Add layer of abstraction in Panel classes

src/aiidalab_qe/app/configuration/__init__.py

@@ -10,11 +10,11 @@
 
 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 CalculationSettingsModel, CalculationSettingsPanel
 from aiidalab_widgets_base import WizardAppWidgetStep
 
-from .advanced import AdvancedModel, AdvancedSettings
-from .basic import WorkChainModel, WorkChainSettings
+from .advanced import AdvancedCalculationSettingsModel, AdvancedCalculationSettingsPanel
+from .basic import BasicCalculationSettingsModel, BasicCalculationSettingsPanel
 from .model import ConfigurationStepModel
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
@@ -56,12 +56,12 @@ def __init__(self, model: ConfigurationStepModel, **kwargs):
             """,
         )
 
-        workchain_model = WorkChainModel()
-        self.workchain_settings = WorkChainSettings(model=workchain_model)
+        workchain_model = BasicCalculationSettingsModel()
+        self.workchain_settings = BasicCalculationSettingsPanel(model=workchain_model)
         self._model.add_model("workchain", workchain_model)
 
-        advanced_model = AdvancedModel()
-        self.advanced_settings = AdvancedSettings(model=advanced_model)
+        advanced_model = AdvancedCalculationSettingsModel()
+        self.advanced_settings = AdvancedCalculationSettingsPanel(model=advanced_model)
         self._model.add_model("advanced", advanced_model)
 
         self.settings = {
@@ -71,7 +71,7 @@ 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 +178,7 @@ 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: CalculationSettingsPanel = self.tabs.children[tab_index]  # type: ignore
         tab.render()
         tab.update()
 
@@ -214,15 +214,16 @@ 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():
             for key in ("panel", "model"):
                 if key not in entry:
                     raise ValueError(f"Entry {identifier} is missing the '{key}' key")
+
             panel = entry["panel"]
-            model: SettingsModel = entry["model"]()
+            model: CalculationSettingsModel = entry["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 AdvancedCalculationSettingsPanel
+from .model import AdvancedCalculationSettingsModel
 
 __all__ = [
-    "AdvancedModel",
-    "AdvancedSettings",
+    "AdvancedCalculationSettingsModel",
+    "AdvancedCalculationSettingsPanel",
 ]

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

@@ -5,20 +5,25 @@
 
 import ipywidgets as ipw
 
-from aiidalab_qe.common.panel import SettingsPanel
+from aiidalab_qe.common.panel import CalculationSettingsPanel
 
-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 HubbardCalculationSettingsModel, HubbardCalculationSettingsPanel
+from .magnetization import (
+    MagnetizationCalculationSettingsModel,
+    MagnetizationCalculationSettingsPanel,
+)
+from .model import AdvancedCalculationSettingsModel
+from .pseudos import PseudoCalculationSettingsPanel, PseudosCalculationSettingsModel
+from .smearing import SmearingCalculationSettingsModel, SmearingCalculationSettingsPanel
 
 
-class AdvancedSettings(SettingsPanel[AdvancedModel]):
+class AdvancedCalculationSettingsPanel(
+    CalculationSettingsPanel[AdvancedCalculationSettingsModel],
+):
     title = "Advanced Settings"
     identifier = "advanced"
 
-    def __init__(self, model: AdvancedModel, **kwargs):
+    def __init__(self, model: AdvancedCalculationSettingsModel, **kwargs):
         super().__init__(
             model=model,
             layout={"justify_content": "space-between", **kwargs.get("layout", {})},
@@ -42,20 +47,22 @@ def __init__(self, model: AdvancedModel, **kwargs):
             "kpoints_distance",
         )
 
-        smearing_model = SmearingModel()
-        self.smearing = SmearingSettings(model=smearing_model)
+        smearing_model = SmearingCalculationSettingsModel()
+        self.smearing = SmearingCalculationSettingsPanel(model=smearing_model)
         model.add_model("smearing", smearing_model)
 
-        magnetization_model = MagnetizationModel()
-        self.magnetization = MagnetizationSettings(model=magnetization_model)
+        magnetization_model = MagnetizationCalculationSettingsModel()
+        self.magnetization = MagnetizationCalculationSettingsPanel(
+            model=magnetization_model,
+        )
         model.add_model("magnetization", magnetization_model)
 
