Merge branch 'spin_orbit_process_label' of https://github.com/AndresO…

…rtegaGuerrero/aiidalab-qe into spin_orbit_process_label

src/aiidalab_qe/app/configuration/__init__.py

@@ -10,11 +10,17 @@
 
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
-from aiidalab_qe.common.panel import SettingsModel, SettingsPanel
+from aiidalab_qe.common.panel import (
+    ConfigurationSettingsModel,
+    ConfigurationSettingsPanel,
+)
 from aiidalab_widgets_base import WizardAppWidgetStep
 
-from .advanced import AdvancedModel, AdvancedSettings
-from .basic import WorkChainModel, WorkChainSettings
+from .advanced import (
+    AdvancedConfigurationSettingsModel,
+    AdvancedConfigurationSettingsPanel,
+)
+from .basic import BasicConfigurationSettingsModel, BasicConfigurationSettingsPanel
 from .model import ConfigurationStepModel
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
@@ -56,12 +62,14 @@ def __init__(self, model: ConfigurationStepModel, **kwargs):
             """,
         )
 
-        workchain_model = WorkChainModel()
-        self.workchain_settings = WorkChainSettings(model=workchain_model)
+        workchain_model = BasicConfigurationSettingsModel()
+        self.workchain_settings = BasicConfigurationSettingsPanel(model=workchain_model)
         self._model.add_model("workchain", workchain_model)
 
-        advanced_model = AdvancedModel()
-        self.advanced_settings = AdvancedSettings(model=advanced_model)
+        advanced_model = AdvancedConfigurationSettingsModel()
+        self.advanced_settings = AdvancedConfigurationSettingsPanel(
+            model=advanced_model
+        )
         self._model.add_model("advanced", advanced_model)
 
         self.settings = {
@@ -71,7 +79,7 @@ def __init__(self, model: ConfigurationStepModel, **kwargs):
 
         self.property_children = []
 
-        self._fetch_plugin_settings()
+        self._fetch_plugin_calculation_settings()
 
     def render(self):
         if self.rendered:
@@ -178,7 +186,7 @@ def _on_previous_step_state_change(self, _):
     def _on_tab_change(self, change):
         if (tab_index := change["new"]) is None:
             return
-        tab: SettingsPanel = self.tabs.children[tab_index]  # type: ignore
+        tab: ConfigurationSettingsPanel = self.tabs.children[tab_index]  # type: ignore
         tab.render()
         tab.update()
 
@@ -214,15 +222,16 @@ def _update_state(self, _=None):
         else:
             self.state = self.State.INIT
 
-    def _fetch_plugin_settings(self):
+    def _fetch_plugin_calculation_settings(self):
         outlines = get_entry_items("aiidalab_qe.properties", "outline")
-        entries = get_entry_items("aiidalab_qe.properties", "setting")
-        for identifier, entry in entries.items():
+        entries = get_entry_items("aiidalab_qe.properties", "configuration")
+        for identifier, configuration in entries.items():
             for key in ("panel", "model"):
-                if key not in entry:
+                if key not in configuration:
                     raise ValueError(f"Entry {identifier} is missing the '{key}' key")
-            panel = entry["panel"]
-            model: SettingsModel = entry["model"]()
+
+            panel = configuration["panel"]
+            model: ConfigurationSettingsModel = configuration["model"]()
             self._model.add_model(identifier, model)
 
             outline = outlines[identifier]()

src/aiidalab_qe/app/configuration/advanced/__init__.py

@@ -1,7 +1,7 @@
-from .advanced import AdvancedSettings
-from .model import AdvancedModel
+from .advanced import AdvancedConfigurationSettingsPanel
+from .model import AdvancedConfigurationSettingsModel
 
 __all__ = [
-    "AdvancedModel",
-    "AdvancedSettings",
+    "AdvancedConfigurationSettingsModel",
+    "AdvancedConfigurationSettingsPanel",
 ]

src/aiidalab_qe/app/configuration/advanced/advanced.py

@@ -5,20 +5,34 @@
 
 import ipywidgets as ipw
 
-from aiidalab_qe.common.panel import SettingsPanel
+from aiidalab_qe.common.panel import ConfigurationSettingsPanel
 
