Updated repo url, updated app.

FAIRmat-NFDI · Oct 23, 2024 · 3cdd223 · 3cdd223
1 parent eeb264a
commit 3cdd223
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diff --git a/pyproject.toml b/pyproject.toml
@@ -31,7 +31,7 @@ dependencies = [
 ]
 
 [project.urls]
-Repository = "https://github.com/lauri-codes/nomad-tadf-molecules"
+Repository = "https://github.com/FAIRmat-NFDI/nomad-tadf-molecules"
 
 [project.optional-dependencies]
 dev = ["ruff", "pytest", "structlog"]

diff --git a/src/nomad_tadf_molecules/apps/tadf_molecules.py b/src/nomad_tadf_molecules/apps/tadf_molecules.py
@@ -2,14 +2,15 @@
     App,
     Axis,
     Column,
-    Columns,
     Dashboard,
-    FilterMenu,
-    FilterMenus,
-    Filters,
     Format,
     Layout,
+    Menu,
+    MenuItemHistogram,
+    MenuItemPeriodicTable,
+    MenuItemTerms,
     Pagination,
+    SearchQuantities,
     WidgetHistogram,
     WidgetPeriodicTable,
     WidgetScatterPlot,
@@ -22,86 +23,109 @@
     path='tadf-molecules',
     description='Search for thermally activated delayed fluorescent molecules.',
     category='Experiment',
-    filters=Filters(
+    search_quantities=SearchQuantities(
         include=[f'*#{schema}'],
     ),
     filters_locked={'section_defs.definition_qualified_name': schema},
     pagination=Pagination(
         order_by=f'data.photoluminescence_quantum_yield#{schema}',
         order='desc',
     ),
-    columns=Columns(
-        selected=[
-            'results.material.chemical_formula_hill',
-            f'data.photoluminescence_quantum_yield#{schema}',
-            f'data.peak_emission_wavelength#{schema}',
-            f'data.delayed_lifetime#{schema}',
-            f'data.singlet_triplet_energy_splitting#{schema}',
-            'references',
-        ],
-        options={
-            'results.material.chemical_formula_hill': Column(),
-            f'data.photoluminescence_quantum_yield#{schema}': Column(
-                format=Format(decimals=2, mode='standard')
+    columns=[
+        Column(search_quantity='results.material.chemical_formula_hill', selected=True),
+        Column(
+            search_quantity=f'data.photoluminescence_quantum_yield#{schema}',
+            format=Format(decimals=2),
+            selected=True,
+        ),
+        Column(
+            search_quantity=f'data.peak_emission_wavelength#{schema}',
+            format=Format(decimals=2),
+            selected=True,
+        ),
+        Column(
+            search_quantity=f'data.delayed_lifetime#{schema}',
+            format=Format(decimals=2),
+            selected=True,
+        ),
+        Column(
+            search_quantity=f'data.singlet_triplet_energy_splitting#{schema}',
+            format=Format(decimals=2),
+            selected=True,
+        ),
+        Column(search_quantity='references', selected=True),
+    ],
+    menu=Menu(
+        items=[
+            Menu(
+                title='Elements / Formula',
+                size='xxl',
+                items=[
+                    MenuItemPeriodicTable(
+                        search_quantity='results.material.elements',
+                    ),
+                    MenuItemTerms(
+                        search_quantity='results.material.chemical_formula_hill',
+                        options=0,
+                    ),
+                    MenuItemHistogram(
+                        x='results.material.n_elements',
+                    ),
+                ],
             ),
-            f'data.peak_emission_wavelength#{schema}': Column(
-                format=Format(decimals=2, mode='standard'), unit='nm'
+            Menu(
+                title='TADF Properties',
+                items=[
+                    MenuItemHistogram(
+                        x=f'data.photoluminescence_quantum_yield#{schema}',
+                    ),
+                    MenuItemHistogram(
+                        x=f'data.peak_emission_wavelength#{schema}',
+                    ),
+                    MenuItemHistogram(
+                        x=f'data.delayed_lifetime#{schema}',
+                    ),
+                    MenuItemHistogram(
+                        x=f'data.singlet_triplet_energy_splitting#{schema}',
+                    ),
+                ],
             ),
-            f'data.delayed_lifetime#{schema}': Column(
-                format=Format(decimals=2, mode='standard'), unit='µs'
-            ),
-            f'data.singlet_triplet_energy_splitting#{schema}': Column(
-                format=Format(decimals=2, mode='standard'),
-                unit='eV',
-            ),
-            'references': Column(),
-        },
-    ),
-    filter_menus=FilterMenus(
-        options={
-            'material': FilterMenu(label='Material'),
-            'elements': FilterMenu(label='Elements / Formula', level=1, size='xl'),
-            'custom_quantities': FilterMenu(label='Custom Quantities', size='l'),
-            'metadata': FilterMenu(label='Visibility / IDs / Schema'),
-        }
+        ]
     ),
     dashboard=Dashboard(
         widgets=[
             WidgetPeriodicTable(
-                type='periodictable',
                 scale='linear',
-                quantity='results.material.elements',
+                search_quantity='results.material.elements',
                 layout={'lg': Layout(w=11, h=7, x=0, y=0)},
             ),
             WidgetScatterPlot(
-                type='scatterplot',
                 layout={'lg': Layout(w=7, h=7, x=11, y=0)},
-                x=Axis(quantity=f'data.peak_emission_wavelength#{schema}', unit='nm'),
-                y=Axis(quantity=f'data.photoluminescence_quantum_yield#{schema}'),
+                x=Axis(
+                    search_quantity=f'data.peak_emission_wavelength#{schema}', unit='nm'
+                ),
+                y=Axis(search_quantity=f'data.delayed_lifetime#{schema}'),
             ),
             WidgetTerms(
-                type='terms',
                 layout={'lg': Layout(w=6, h=7, x=18, y=0)},
-                quantity='results.material.chemical_formula_hill',
+                search_quantity='results.material.chemical_formula_hill',
                 scale='linear',
             ),
             WidgetHistogram(
-                type='histogram',
                 layout={'lg': Layout(w=12, h=4, x=12, y=7)},
                 autorange=False,
                 nbins=30,
                 scale='1/4',
-                x=Axis(quantity=f'data.delayed_lifetime#{schema}', unit='µs'),
+                x=Axis(search_quantity=f'data.delayed_lifetime#{schema}'),
             ),
             WidgetHistogram(
-                type='histogram',
                 layout={'lg': Layout(w=12, h=4, x=12, y=7)},
                 autorange=False,
                 nbins=30,
                 scale='linear',
                 x=Axis(
-                    quantity=f'data.singlet_triplet_energy_splitting#{schema}',
-                    unit='eV',
+                    search_quantity=f'data.singlet_triplet_energy_splitting#{schema}',
+                    unit='joule',
                 ),
             ),
         ]