[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

src/aiidalab_qe/app/submission/__init__.py

@@ -10,6 +10,7 @@
 
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
+from aiidalab_qe.common.code import CodeModel, PluginCodes, PwCodeModel
 from aiidalab_qe.common.panel import SettingsModel, SettingsPanel
 from aiidalab_qe.common.setup_codes import QESetupWidget
 from aiidalab_qe.common.setup_pseudos import PseudosInstallWidget
@@ -19,9 +20,8 @@
 )
 from aiidalab_widgets_base import WizardAppWidgetStep
 
-from aiidalab_qe.common.code import CodeModel, PluginCodes, PwCodeModel
-from .model import SubmissionStepModel
 from .basic import BasicCodeModel, BasicCodeSettings
+from .model import SubmissionStepModel
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
 
@@ -99,15 +99,13 @@ def __init__(self, model: SubmissionStepModel, qe_auto_setup=True, **kwargs):
         }
         self._fetch_plugin_settings()
 
-
         self._install_sssp(qe_auto_setup)
         self._set_up_qe(qe_auto_setup)
 
     def render(self):
         if self.rendered:
             return
 
-
         self.process_label = ipw.Text(
             description="Label:",
             layout=ipw.Layout(width="auto", indent="0px"),
@@ -210,7 +208,7 @@ def reset(self):
     @tl.observe("previous_step_state")
     def _on_previous_step_state_change(self, _):
         self._update_state()
-    
+
     def _on_tab_change(self, change):
         if (tab_index := change["new"]) is None:
             return
@@ -226,10 +224,10 @@ def _on_input_parameters_change(self, _):
         self._update_tabs()
         self._model.update_process_label()
         self._model.update_submission_blockers()
-    
+
     def _on_plugin_submission_blockers_change(self, _):
         self._model.update_submission_blockers()
-    
+
     def _on_plugin_submission_warning_messages_change(self, _):
         print("plugin submission warning messages change")
         self._model.update_submission_warnings()
@@ -364,4 +362,4 @@ def toggle_plugin(change, identifier=identifier, model=model):
             self.settings[identifier] = panel(
                 identifier=identifier,
                 model=model,
-            )
+            )

src/aiidalab_qe/app/submission/basic/model.py

@@ -1,23 +1,25 @@
 from __future__ import annotations
 
+import os
 
 import traitlets as tl
-import os
 
 from aiida import orm
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
-from aiidalab_qe.common.panel import SettingsModel
-from aiidalab_qe.common.code import CodeModel, PluginCodes, PwCodeModel
+from aiidalab_qe.common.code import CodeModel, PwCodeModel
 from aiidalab_qe.common.mixins import HasInputStructure
+from aiidalab_qe.common.panel import SettingsModel
 from aiidalab_qe.common.widgets import (
     QEAppComputationalResourcesWidget,
 )
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
 
-class BasicCodeModel(SettingsModel,
+
+class BasicCodeModel(
+    SettingsModel,
     HasInputStructure,
-    ):
+):
     """Model for the basic code setting."""
 
     dependencies = [
@@ -28,14 +30,14 @@ class BasicCodeModel(SettingsModel,
     input_parameters = tl.Dict()
 
     codes = tl.Dict(
-            key_trait=tl.Unicode(),  # code name
-            value_trait=tl.Instance(CodeModel),  # code metadata
-        )
+        key_trait=tl.Unicode(),  # code name
+        value_trait=tl.Instance(CodeModel),  # code metadata
+    )
     # this is a copy of the codes trait, which is used to trigger the update of the plugin
     basic_codes = tl.Dict(
-            key_trait=tl.Unicode(),  # code name
-            value_trait=tl.Instance(CodeModel),  # code metadata
-        )
+        key_trait=tl.Unicode(),  # code name
+        value_trait=tl.Instance(CodeModel),  # code metadata
+    )
 