-from .hubbard import HubbardModel, HubbardSettings
-from .magnetization import MagnetizationModel, MagnetizationSettings
-from .model import AdvancedModel
-from .pseudos import PseudoSettings, PseudosModel
-from .smearing import SmearingModel, SmearingSettings
+from .hubbard import (
+    HubbardConfigurationSettingsModel,
+    HubbardConfigurationSettingsPanel,
+)
+from .magnetization import (
+    MagnetizationConfigurationSettingsModel,
+    MagnetizationConfigurationSettingsPanel,
+)
+from .model import AdvancedConfigurationSettingsModel
+from .pseudos import (
+    PseudosConfigurationSettingsModel,
+    PseudosConfigurationSettingsPanel,
+)
+from .smearing import (
+    SmearingConfigurationSettingsModel,
+    SmearingConfigurationSettingsPanel,
+)
 
 
-class AdvancedSettings(SettingsPanel[AdvancedModel]):
+class AdvancedConfigurationSettingsPanel(
+    ConfigurationSettingsPanel[AdvancedConfigurationSettingsModel],
+):
     title = "Advanced Settings"
     identifier = "advanced"
 
-    def __init__(self, model: AdvancedModel, **kwargs):
+    def __init__(self, model: AdvancedConfigurationSettingsModel, **kwargs):
         super().__init__(
             model=model,
             layout={"justify_content": "space-between", **kwargs.get("layout", {})},
@@ -42,20 +56,22 @@ def __init__(self, model: AdvancedModel, **kwargs):
             "kpoints_distance",
         )
 
-        smearing_model = SmearingModel()
-        self.smearing = SmearingSettings(model=smearing_model)
+        smearing_model = SmearingConfigurationSettingsModel()
+        self.smearing = SmearingConfigurationSettingsPanel(model=smearing_model)
         model.add_model("smearing", smearing_model)
 
-        magnetization_model = MagnetizationModel()
-        self.magnetization = MagnetizationSettings(model=magnetization_model)
+        magnetization_model = MagnetizationConfigurationSettingsModel()
+        self.magnetization = MagnetizationConfigurationSettingsPanel(
+            model=magnetization_model,
+        )
         model.add_model("magnetization", magnetization_model)
 
-        hubbard_model = HubbardModel()
-        self.hubbard = HubbardSettings(model=hubbard_model)
+        hubbard_model = HubbardConfigurationSettingsModel()
+        self.hubbard = HubbardConfigurationSettingsPanel(model=hubbard_model)
         model.add_model("hubbard", hubbard_model)
 
-        pseudos_model = PseudosModel()
-        self.pseudos = PseudoSettings(model=pseudos_model)
+        pseudos_model = PseudosConfigurationSettingsModel()
+        self.pseudos = PseudosConfigurationSettingsPanel(model=pseudos_model)
         model.add_model("pseudos", pseudos_model)
 
     def render(self):

src/aiidalab_qe/app/configuration/advanced/hubbard/__init__.py

@@ -1,7 +1,7 @@
-from .hubbard import HubbardSettings
-from .model import HubbardModel
+from .hubbard import HubbardConfigurationSettingsPanel
+from .model import HubbardConfigurationSettingsModel
 
 __all__ = [
-    "HubbardSettings",
-    "HubbardModel",
+    "HubbardConfigurationSettingsModel",
+    "HubbardConfigurationSettingsPanel",
 ]

src/aiidalab_qe/app/configuration/advanced/hubbard/hubbard.py

@@ -1,13 +1,15 @@
 import ipywidgets as ipw
 
-from ..subsettings import AdvancedSubSettings
-from .model import HubbardModel
+from ..subsettings import AdvancedConfigurationSubSettingsPanel
+from .model import HubbardConfigurationSettingsModel
 
 
-class HubbardSettings(AdvancedSubSettings[HubbardModel]):
+class HubbardConfigurationSettingsPanel(
+    AdvancedConfigurationSubSettingsPanel[HubbardConfigurationSettingsModel],
+):
     identifier = "hubbard"
 
