Improve status panel behavior (#1166)

This PR updates the status panel as follows:
- The root node of the process tree is force selected to avoid inconsistent selection on process node loading
- `metadata_inputs` keys not found in root workflow properties are ignored
- Dynamic marking (*) propagates upwards (legend updated to better reflect meaning)

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

@@ -111,8 +111,11 @@ def _render(self):
 
         self.children = [self.accordion]
 
+    def _post_render(self):
+        self._select_tree_root()
+
     def _on_monitor_counter_change(self, _):
-        self._update_process_tree()
+        self.process_tree.update()
 
     def _on_accordion_change(self, change):
         if change["new"] == 0:
@@ -125,9 +128,10 @@ def _on_calculation_link_click(self, change):
     def _switch_to_advanced_view(self, _):
         self.accordion.selected_index = 1
 
-    def _update_process_tree(self):
+    def _select_tree_root(self):
         if self.rendered:
-            self.process_tree.update()
+            self.process_tree.value = None
+            self.process_tree.value = self._model.process_uuid
 
     def _reset_process_tree(self, _):
         if not self.rendered:

src/aiidalab_qe/app/result/components/status/tree.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 import typing as t
+from copy import deepcopy
 
 import ipywidgets as ipw
 import traitlets as tl
@@ -51,7 +52,7 @@ def _on_process_change(self, _):
     def _on_monitor_counter_change(self, _):
         self._update()
 
-    def _on_inspect(self, uuid):
+    def _on_inspect(self, uuid: str):
         self._model.clicked = None  # ensure event is triggered when label is reclicked
         self._model.clicked = uuid
 
@@ -79,28 +80,19 @@ def _render(self):
             self.trunk,
             ipw.HBox(
                 children=[
-                    ipw.HTML(
-                        value="*",
-                        layout=ipw.Layout(margin="0"),
-                    ),
                     ipw.HTML(
                         value="""
-                            <div style="font-style: italic;">
-                                workflow will automatically re-submit failed calculations
-                                <br>
-                                <b>(advanced users)</b> click
-                                <a
-                                    href="https://aiida.readthedocs.io/projects/aiida-core/en/stable/howto/workchains_restart.html"
-                                    target="_blank"
-                                >here</a> to learn how AiiDA handles errors
-                            </div>
-                        """,
-                        layout=ipw.Layout(margin="0"),
+                        <div style="font-style: italic;">
+                            *Actual number of jobs may exceed estimated total due to
+                            error handling, dynamic sub-workflows, and/or other runtime
+                            adjustments
+                        </div>
+                    """,
                     ),
                 ],
                 layout=ipw.Layout(
                     align_items="flex-start",
-                    margin="5px 0 0 0",
+                    margin="5px 10px 0 0",
                 ),
             ),
         ]
@@ -122,7 +114,7 @@ class ProcessTreeNode(ipw.VBox, t.Generic[ProcessNodeType]):
         "BandsWorkChain": "Electronic band structure workflow",
         "PwBandsWorkChain": "Electronic band structure workflow",
         "ProjwfcBandsWorkChain": "Electronic band structure workflow",
-        "PwRelaxWorkChain": "Structure relaxation workflow",
+        "PwRelaxWorkChain": "Structure relaxation workflow manager",
         "PdosWorkChain": "Projected density of states workflow",
         "PwBaseWorkChain": {
             "scf": "SCF workflow",
@@ -234,7 +226,19 @@ def __iadd__(self, other: ProcessTreeNode):
 class WorkChainTreeNode(ProcessTreeNode[orm.WorkChainNode]):
     @property
     def metadata_inputs(self):
-        return self.node.get_metadata_inputs()
+        # BACKWARDS COMPATIBILITY: originally this was added because "relax" was in the
+        # metadata inputs regardless if running relaxation, as it was used also for the
+        # summary to extract pw parameters. #1163 removes this dependency, thus allowing
+        # the popping of the "relax" port if not running relaxation. However, this is
+        # kept for backwards compatibility, for jobs ran before #1163.
+        inputs = deepcopy(self.node.get_metadata_inputs()) or {}
+        if "properties" in self.node.inputs:
+            inputs = {
+                key: value
+                for key, value in inputs.items()
+                if key in self.node.inputs.properties
+            }
+        return inputs
 
     @property
     def sub_processes(self):
@@ -273,7 +277,7 @@ def expand(self, recursive=False):
                 if isinstance(branch, WorkChainTreeNode):
                     branch.expand(recursive=True)
 
-    def collapse(self, recursive=False):
+    def collapse(self, recursive: bool = False):
         if not self.collapsed:
             self.toggle.click()
         if recursive:
@@ -299,7 +303,7 @@ def _build_header(self):
             self.tally,
         ]
 
