Added Ions Database Search Page

FAIRmat-NFDI · Nov 19, 2024 · fa47fe3 · fa47fe3
1 parent 0a881f6
commit fa47fe3
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Showing 4 changed files with 96 additions and 2 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -134,4 +134,5 @@ where = ["src"]
 perovskite_solar_cell = "perovskite_solar_cell_database:perovskite_solar_cell"
 solar_cell_app = "perovskite_solar_cell_database.apps:solar_cells"
 perovskite_composition = "perovskite_solar_cell_database:perovskite_composition"
-ion_parser = "perovskite_solar_cell_database:ion_parser"
+ion_parser = "perovskite_solar_cell_database:ion_parser"
+perovskite_ions_app = "perovskite_solar_cell_database.apps:perovskite_ions"
diff --git a/src/perovskite_solar_cell_database/apps/__init__.py b/src/perovskite_solar_cell_database/apps/__init__.py
@@ -1,5 +1,6 @@
 from nomad.config.models.plugins import AppEntryPoint
 
+from perovskite_solar_cell_database.apps.perovskite_ions_app import perovskite_ions_app
 from perovskite_solar_cell_database.apps.solar_cell_app import solar_cell_app
 
 solar_cells = AppEntryPoint(
@@ -12,3 +13,14 @@
     """,
     app=solar_cell_app,
 )
+
+perovskite_ions = AppEntryPoint(
+    name='Halide Perovskite Ions',
+    description="""
+      This app allows you to search **ions of halide perovskites** within NOMAD. The filter
+      menu on the left and the shown default columns are specifically designed
+      for perovskite ions exploration. The dashboard directly shows useful
+      interactive statistics about the data.
+    """,
+    app=perovskite_ions_app,
+)
diff --git a/src/perovskite_solar_cell_database/apps/perovskite_ions_app.py b/src/perovskite_solar_cell_database/apps/perovskite_ions_app.py
@@ -0,0 +1,81 @@
+import yaml
+from nomad.config.models.ui import (
+    App,
+    Axis,
+    Column,
+    Dashboard,
+    Menu,
+    MenuItemHistogram,
+    MenuItemTerms,
+    SearchQuantities,
+)
+
+schemas = [
+    '*#perovskite_solar_cell_database.composition.PerovskiteAIon',
+    '*#perovskite_solar_cell_database.composition.PerovskiteBIon',
+    '*#perovskite_solar_cell_database.composition.PerovskiteXIon',
+]
+# noqa: E501
+perovskite_ions_app = App(
+    label='Halide Perovskite Ions Database',
+    path='perovskite-ions',
+    category='Halide Perovskites',
+    description='Search Ions Used in Halide Perovskites',
+    search_quantities=SearchQuantities(include=schemas),
+    columns=[
+        Column(quantity='results.material.elements', selected=True),
+        Column(
+            quantity='results.material.chemical_formula_iupac',
+            selected=True,
+        ),
+        Column(
+            quantity='data.iupac_name#perovskite_solar_cell_database.composition.PerovskiteAIon',
+            selected=True,
+            title='IUPAC Name',
+        ),
+        Column(
+            quantity='data.smiles#perovskite_solar_cell_database.composition.PerovskiteAIon',
+            selected=True,
+            title='SMILES',
+        ),
+    ],
+    menu=Menu(
+        title='Ions Database',
+        items=[
+            MenuItemTerms(
+                quantity='data.abbreviation#perovskite_solar_cell_database.composition.PerovskiteAIon',
+                show_input=True,
+                title='A cation Abbreviation',
+            ),
+            MenuItemTerms(
+                quantity='data.smiles#perovskite_solar_cell_database.composition.PerovskiteAIon',
+                show_input=True,
+                title='A cation SMILES',
+            ),
+            MenuItemTerms(
+                quantity='data.iupac_name#perovskite_solar_cell_database.composition.PerovskiteAIon',
+                show_input=True,
+            ),
+            MenuItemHistogram(x=Axis(search_quantity='results.material.n_elements')),
+        ],
+    ),
+    dashboard=Dashboard.parse_obj(
+        yaml.safe_load(
+            """
+            widgets:
+              - layout:
+                  xxl: {minH: 8, minW: 12, h: 9, w: 13, y: 0, x: 0}
+                  xl: {minH: 8, minW: 12, h: 9, w: 12, y: 0, x: 0}
+                  lg: {minH: 8, minW: 12, h: 8, w: 12, y: 0, x: 0}
+                  md: {minH: 8, minW: 12, h: 8, w: 12, y: 0, x: 0}
+                  sm: {minH: 8, minW: 12, h: 8, w: 12, y: 0, x: 0}
+                type: periodictable
+                scale: linear
+                quantity: results.material.elements
+      """
+        )
+    ),
+    filters_locked={
+        'results.eln.sections': ['PerovskiteAIon', 'PerovskiteBIon', 'PerovskiteXIon']
+    },
+)
diff --git a/src/perovskite_solar_cell_database/apps/solar_cell_app.py b/src/perovskite_solar_cell_database/apps/solar_cell_app.py
@@ -4,7 +4,7 @@
     """
 label: Solar Cells
 path: solarcells
-category: Use Cases
+category: Halide Perovskites
 description: Search solar cells
 readme: 'This page allows you to search **solar cell data**
   within NOMAD. The filter menu on the left and the shown