Define structure results panel based on relaxation property (#1015)

This PR implements a structure results panel that is always shown. The tab title and source node are dependent on the nature of the calculation as follows:
- No relaxation - title = "Initial structure"; source = `node.inputs.structure`
- Some relaxation - title = "Relaxed structure"; source = `node.outputs.structure`

Auto rendering is adjusted to ensure the initial structure panel is not dependent on having results (there are none) but instead is always auto rendered.

src/aiidalab_qe/app/result/components/viewer/structure/__init__.py

@@ -1,7 +1,7 @@
 from .model import StructureResultsModel
-from .structure import StructureResults
+from .structure import StructureResultsPanel
 
 __all__ = [
     "StructureResultsModel",
-    "StructureResults",
+    "StructureResultsPanel",
 ]

src/aiidalab_qe/app/result/components/viewer/structure/model.py

@@ -7,6 +7,18 @@ class StructureResultsModel(ResultsModel):
 
     _this_process_label = "PwRelaxWorkChain"
 
-    @property
-    def include(self):
-        return "relax" in self.properties
+    source = None
+
+    def update(self):
+        super().update()
+        is_relaxed = "relax" in self.properties
+        self.title = "Relaxed structure" if is_relaxed else "Initial structure"
+        self.source = self.outputs if is_relaxed else self.inputs
+        self.auto_render = not is_relaxed  # auto-render initial structure
+
+    def get_structure(self):
+        try:
+            return self.source.structure if self.source else None
+        except AttributeError:
+            # If source is outputs but job failed, there may not be a structure
+            return None

src/aiidalab_qe/app/result/components/viewer/structure/structure.py

@@ -4,10 +4,11 @@
 from .model import StructureResultsModel
 
 
-class StructureResults(ResultsPanel[StructureResultsModel]):
+class StructureResultsPanel(ResultsPanel[StructureResultsModel]):
     def _render(self):
         if not hasattr(self, "widget"):
-            self.widget = StructureDataViewer(structure=self._model.outputs.structure)
+            structure = self._model.get_structure()
+            self.widget = StructureDataViewer(structure=structure)
             self.children = [self.widget]
 
         # HACK to resize the NGL viewer in cases where it auto-rendered when its

src/aiidalab_qe/app/result/components/viewer/viewer.py

@@ -7,13 +7,14 @@
 from aiidalab_qe.common.panel import ResultsPanel
 
 from .model import WorkChainResultsViewerModel
-from .structure import StructureResults, StructureResultsModel
+from .structure import StructureResultsModel, StructureResultsPanel
 
 
 class WorkChainResultsViewer(ResultsComponent[WorkChainResultsViewerModel]):
     def __init__(self, model: WorkChainResultsViewerModel, **kwargs):
         super().__init__(model=model, **kwargs)
         self.panels: dict[str, ResultsPanel] = {}
+        self._add_structure_panel()  # TODO consider refactoring structure panel as a plugin
         self._fetch_plugin_results()
 
     def _on_process_change(self, _):
@@ -42,10 +43,6 @@ def _render(self):
             "selected_index",
         )
 
-        # TODO consider refactoring structure relaxation panel as a plugin
-        if "relax" in self._model.properties:
-            self._add_structure_panel()
-
         self.children = [
             self.title,
             self.tabs,
@@ -60,7 +57,8 @@ def _update_panels(self):
         self.panels = {
             identifier: panel
             for identifier, panel in self.panels.items()
-            if identifier in properties
+            if identifier == "structure"
+            or identifier in properties
             or (identifier == "electronic_structure" and need_electronic_structure)
         }
 
@@ -82,7 +80,7 @@ def _set_tabs(self):
     def _add_structure_panel(self):
         structure_model = StructureResultsModel()
         structure_model.process_uuid = self._model.process_uuid
-        self.structure_results = StructureResults(model=structure_model)
+        self.structure_results = StructureResultsPanel(model=structure_model)
         identifier = structure_model.identifier
         self._model.add_model(identifier, structure_model)
         self.panels = {

src/aiidalab_qe/common/panel.py

@@ -506,6 +506,8 @@ class ResultsModel(PanelModel, HasProcess):
     _this_process_label = ""
     _this_process_uuid = None
 
+    auto_render = False
+
     CSS_MAP = {
         "finished": "success",
         "failed": "danger",
@@ -522,6 +524,10 @@ def has_results(self):
         node = self._fetch_child_process_node()
         return node and node.is_finished_ok
 
+    def update(self):
+        if self.has_results:
+            self.auto_render = True
+
     def update_process_status_notification(self):
         self.process_status_notification = self._get_child_process_status()
 
@@ -616,13 +622,13 @@ def render(self):
             return
         if self.has_controls or not self._model.has_process:
             return
-        if not self._model.has_results:
-            self._render_controls()
-        else:
+        if self._model.auto_render:
             self._load_results()
+        else:
+            self._render_controls()
 
     def _on_process_change(self, _):
-        pass
+        self._model.update()
 
     def _on_monitor_counter_change(self, _):
         self._model.update_process_status_notification()

tests/test_plugins_electronic_structure.py

@@ -11,7 +11,7 @@ def test_electronic_structure(generate_qeapp_workchain):
     model = ElectronicStructureResultsModel()
     model.process_uuid = workchain.node.uuid
     result = ElectronicStructureResultsPanel(model=model)
-    result.render()
+    result._render()
 
     widget = result.children[0]
     model = widget._model

tests/test_result.py

@@ -6,6 +6,10 @@
     WorkChainResultsViewer,
     WorkChainResultsViewerModel,
 )
+from aiidalab_qe.app.result.components.viewer.structure import StructureResultsModel
+from aiidalab_qe.app.result.components.viewer.structure.structure import (
+    StructureResultsPanel,
+)
 
 
 def test_result_step(app_to_submit, generate_qeapp_workchain):
@@ -37,7 +41,7 @@ def test_workchainview(generate_qeapp_workchain):
     model.process_uuid = workchain.node.uuid
     viewer.render()
     assert len(viewer.tabs.children) == 4
-    assert viewer.tabs._titles["0"] == "Final Geometry"  # type: ignore
+    assert viewer.tabs._titles["0"] == "Relaxed structure"  # type: ignore
 
 
 def test_summary_report(data_regression, generate_qeapp_workchain):
@@ -76,3 +80,19 @@ def test_summary_view(generate_qeapp_workchain):
     for key, value in parameters.items():
         td = parsed.find("td", text=key).find_next_sibling("td")
         assert td.text == value
+
+
+def test_structure_results_panel(generate_qeapp_workchain):
+    """Test the structure results panel can be properly generated."""
+    model = StructureResultsModel()
+    _ = StructureResultsPanel(model=model)
+
+    wc = generate_qeapp_workchain(relax_type="none")
+    model.process_uuid = wc.node.uuid
+    assert model.title == "Initial structure"
+    assert "properties" in model.source  # source should be inputs
+
+    wc = generate_qeapp_workchain(relax_type="positions_cell")
+    model.process_uuid = wc.node.uuid
+    assert model.title == "Relaxed structure"
+    assert "properties" not in model.source  # source should be outputs