     plugin_mapping = tl.Dict(
         key_trait=tl.Unicode(),  # plugin identifier
@@ -94,23 +96,25 @@ def add_code(self, identifier: str, code: CodeModel) -> CodeModel | None:
         name = default_calc_job_plugin.split(".")[-1]
         if default_calc_job_plugin not in self.codes:
             if default_calc_job_plugin == "quantumespresso.pw":
-                code_model = PwCodeModel(name=name,
-                                         description=name, 
-                                         default_calc_job_plugin=default_calc_job_plugin,
-                                      )
+                code_model = PwCodeModel(
+                    name=name,
+                    description=name,
+                    default_calc_job_plugin=default_calc_job_plugin,
+                )
             else:
-                code_model = CodeModel(name=name,
-                                   description=name, 
-                                   default_calc_job_plugin=default_calc_job_plugin,
-                                )
+                code_model = CodeModel(
+                    name=name,
+                    description=name,
+                    default_calc_job_plugin=default_calc_job_plugin,
+                )
             self.codes[default_calc_job_plugin] = code_model
             return code_model
         # update the plugin mapping to keep track of which codes are associated with which plugins
         if identifier not in self.plugin_mapping:
             self.plugin_mapping[identifier] = [default_calc_job_plugin]
         else:
             self.plugin_mapping[identifier].append(default_calc_job_plugin)
-            
+
     def get_code(self, name) -> CodeModel | None:
         if name in self.codes:  # type: ignore
             return self.codes[name]  # type: ignore
@@ -140,7 +144,6 @@ def update_submission_blockers(self):
         self.submission_blockers = list(self._check_submission_blockers())
 
     def _check_submission_blockers(self):
-
         # No pw code selected (this is ignored while the setup process is running).
         pw_code = self._model.get_code("quantumespresso.pw")
         if pw_code and not pw_code.selected and not self.installing_qe:
@@ -166,7 +169,6 @@ def _check_submission_blockers(self):
                 yield (
                     f"Error: hi, plugin developer, please use the QEAppComputationalResourcesWidget from aiidalab_qe.common.widgets for code {name}."
                 )
-
 
     def check_resources(self):
         pw_code = self.get_code("quantumespresso.pw")
@@ -250,7 +252,6 @@ def check_resources(self):
                 message=alert_message,
             )
         )
-
 
     def _estimate_min_cpus(
         self,

src/aiidalab_qe/app/submission/basic/setting.py

@@ -6,19 +6,17 @@
 from __future__ import annotations
 
 import ipywidgets as ipw
-import traitlets as tl
 
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
-from aiidalab_qe.common.setup_codes import QESetupWidget
-from aiidalab_qe.common.setup_pseudos import PseudosInstallWidget
+from aiidalab_qe.common.code import CodeModel, PluginCodes, PwCodeModel
+from aiidalab_qe.common.panel import SettingsPanel
 from aiidalab_qe.common.widgets import (
     LoadingWidget,
     PwCodeResourceSetupWidget,
     QEAppComputationalResourcesWidget,
 )
-from aiidalab_qe.common.code import CodeModel, PluginCodes, PwCodeModel
-from aiidalab_qe.common.panel import SettingsPanel
+
 from .model import BasicCodeModel
 
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
@@ -28,7 +26,6 @@ class BasicCodeSettings(SettingsPanel[BasicCodeModel]):
     title = "Basic"
     identifier = "basic"
 
-
     def __init__(self, model: BasicCodeModel, **kwargs):
         super().__init__(model, **kwargs)
         self._set_up_codes()
@@ -71,7 +68,7 @@ def reset(self):
 
     def _on_input_parameters_change(self, _):
         self._model.update_active_codes()
-    
+
     def _on_input_structure_change(self, _):
         self._model.check_resources()
 
@@ -80,7 +77,7 @@ def _on_code_activation_change(self, change):
 
     def _on_code_selection_change(self, _):
         """"""
-        #TODO: update the selected code in the input parameters
+        # TODO: update the selected code in the input parameters
         # self._model.update_submission_blockers()
 
     def _on_pw_code_resource_change(self, _):
@@ -93,7 +90,6 @@ def _on_code_resource_change(self, _):
         self._model.basic_codes = self._model.get_model_state()["codes"]
 
