Merge branch 'main' into feature/add_search_result_page

src/aiidalab_qe/app/configuration/workflow.py

@@ -94,9 +94,26 @@ def __init__(self, **kwargs):
             ipw.HTML("Select which properties to calculate:"),
         ]
         entries = get_entry_items("aiidalab_qe.properties", "outline")
+        setting_entries = get_entry_items("aiidalab_qe.properties", "setting")
         for name, entry_point in entries.items():
             self.properties[name] = entry_point()
-            self.property_children.append(self.properties[name])
+            if name in setting_entries:
+                reminder_text = ipw.HTML()
+            self.property_children.append(
+                ipw.HBox([self.properties[name], reminder_text])
+            )
+
+            # observer change to update the reminder text
+            def update_reminder_text(change, reminder_text=reminder_text, name=name):
+                if change["new"]:
+                    reminder_text.value = (
+                        f"""Customize {name} settings in the panel above if needed."""
+                    )
+                else:
+                    reminder_text.value = ""
+
+            self.properties[name].run.observe(update_reminder_text, "value")
+
         self.property_children.append(self.properties_help)
         self.children = [
             self.structure_title,

src/aiidalab_qe/common/panel.py

@@ -72,7 +72,7 @@ def __init__(self, **kwargs):
             description=self.title,
             indent=False,
             value=False,
-            layout=ipw.Layout(max_width="50%"),
+            style={"description_width": "initial"},
         )
         self.description_html = ipw.HTML(
             f"""<div style="line-height: 140%; padding-top: 0px; padding-bottom: 5px">

src/aiidalab_qe/plugins/bands/workchain.py

@@ -227,6 +227,6 @@ def get_builder(codes, structure, parameters, **kwargs):
 
 workchain_and_builder = {
     "workchain": PwBandsWorkChain,
-    "exclude": ("clean_workdir", "structure", "relax"),
+    "exclude": ("structure", "relax"),
     "get_builder": get_builder,
 }

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -80,6 +80,6 @@ def get_builder(codes, structure, parameters, **kwargs):
 
 workchain_and_builder = {
     "workchain": PdosWorkChain,
-    "exclude": ("clean_workdir", "structure", "relax"),
+    "exclude": ("structure", "relax"),
     "get_builder": get_builder,
 }

src/aiidalab_qe/plugins/xas/workchain.py

@@ -106,6 +106,6 @@ def get_builder(codes, structure, parameters, **kwargs):
 
 workchain_and_builder = {
     "workchain": XspectraCrystalWorkChain,
-    "exclude": ("clean_workdir", "structure", "relax"),
+    "exclude": ("structure", "relax"),
     "get_builder": get_builder,
 }

src/aiidalab_qe/plugins/xps/workchain.py

@@ -100,6 +100,6 @@ def get_builder(codes, structure, parameters, **kwargs):
 
 workchain_and_builder = {
     "workchain": XpsWorkChain,
-    "exclude": ("clean_workdir", "structure", "relax"),
+    "exclude": ("structure", "relax"),
     "get_builder": get_builder,
 }

src/aiidalab_qe/workflows/__init__.py

@@ -158,21 +158,23 @@ def get_builder_from_protocol(
         if properties is None:
             properties = []
         builder.properties = orm.List(list=properties)
+        # clean workdir
+        clean_workdir = orm.Bool(parameters["advanced"]["clean_workdir"])
+        builder.clean_workdir = clean_workdir
         # add plugin workchain
         for name, entry_point in plugin_entries.items():
             if name in properties:
                 plugin_builder = entry_point["get_builder"](
                     codes, structure, copy.deepcopy(parameters), **kwargs
                 )
+                # check if the plugin has a clean_workdir input
+                plugin_workchain = entry_point["workchain"]
+                if plugin_workchain.spec().has_input("clean_workdir"):
+                    plugin_builder.clean_workdir = clean_workdir
                 setattr(builder, name, plugin_builder)
             else:
                 builder.pop(name, None)
 
-        # XXX (unkcpz) I smell not proper design here since I have to look at
-        # configuration step to know what show be set here.
-        clean_workdir = parameters["advanced"]["clean_workdir"]
-        builder.clean_workdir = orm.Bool(clean_workdir)
-
         return builder
 
     def setup(self):