-    def _add_branches(self, node=None):
+    def _add_branches(self, node: orm.ProcessNode | None = None):
         node = node or self.node
         for child in sorted(node.called, key=lambda child: child.ctime):
             if child.pk in self.pks or isinstance(child, orm.CalcFunctionNode):
@@ -316,7 +320,6 @@ def _add_branches(self, node=None):
             )
             if child.process_label in (
                 "BandsWorkChain",
-                "PwRelaxWorkChain",
                 "ProjwfcBaseWorkChain",
             ):
                 self._add_branches(child)
@@ -334,7 +337,7 @@ def _get_tally(self):
         tally += " job" if total == 1 else " jobs"
         return tally
 
-    def _get_current_total(self, node):
+    def _get_current_total(self, node: orm.ProcessNode):
         total = 0
         for child in node.called:
             if isinstance(child, orm.WorkChainNode):
@@ -343,7 +346,7 @@ def _get_current_total(self, node):
                 total += 1
         return total
 
-    def _count_finished(self, node):
+    def _count_finished(self, node: orm.ProcessNode):
         count = 0
         for child in node.called:
             if isinstance(child, orm.WorkChainNode):
@@ -361,11 +364,12 @@ def _get_expected(self, inputs: dict[str, dict]) -> dict:
             if "metadata" in sub_inputs and "options" in sub_inputs["metadata"]:
                 # This is a calculation
                 count += 1
-                dynamic = key == "pw"
+                dynamic = dynamic or key == "pw"
             elif key != "metadata":
                 # This is a workflow
                 nested = self._get_expected(sub_inputs)
                 count += nested["count"]
+                dynamic = dynamic or nested["dynamic"]
                 expected[key] = nested
 
         expected |= {

tests/test_status.py

@@ -97,18 +97,25 @@ def mock_qeapp_workchain():
     yield qe_workchain
 
 
-class TestSimplifiedProcessTree:
-    model: SimplifiedProcessTreeModel
-    node: orm.WorkChainNode
+class TreeTestingMixin:
     tree: SimplifiedProcessTree
 
     @property
-    def workchain_node(self) -> WorkChainTreeNode:
+    def relax_workchain_node(self) -> WorkChainTreeNode:
         return self.tree.trunk.branches[0]  # type: ignore
 
     @property
-    def calculation_node(self) -> CalcJobTreeNode:
-        return self.workchain_node.branches[0]  # type: ignore
+    def base_workchain_node(self) -> WorkChainTreeNode:
+        return self.relax_workchain_node.branches[0]  # type: ignore
+
+    @property
+    def calcjob_node(self) -> CalcJobTreeNode:
+        return self.base_workchain_node.branches[0]  # type: ignore
+
+
+class TestSimplifiedProcessTree(TreeTestingMixin):
+    model: SimplifiedProcessTreeModel
+    node: orm.WorkChainNode
 
     @pytest.fixture(scope="class", autouse=True)
     def setup(self, request):
@@ -140,58 +147,77 @@ def test_update_on_process_change(self, mock_qeapp_workchain):
         assert not self.tree.trunk.collapsed
         assert len(self.tree.trunk.branches) == 1
 
-    def test_workchain_node(self):
-        workchain_node = self.workchain_node
-        assert isinstance(workchain_node, WorkChainTreeNode)
-        assert workchain_node.level == 1
-        assert workchain_node.emoji.value == "✅"
-        assert workchain_node.state.value == "finished"
-        human_label = ProcessTreeNode._TITLE_MAPPING["PwBaseWorkChain"]["relax"]
-        assert workchain_node.label.value == human_label
-        assert isinstance(workchain_node.label, ipw.HTML)
-        assert workchain_node.collapsed
-        assert len(workchain_node.branches) == 0
+    def test_relax_workchain_manager_node(self):
+        assert isinstance(self.relax_workchain_node, WorkChainTreeNode)
+        assert self.relax_workchain_node.level == 1
+        assert self.relax_workchain_node.emoji.value == "✅"
+        assert self.relax_workchain_node.state.value == "finished"
+        human_label = ProcessTreeNode._TITLE_MAPPING["PwRelaxWorkChain"]
+        assert self.relax_workchain_node.label.value == human_label
+        assert isinstance(self.relax_workchain_node.label, ipw.HTML)
+        assert self.relax_workchain_node.collapsed
+        assert len(self.relax_workchain_node.branches) == 0
 