-        hubbard_model = HubbardModel()
-        self.hubbard = HubbardSettings(model=hubbard_model)
+        hubbard_model = HubbardCalculationSettingsModel()
+        self.hubbard = HubbardCalculationSettingsPanel(model=hubbard_model)
         model.add_model("hubbard", hubbard_model)
 
-        pseudos_model = PseudosModel()
-        self.pseudos = PseudoSettings(model=pseudos_model)
+        pseudos_model = PseudosCalculationSettingsModel()
+        self.pseudos = PseudoCalculationSettingsPanel(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 HubbardCalculationSettingsPanel
+from .model import HubbardCalculationSettingsModel
 
 __all__ = [
-    "HubbardSettings",
-    "HubbardModel",
+    "HubbardCalculationSettingsModel",
+    "HubbardCalculationSettingsPanel",
 ]

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 AdvancedCalculationSubSettings
+from .model import HubbardCalculationSettingsModel
 
 
-class HubbardSettings(AdvancedSubSettings[HubbardModel]):
+class HubbardCalculationSettingsPanel(
+    AdvancedCalculationSubSettings[HubbardCalculationSettingsModel],
+):
     identifier = "hubbard"
 
-    def __init__(self, model: HubbardModel, **kwargs):
+    def __init__(self, model: HubbardCalculationSettingsModel, **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 HubbardCalculationSettingsModel(
+    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 MagnetizationCalculationSettingsPanel
+from .model import MagnetizationCalculationSettingsModel
 
 __all__ = [
-    "MagnetizationModel",
-    "MagnetizationSettings",
+    "MagnetizationCalculationSettingsModel",
+    "MagnetizationCalculationSettingsPanel",
 ]

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 AdvancedCalculationSubSettings
+from .model import MagnetizationCalculationSettingsModel
 
 
-class MagnetizationSettings(AdvancedSubSettings[MagnetizationModel]):
+class MagnetizationCalculationSettingsPanel(
+    AdvancedCalculationSubSettings[MagnetizationCalculationSettingsModel],
+):
     """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: MagnetizationCalculationSettingsModel, **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 MagnetizationCalculationSettingsModel(
+    AdvancedCalculationSubSettingsModel,
+    HasInputStructure,
+):
     dependencies = [
         "input_structure",
         "electronic_type",

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

@@ -13,23 +13,23 @@
 from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.common.mixins import HasInputStructure, HasModels
-from aiidalab_qe.common.panel import SettingsModel
+from aiidalab_qe.common.panel import CalculationSettingsModel
 from aiidalab_qe.setup.pseudos import PseudoFamily
 
-from .subsettings import AdvancedSubModel
+from .subsettings import AdvancedCalculationSubSettingsModel
 
 if t.TYPE_CHECKING:
-    from .hubbard.hubbard import HubbardModel
-    from .magnetization import MagnetizationModel
-    from .pseudos.pseudos import PseudosModel
-    from .smearing import SmearingModel
+    from .hubbard.hubbard import HubbardCalculationSettingsModel
+    from .magnetization import MagnetizationCalculationSettingsModel
+    from .pseudos.pseudos import PseudosCalculationSettingsModel
+    from .smearing import SmearingCalculationSettingsModel
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
 
 
-class AdvancedModel(
-    SettingsModel,
-    HasModels[AdvancedSubModel],
+class AdvancedCalculationSettingsModel(
+    CalculationSettingsModel,
+    HasModels[AdvancedCalculationSubSettingsModel],
     HasInputStructure,
 ):
     dependencies = [
@@ -115,15 +115,15 @@ def get_model_state(self):
             "kpoints_distance": self.kpoints_distance,
         }
 
-        hubbard: HubbardModel = self.get_model("hubbard")  # type: ignore
+        hubbard: HubbardCalculationSettingsModel = self.get_model("hubbard")  # type: ignore
         if hubbard.is_active:
             parameters["hubbard_parameters"] = {"hubbard_u": hubbard.parameters}
             if hubbard.has_eigenvalues:
                 parameters["pw"]["parameters"]["SYSTEM"] |= {
                     "starting_ns_eigenvalue": hubbard.get_active_eigenvalues()
                 }
 