     def _set_up_codes(self):
-
         codes: PluginCodes = {
             "dft": {
                 "pw": PwCodeModel(
@@ -193,11 +189,23 @@ def _render_code_widget(
             )
             code_model.observe(
                 self._on_pw_code_resource_change,
-                ["num_cpus", "num_nodes", "ntasks_per_node", "cpus_per_task", "max_wallclock_seconds"],
+                [
+                    "num_cpus",
+                    "num_nodes",
+                    "ntasks_per_node",
+                    "cpus_per_task",
+                    "max_wallclock_seconds",
+                ],
             )
         code_model.observe(
             self._on_code_resource_change,
-            ["num_cpus", "num_nodes", "ntasks_per_node", "cpus_per_task", "max_wallclock_seconds"],
+            [
+                "num_cpus",
+                "num_nodes",
+                "ntasks_per_node",
+                "cpus_per_task",
+                "max_wallclock_seconds",
+            ],
         )
         code_widgets = self.code_widgets_container.children[:-1]  # type: ignore
         self.code_widgets_container.children = [*code_widgets, code_widget]

src/aiidalab_qe/app/submission/model.py

@@ -1,7 +1,5 @@
 from __future__ import annotations
 
-import os
-import typing as t
 from copy import deepcopy
 
 import ipywidgets as ipw
@@ -14,11 +12,8 @@
 from aiidalab_qe.common.mixins import Confirmable, HasInputStructure, HasModels
 from aiidalab_qe.common.mvc import Model
 from aiidalab_qe.common.panel import SettingsModel
-from aiidalab_qe.common.widgets import QEAppComputationalResourcesWidget
 from aiidalab_qe.workflows import QeAppWorkChain
 
-from aiidalab_qe.common.code import CodeModel, CodesDict
-
 DEFAULT: dict = DEFAULT_PARAMETERS  # type: ignore
 
 
@@ -77,11 +72,10 @@ def confirm(self):
         # Once submitted, nothing should unconfirm the model!
         self.unobserve_all("confirmed")
 
-
     def refresh_codes(self):
         for _, model in self.get_models():
             model.refresh_codes()
-    
+
     def update_active_models(self):
         for identifier, model in self.get_models():
             if identifier in ["basic"]:
@@ -124,7 +118,7 @@ def update_submission_blockers(self):
             if hasattr(model, "submission_blockers"):
                 submission_blockers += model.submission_blockers
         self.internal_submission_blockers = submission_blockers
-    
+
     def update_submission_warnings(self):
         submission_warning_messages = self._check_submission_warnings()
         for _, model in self.get_models():
@@ -176,13 +170,12 @@ def set_model_state(self, parameters):
                 if parameters.get(identifier):
                     model.set_model_state(parameters[identifier])
                     model.loaded_from_process = True
-        
+
         if self.process_node:
             self.process_label = self.process_node.label
             self.process_description = self.process_node.description
             self.loaded_from_process = True
 
-
     def get_selected_codes(self) -> dict[str, dict]:
         return {
             name: code_model.get_model_state()
@@ -269,8 +262,7 @@ def _check_submission_blockers(self):
         # SSSP library not installed
         if not self.sssp_installed:
             yield "The SSSP library is not installed."
-    
+
     def _check_submission_warnings(self):
         """Check for any warnings that should be displayed to the user."""
         return ""
-

src/aiidalab_qe/common/code/model.py

@@ -4,7 +4,10 @@
 from aiida import orm
 from aiida.common import NotExistent
 from aiidalab_qe.common.mvc import Model
-from aiidalab_qe.common.widgets import QEAppComputationalResourcesWidget, PwCodeResourceSetupWidget
+from aiidalab_qe.common.widgets import (
+    PwCodeResourceSetupWidget,
+    QEAppComputationalResourcesWidget,
+)
 
 
 class CodeModel(Model):
@@ -122,7 +125,6 @@ class PwCodeModel(CodeModel):
     override = tl.Bool(False)
     npool = tl.Int(1)
 
-
     def __init__(
         self,
         *,

src/aiidalab_qe/plugins/bands/__init__.py

@@ -1,11 +1,11 @@
 # from aiidalab_qe.bands.result import Result
 from aiidalab_qe.common.panel import SettingsOutline
 
+from .code import BandsCodeModel, BandsCodeSettings
 from .model import BandsModel
 from .result import BandsResults, BandsResultsModel
 from .setting import BandsSettings
 from .workchain import workchain_and_builder
-from .code import BandsCodeModel, BandsCodeSettings
 
 
 class BandsOutline(SettingsOutline):