-    def __init__(self, model: HubbardModel, **kwargs):
+    def __init__(self, model: HubbardConfigurationSettingsModel, **kwargs):
         super().__init__(model, **kwargs)
 
         self._model.observe(
@@ -100,7 +102,7 @@ def _update(self, specific=""):
         if self.updated:
             return
         self._show_loading()
-        if not self._model.loaded_from_process or specific and specific != "widgets":
+        if not self._model.loaded_from_process or (specific and specific != "widgets"):
             self._model.update(specific)
         self._build_hubbard_widget()
         self._toggle_hubbard_widget()

src/aiidalab_qe/app/configuration/advanced/hubbard/model.py

@@ -9,10 +9,13 @@
 from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
 from aiidalab_qe.common.mixins import HasInputStructure
 
-from ..subsettings import AdvancedSubModel
+from ..subsettings import AdvancedCalculationSubSettingsModel
 
 
-class HubbardModel(AdvancedSubModel, HasInputStructure):
+class HubbardConfigurationSettingsModel(
+    AdvancedCalculationSubSettingsModel,
+    HasInputStructure,
+):
     dependencies = [
         "input_structure",
     ]

src/aiidalab_qe/app/configuration/advanced/magnetization/__init__.py

@@ -1,7 +1,7 @@
-from .magnetization import MagnetizationSettings
-from .model import MagnetizationModel
+from .magnetization import MagnetizationConfigurationSettingsPanel
+from .model import MagnetizationConfigurationSettingsModel
 
 __all__ = [
-    "MagnetizationModel",
-    "MagnetizationSettings",
+    "MagnetizationConfigurationSettingsModel",
+    "MagnetizationConfigurationSettingsPanel",
 ]

src/aiidalab_qe/app/configuration/advanced/magnetization/magnetization.py

@@ -1,10 +1,12 @@
 import ipywidgets as ipw
 
-from ..subsettings import AdvancedSubSettings
-from .model import MagnetizationModel
+from ..subsettings import AdvancedConfigurationSubSettingsPanel
+from .model import MagnetizationConfigurationSettingsModel
 
 
-class MagnetizationSettings(AdvancedSubSettings[MagnetizationModel]):
+class MagnetizationConfigurationSettingsPanel(
+    AdvancedConfigurationSubSettingsPanel[MagnetizationConfigurationSettingsModel],
+):
     """Widget to set the type of magnetization used in the calculation:
     1) Tot_magnetization: Total majority spin charge - minority spin charge.
     2) Starting magnetization: Starting spin polarization on atomic type 'i' in a spin polarized (LSDA or noncollinear/spin-orbit) calculation.
@@ -20,7 +22,7 @@ class MagnetizationSettings(AdvancedSubSettings[MagnetizationModel]):
 
     identifier = "magnetization"
 
-    def __init__(self, model: MagnetizationModel, **kwargs):
+    def __init__(self, model: MagnetizationConfigurationSettingsModel, **kwargs):
         super().__init__(model, **kwargs)
 
         self._model.observe(
@@ -111,7 +113,7 @@ def _update(self, specific=""):
         if self.updated:
             return
         self._show_loading()
-        if not self._model.loaded_from_process or specific and specific != "widgets":
+        if not self._model.loaded_from_process or (specific and specific != "widgets"):
             self._model.update(specific)
         self._build_kinds_widget()
         self._switch_widgets()

src/aiidalab_qe/app/configuration/advanced/magnetization/model.py

@@ -4,10 +4,13 @@
 
 from aiidalab_qe.common.mixins import HasInputStructure
 
-from ..subsettings import AdvancedSubModel
+from ..subsettings import AdvancedCalculationSubSettingsModel
 
 
-class MagnetizationModel(AdvancedSubModel, HasInputStructure):
+class MagnetizationConfigurationSettingsModel(
+    AdvancedCalculationSubSettingsModel,
+    HasInputStructure,
+):
     dependencies = [
         "input_structure",
         "electronic_type",