     def test_expand(self):
-        workchain_node = self.workchain_node
-        workchain_node.expand()
-        assert "open" in workchain_node.branches._dom_classes
-        assert workchain_node.toggle.icon == "minus"
+        self.relax_workchain_node.expand()
+        assert "open" in self.relax_workchain_node.branches._dom_classes
+        assert self.relax_workchain_node.toggle.icon == "minus"
+        assert len(self.relax_workchain_node.branches) == 1
 
     def test_collapse(self):
-        workchain_node = self.workchain_node
-        workchain_node.collapse()
-        assert "open" not in workchain_node.branches._dom_classes
-        assert workchain_node.toggle.icon == "plus"
+        self.relax_workchain_node.collapse()
+        assert "open" not in self.relax_workchain_node.branches._dom_classes
+        assert self.relax_workchain_node.toggle.icon == "plus"
 
     def test_expand_recursive(self):
         self.tree.trunk.expand(recursive=True)
-        assert not self.tree.trunk.collapsed
-        assert not self.workchain_node.collapsed
+        assert all(
+            not branch.collapsed
+            for branch in (
+                self.tree.trunk,
+                self.relax_workchain_node,
+                self.base_workchain_node,
+            )
+        )
+
+    def test_workchain_node(self):
+        assert isinstance(self.base_workchain_node, WorkChainTreeNode)
+        assert self.base_workchain_node.level == 2
+        assert self.base_workchain_node.emoji.value == "✅"
+        assert self.base_workchain_node.state.value == "finished"
+        human_label = ProcessTreeNode._TITLE_MAPPING["PwBaseWorkChain"]["relax"]
+        assert self.base_workchain_node.label.value == human_label
+        assert isinstance(self.base_workchain_node.label, ipw.HTML)
+        assert len(self.base_workchain_node.branches) == 1
 
     def test_collapse_recursive(self):
-        self.tree.trunk.collapse(recursive=True)
-        assert self.tree.trunk.collapsed
-        assert self.workchain_node.collapsed
+        self.relax_workchain_node.collapse(recursive=True)
+        assert self.relax_workchain_node.collapsed
+        assert self.base_workchain_node.collapsed
 
     def test_collapse_all_button(self):
         self.tree.trunk.expand(recursive=True)
         self.tree.collapse_button.click()
-        assert self.tree.trunk.collapsed
-        assert self.workchain_node.collapsed
-
-    def test_calculation_node(self):
-        calculation_node = self.calculation_node
-        assert isinstance(calculation_node, CalcJobTreeNode)
-        assert calculation_node.level == 2
-        assert calculation_node.emoji.value == "✅"
-        assert calculation_node.state.value == "finished"
+        assert all(
+            branch.collapsed
+            for branch in (
+                self.tree.trunk,
+                self.relax_workchain_node,
+                self.base_workchain_node,
+            )
+        )
+
+    def test_calcjob_node(self):
+        assert isinstance(self.calcjob_node, CalcJobTreeNode)
+        assert self.calcjob_node.level == 3
+        assert self.calcjob_node.emoji.value == "✅"
+        assert self.calcjob_node.state.value == "finished"
         human_label = ProcessTreeNode._TITLE_MAPPING["PwCalculation"]["relax"]
-        assert isinstance(calculation_node.label, ipw.Button)
-        assert calculation_node.label.description == human_label
+        assert isinstance(self.calcjob_node.label, ipw.Button)
+        assert self.calcjob_node.label.description == human_label
 
 
-class TestWorkChainStatusPanel:
+class TestWorkChainStatusPanel(TreeTestingMixin):
     model: WorkChainStatusModel
     panel: WorkChainStatusPanel
 
@@ -218,13 +244,12 @@ def test_calcjob_node_link(self):
 
         trunk = self.tree.trunk
         trunk.expand(recursive=True)
-        calcjob_node: CalcJobTreeNode = trunk.branches[0].branches[0]
-        calcjob_node.label.click()
-        assert self.panel.process_tree.value == calcjob_node.uuid
-        assert self.panel.process_tree._tree.nodes == (calcjob_node.node,)
+        self.calcjob_node.label.click()
+        assert self.panel.process_tree.value == self.calcjob_node.uuid
+        assert self.panel.process_tree._tree.nodes == (self.calcjob_node.node,)
         # TODO understand why the following does not trigger automatically as in the app
         # TODO understand why the following triggers a thread
-        # self.panel.process_tree.set_trait("selected_nodes", [calcjob_node.node])
+        # self.panel.process_tree.set_trait("selected_nodes", [self.calcjob_node.node])
         # assert isinstance(self.panel.node_view, CalcJobNodeViewerWidget)
         # assert self.panel.node_view_container.children[0] is self.node_view  # type: ignore