(PR #41) Redesign Aurora package structure

This PR represents the first step of a redesign of package modules and their interoperability. Here, modules have been repackaged to better represent the upcoming redesign.

- Models were placed under the common module
- The experiment submission widget was renamed to ExperimentBuilder and moved to root under the experiment module
- Sample selection, protocol construction, and tomato settings widgets were added to the experiment module as submodule
- The manage samples widget was placed under a InventoryManager wrapper and moved to root under the inventory module
- The results visualizer widget was moved to root under the visualizer module

aurora/experiment/__init__.py

@@ -0,0 +1,5 @@
+from .submit_experiment import ExperimentBuilder
+
+__all__ = [
+ "ExperimentBuilder",
+]

aurora/interface/sample/from_id.py → aurora/experiment/samples/from_id.py

@@ -6,7 +6,7 @@
 from aiida_aurora.schemas.utils import (dict_to_formatted_json,
  remove_empties_from_dict_decorator)
 
-from aurora.models.battery_experiment import BatteryExperimentModel
+from aurora.common.models.battery_experiment import BatteryExperimentModel
 
 
 class SampleFromId(ipw.VBox):

aurora/interface/menus/submit_experiment.py → aurora/experiment/submit_experiment.py

@@ -5,12 +5,12 @@
 from aiida_aurora.schemas.battery import BatterySample
 from aiida_aurora.schemas.utils import dict_to_formatted_json
 
+from aurora.common.models import AvailableSamplesModel, BatteryExperimentModel
 from aurora.engine import submit_experiment
-from aurora.interface.cycling import CyclingCustom, CyclingStandard
-from aurora.interface.sample import (SampleFromId, SampleFromRecipe,
- SampleFromSpecs)
-from aurora.interface.tomato import TomatoSettings
-from aurora.models import AvailableSamplesModel, BatteryExperimentModel
+
+from .protocols import CyclingCustom, CyclingStandard
+from .samples import SampleFromId, SampleFromRecipe, SampleFromSpecs
+from .tomato import TomatoSettings
 
 CODE_NAME = "ketchup-0.2rc2"
 

aurora/inventory/__init__.py

@@ -0,0 +1,5 @@
+from .manager import InventoryManager
+
+__all__ = [
+ "InventoryManager",
+]

aurora/inventory/manager.py

@@ -0,0 +1,22 @@
+import ipywidgets as ipw
+
+from .samples import ManageSamplesMenu
+
+
+class InventoryManager(ipw.VBox):
+ """
+ An inventory manager of experiment components. Includes managing
+ samples, groups, specs, and protocols.
+ """
+
+ def __init__(self) -> None:
+ """docstring"""
+
+ samples_manager = ManageSamplesMenu()
+
+ super().__init__(
+ layout={},
+ children=[
+ samples_manager,
+ ],
+ )

aurora/inventory/samples/__init__.py

@@ -0,0 +1,5 @@
+from .manage_samples import ManageSamplesMenu
+
+__all__ = [
+ "ManageSamplesMenu",
+]

aurora/interface/menus/manage_samples.py → aurora/inventory/samples/manage_samples.py

@@ -3,8 +3,9 @@
 import ipywidgets as ipw
 from ipyfilechooser import FileChooser
 
-from aurora.interface.sample.sample_filter import SampleFilterWidget
-from aurora.models import AvailableSamplesModel, BatteryExperimentModel
+from aurora.common.models import AvailableSamplesModel, BatteryExperimentModel
+
+from .sample_filter import SampleFilterWidget
 
 
 class ManageSamplesMenu(ipw.VBox):

aurora/main.py

@@ -1,8 +1,9 @@
 import ipywidgets as ipw
 
 from aurora import __version__
-from aurora.interface.menus import (CyclingResultsWidget, ExperimentBuilder,
- ManageSamplesMenu)
+from aurora.experiment import ExperimentBuilder
+from aurora.inventory import InventoryManager
+from aurora.results import CyclingResultsWidget
 
 
 class MainPanel(ipw.VBox):
@@ -59,7 +60,7 @@ def _build_tabs(self) -> ipw.Tab:
  """
 
  experiment = ExperimentBuilder()
- manager = ManageSamplesMenu()
+ manager = InventoryManager()
  visualizer = CyclingResultsWidget()
 
  tabs = ipw.Tab(

aurora/results/__init__.py

@@ -0,0 +1,5 @@
+from .visualize_results import CyclingResultsWidget
+
+__all__ = [
+ "CyclingResultsWidget",
+]

aurora/interface/menus/visualize_results.py → aurora/results/visualize_results.py

@@ -1,7 +1,6 @@
 import ipywidgets as ipw
 
-from aurora.interface.analyze import (OutputExplorerComponent,
- ResultsPlotterComponent)
+from .analyze import OutputExplorerComponent, ResultsPlotterComponent
 
 
 class CyclingResultsWidget(ipw.VBox):