnetic_info}] {properties_info}".strip()
         self.process_label.value = label
 
     def _create_builder(self) -> ProcessBuilderNamespace:

tests/test_submit_qe_workchain.py

@@ -25,6 +25,35 @@ def test_create_builder_default(
     # In the future, we will check the builder parameters using regresion test
 
 
+@pytest.mark.usefixtures("sssp")
+def test_create_process_label(
+    submit_app_generator,
+):
+    """ "Test the creation of the correct process label"""
+
+    app = submit_app_generator(properties=["bands", "pdos"])
+    submit_step = app.submit_step
+    submit_step._update_process_label()
+    assert (
+        submit_step.process_label.value
+        == "Si2 [relax: atoms+cell, moderate protocol] → bands, pdos"
+    )
+    # suppose we change the label of the structure:
+    submit_step.input_structure.label = "Si2, unit cell"
+    submit_step._update_process_label()
+    assert (
+        submit_step.process_label.value
+        == "Si2, unit cell [relax: atoms+cell, moderate protocol] → bands, pdos"
+    )
+    # suppose by mistake we provide an empty label, we then fallback to use the formula:
+    submit_step.input_structure.label = ""
+    submit_step._update_process_label()
+    assert (
+        submit_step.process_label.value
+        == "Si2 [relax: atoms+cell, moderate protocol] → bands, pdos"
+    )
+
+
 @pytest.mark.usefixtures("sssp")
 def test_create_builder_insulator(
     submit_app_generator,