-        pseudos: PseudosModel = self.get_model("pseudos")  # type: ignore
+        pseudos: PseudosCalculationSettingsModel = self.get_model("pseudos")  # type: ignore
         parameters["pseudo_family"] = pseudos.family
         if pseudos.dictionary:
             parameters["pw"]["pseudos"] = pseudos.dictionary
@@ -138,14 +138,16 @@ def get_model_state(self):
                 self.dftd3_version[self.van_der_waals]
             )
 
-        smearing: SmearingModel = self.get_model("smearing")  # type: ignore
+        smearing: SmearingCalculationSettingsModel = self.get_model("smearing")  # type: ignore
         if self.electronic_type == "metal":
             # smearing type setting
             parameters["pw"]["parameters"]["SYSTEM"]["smearing"] = smearing.type
             # smearing degauss setting
             parameters["pw"]["parameters"]["SYSTEM"]["degauss"] = smearing.degauss
 
-        magnetization: MagnetizationModel = self.get_model("magnetization")  # type: ignore
+        magnetization: MagnetizationCalculationSettingsModel = self.get_model(
+            "magnetization"
+        )  # type: ignore
         if self.spin_type == "collinear":
             parameters["initial_magnetic_moments"] = magnetization.moments
 
@@ -175,7 +177,7 @@ def get_model_state(self):
         return parameters
 
     def set_model_state(self, parameters):
-        pseudos: PseudosModel = self.get_model("pseudos")  # type: ignore
+        pseudos: PseudosCalculationSettingsModel = self.get_model("pseudos")  # type: ignore
         if "pseudo_family" in parameters:
             pseudo_family = PseudoFamily.from_string(parameters["pseudo_family"])
             library = pseudo_family.library
@@ -194,7 +196,9 @@ def set_model_state(self, parameters):
         if (pw_parameters := parameters.get("pw", {}).get("parameters")) is not None:
             self._set_pw_parameters(pw_parameters)
 
-        magnetization: MagnetizationModel = self.get_model("magnetization")  # type: ignore
+        magnetization: MagnetizationCalculationSettingsModel = self.get_model(
+            "magnetization"
+        )  # type: ignore
         if magnetic_moments := parameters.get("initial_magnetic_moments"):
             if isinstance(magnetic_moments, (int, float)):
                 magnetic_moments = [magnetic_moments]
@@ -207,7 +211,7 @@ def set_model_state(self, parameters):
                 )
             magnetization.moments = magnetic_moments
 
-        hubbard: HubbardModel = self.get_model("hubbard")  # type: ignore
+        hubbard: HubbardCalculationSettingsModel = self.get_model("hubbard")  # type: ignore
         if parameters.get("hubbard_parameters"):
             hubbard.is_active = True
             hubbard.parameters = parameters["hubbard_parameters"]["hubbard_u"]
@@ -238,7 +242,7 @@ def reset(self):
     def _get_default(self, trait):
         return self._defaults.get(trait, self.traits()[trait].default_value)
 
-    def _link_model(self, model: AdvancedSubModel):
+    def _link_model(self, model: AdvancedCalculationSubSettingsModel):
         ipw.dlink(
             (self, "loaded_from_process"),
             (model, "loaded_from_process"),
@@ -322,13 +326,15 @@ def _set_pw_parameters(self, pw_parameters):
             system_params.get("vdw_corr", "none"),
         )
 
-        smearing: SmearingModel = self.get_model("smearing")  # type: ignore
+        smearing: SmearingCalculationSettingsModel = self.get_model("smearing")  # type: ignore
         if "degauss" in system_params:
             smearing.degauss = system_params["degauss"]
 
         if "smearing" in system_params:
             smearing.type = system_params["smearing"]
 
-        magnetization: MagnetizationModel = self.get_model("magnetization")  # type: ignore
+        magnetization: MagnetizationCalculationSettingsModel = self.get_model(
+            "magnetization"
+        )  # type: ignore
         if "tot_magnetization" in system_params:
             magnetization.type = "tot_magnetization"