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Create QeApp class as the entry point of the app
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,210 +1,52 @@ | ||
| """The main widget that shows the application in the Jupyter notebook. | ||
| """The main app that shows the application in the Jupyter notebook. | ||
| Authors: AiiDAlab team | ||
| """ | ||
|
|
||
| import ipywidgets as ipw | ||
| import traitlets as tl | ||
| from IPython.display import Javascript, display | ||
|
|
||
| from aiida.orm import load_node | ||
| from aiida.orm.utils.serialize import deserialize_unsafe | ||
| from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep | ||
| from aiidalab_qe.app.configuration.model import ConfigurationStepModel | ||
| from aiidalab_qe.app.result import ViewQeAppWorkChainStatusAndResultsStep | ||
| from aiidalab_qe.app.result.model import ResultsStepModel | ||
| from aiidalab_qe.app.structure import StructureSelectionStep | ||
| from aiidalab_qe.app.structure.model import StructureStepModel | ||
| from aiidalab_qe.app.submission import SubmitQeAppWorkChainStep | ||
| from aiidalab_qe.app.submission.model import SubmissionStepModel | ||
| from aiidalab_qe.common.infobox import InAppGuide | ||
| from aiidalab_qe.common.widgets import LoadingWidget, QeWizardStep | ||
| from aiidalab_widgets_base import WizardAppWidget | ||
|
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||
|
|
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| class App(ipw.VBox): | ||
| """The main widget that combines all the application steps together.""" | ||
|
|
||
| # The PK or UUID of the work chain node. | ||
| process = tl.Union([tl.Unicode(), tl.Int()], allow_none=True) | ||
|
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||
| def __init__(self, qe_auto_setup=True): | ||
| # Initialize the models | ||
| self.structure_model = StructureStepModel() | ||
| self.configure_model = ConfigurationStepModel() | ||
| self.submit_model = SubmissionStepModel() | ||
| self.results_model = ResultsStepModel() | ||
|
|
||
| # Create the application steps | ||
| self.structure_step = StructureSelectionStep( | ||
| model=self.structure_model, | ||
| auto_advance=True, | ||
| ) | ||
| self.configure_step = ConfigureQeAppWorkChainStep( | ||
| model=self.configure_model, | ||
| auto_advance=True, | ||
| ) | ||
| self.submit_step = SubmitQeAppWorkChainStep( | ||
| model=self.submit_model, | ||
| auto_advance=True, | ||
| qe_auto_setup=qe_auto_setup, | ||
| ) | ||
| self.results_step = ViewQeAppWorkChainStatusAndResultsStep( | ||
| model=self.results_model, | ||
| ) | ||
|
|
||
| # Wizard step observations | ||
| ipw.dlink( | ||
| (self.structure_step, "state"), | ||
| (self.configure_step, "previous_step_state"), | ||
| ) | ||
| self.structure_model.observe( | ||
| self._on_structure_confirmation_change, | ||
| "confirmed", | ||
| ) | ||
| ipw.dlink( | ||
| (self.configure_step, "state"), | ||
| (self.submit_step, "previous_step_state"), | ||
| ) | ||
| self.configure_model.observe( | ||
| self._on_configuration_confirmation_change, | ||
| "confirmed", | ||
| ) | ||
| ipw.dlink( | ||
| (self.submit_step, "state"), | ||
| (self.results_step, "previous_step_state"), | ||
| ) | ||
| self.submit_model.observe( | ||
| self._on_submission, | ||
| "confirmed", | ||
| ) | ||
|
|
||
| # Add the application steps to the application | ||
| self._wizard_app_widget = WizardAppWidget( | ||
| steps=[ | ||
| ("Select structure", self.structure_step), | ||
| ("Configure workflow", self.configure_step), | ||
| ("Choose computational resources", self.submit_step), | ||
| ("Status & results", self.results_step), | ||
| ] | ||
| ) | ||
| self._wizard_app_widget.observe( | ||
| self._on_step_change, | ||
| "selected_index", | ||
| ) | ||
|
|
||
| # Hide the header | ||
| self._wizard_app_widget.children[0].layout.display = "none" # type: ignore | ||
|
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| self._process_loading_message = LoadingWidget( | ||
| message="Loading process", | ||
| layout=ipw.Layout(display="none"), | ||
| ) | ||
|
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||
| super().__init__( | ||
| children=[ | ||
| InAppGuide(identifier="guide-header"), | ||
| self._process_loading_message, | ||
| self._wizard_app_widget, | ||
| InAppGuide(identifier="post-guide"), | ||
| ] | ||
| ) | ||
|
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||
| self._wizard_app_widget.selected_index = None | ||
|
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| self.structure_step.state = QeWizardStep.State.READY | ||
|
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| self._update_blockers() | ||
|
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| @property | ||
| def steps(self): | ||
| return self._wizard_app_widget.steps | ||
|
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||
| @tl.observe("process") | ||
| def _on_process_change(self, change): | ||
| self._update_from_process(change["new"]) | ||
|
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||
| def _on_new_workchain_button_click(self, _): | ||
| display(Javascript("window.open('./qe.ipynb', '_blank')")) | ||
|
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||
| def _on_step_change(self, change): | ||
| if (step_index := change["new"]) is not None: | ||
| self._render_step(step_index) | ||
|
|
||
| def _on_structure_confirmation_change(self, _): | ||
| self._update_configuration_step() | ||
| self._update_blockers() | ||
|
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||
| def _on_configuration_confirmation_change(self, _): | ||
| self._update_submission_step() | ||
| self._update_blockers() | ||
|
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| def _on_submission(self, _): | ||
| self._update_results_step() | ||
| self._lock_app() | ||
|
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| def _render_step(self, step_index): | ||
| step: QeWizardStep = self.steps[step_index][1] | ||
| step.render() | ||
|
|
||
| def _update_configuration_step(self): | ||
| if self.structure_model.confirmed: | ||
| self.configure_model.input_structure = self.structure_model.input_structure | ||
| else: | ||
| self.configure_model.input_structure = None | ||
|
|
||
| def _update_submission_step(self): | ||
| if self.configure_model.confirmed: | ||
| self.submit_model.input_structure = self.structure_model.input_structure | ||
| self.submit_model.input_parameters = self.configure_model.get_model_state() | ||
| else: | ||
| self.submit_model.input_structure = None | ||
| self.submit_model.input_parameters = {} | ||
|
|
||
| def _update_results_step(self): | ||
| ipw.dlink( | ||
| (self.submit_model, "process_node"), | ||
| (self.results_model, "process_uuid"), | ||
| lambda node: node.uuid if node is not None else None, | ||
| ) | ||
|
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||
| def _lock_app(self): | ||
| for model in ( | ||
| self.structure_model, | ||
| self.configure_model, | ||
| self.submit_model, | ||
| ): | ||
| model.unobserve_all("confirmed") | ||
|
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||
| def _update_blockers(self): | ||
| self.submit_model.external_submission_blockers = [ | ||
| f"Unsaved changes in the <b>{title}</b> step. Please confirm the changes before submitting." | ||
| for title, step in self.steps[:2] | ||
| if not step.is_saved() | ||
| ] | ||
|
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||
| def _update_from_process(self, pk): | ||
| if pk is None: | ||
| self._wizard_app_widget.reset() | ||
| self._wizard_app_widget.selected_index = 0 | ||
| else: | ||
| self._show_process_loading_message() | ||
| process_node = load_node(pk) | ||
| self.structure_model.input_structure = process_node.inputs.structure | ||
| self.structure_model.confirm() | ||
| parameters = process_node.base.extras.get("ui_parameters", {}) | ||
| if parameters and isinstance(parameters, str): | ||
| parameters = deserialize_unsafe(parameters) | ||
| self.configure_model.set_model_state(parameters) | ||
| self.configure_model.confirm() | ||
| self.submit_model.process_node = process_node | ||
| self.submit_model.set_model_state(parameters) | ||
| self.submit_model.confirm() | ||
| self._wizard_app_widget.selected_index = 3 | ||
| self._hide_process_loading_message() | ||
|
|
||
| def _show_process_loading_message(self): | ||
| self._process_loading_message.layout.display = "flex" | ||
|
|
||
| def _hide_process_loading_message(self): | ||
| self._process_loading_message.layout.display = "none" | ||
| from pathlib import Path | ||
|
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||
| from IPython.display import display | ||
|
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| from aiidalab_qe.app.static import styles | ||
| from aiidalab_qe.app.wizard_app import WizardApp | ||
| from aiidalab_qe.app.wrapper import AppWrapperContoller, AppWrapperModel, AppWrapperView | ||
| from aiidalab_widgets_base.bug_report import ( | ||
| install_create_github_issue_exception_handler, | ||
| ) | ||
| from aiidalab_widgets_base.utils.loaders import load_css | ||
|
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||
|
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||
| class QeApp: | ||
| def __init__(self, process=None, bug_report_url=None): | ||
| """Initialize the AiiDAlab QE application with the necessary setup.""" | ||
| self._load_styles() | ||
|
|
||
| # Initialize MVC components | ||
| self.model = AppWrapperModel() | ||
| self.view = AppWrapperView() | ||
| display(self.view) | ||
|
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||
| # Set up bug report handling (if a URL is provided) | ||
| if bug_report_url: | ||
| install_create_github_issue_exception_handler( | ||
| self.view.output, | ||
| url=bug_report_url, | ||
| labels=("bug", "automated-report"), | ||
| ) | ||
|
|
||
| # setup UI controls | ||
| self.controller = AppWrapperContoller(self.model, self.view) | ||
| self.controller.enable_controls() | ||
| self.process = process | ||
|
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||
| def _load_styles(self): | ||
| """Load CSS styles from the static directory.""" | ||
| load_css(css_path=Path(styles.__file__).parent) | ||
|
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| def load(self): | ||
| """Initialize the WizardApp and integrate the app into the main view.""" | ||
| self.app = WizardApp(qe_auto_setup=True) | ||
| self.view.main.children = [self.app] | ||
| # load a previous calculation if it is provided | ||
| if self.process: | ||
| self.app.process = self.process |
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