Merge pull request #24 from FAIRmat-NFDI/22-extend-ion-schema

Added new perovskite composition and perovskite ion schemas with parser for the ions.

pyproject.toml

@@ -23,10 +23,11 @@ readme = "README.md"
 authors = [
     {name = "Jose Marquez", email = "[email protected]"},
     {name = "Yaru Wang", email = "[email protected]"},
+    {name = "Hampus Näsström", email = "[email protected]"},
     ]
 maintainers = [
     {name = "Jose Marquez", email = "[email protected]"},
-    {name = "Yaru Wang", email = "wangyaru@physik.hu-berlin.de"},
+    {name = "Hampus Näsström", email = "hampus.naesstroem@physik.hu-berlin.de"},
     ]
 requires-python = ">=3.9"
 dependencies = [
@@ -131,4 +132,6 @@ where = ["src"]
 
 [project.entry-points.'nomad.plugin']
 perovskite_solar_cell = "perovskite_solar_cell_database:perovskite_solar_cell"
-solar_cell_app = "perovskite_solar_cell_database.apps:solar_cells"
+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"

src/perovskite_solar_cell_database/__init__.py

@@ -1,4 +1,7 @@
-from nomad.config.models.plugins import SchemaPackageEntryPoint
+from nomad.config.models.plugins import (
+    ParserEntryPoint,
+    SchemaPackageEntryPoint,
+)
 from pydantic import Field
 
 
@@ -17,3 +20,49 @@ def load(self):
     name='PerovskiteSolarCell',
     description='Schema package defined for the perovskite solar cells database.',
 )
+
+
+class PerovskiteCompositionEntryPoint(SchemaPackageEntryPoint):
+    def load(self):
+        from perovskite_solar_cell_database.composition import (
+            m_package,
+        )
+
+        return m_package
+
+
+perovskite_composition = PerovskiteCompositionEntryPoint(
+    name='PerovskiteComposition',
+    description='Schema package defined for the perovskite compositions.',
+)
+
+
+class IonParserEntryPoint(ParserEntryPoint):
+    def load(self):
+        from perovskite_solar_cell_database.parser import IonParser
+
+        return IonParser(**self.dict())
+
+
+ion_parser = IonParserEntryPoint(
+    name='PerovskiteIonParser',
+    description='Parse excel files containing perovskite ions.',
+    mainfile_name_re=r'.+\.xlsx',
+    mainfile_mime_re='application/vnd.openxmlformats-officedocument.spreadsheetml.sheet',
+    mainfile_contents_dict={
+        'Sheet1': {
+            '__has_all_keys': [
+                'perovskite_site',
+                'abbreviation',
+                'molecular_formula',
+                'smiles',
+                'common_name',
+                'iupac_name',
+                'cas_number',
+                'source_compound_iupac_name',
+                'source_compound_smiles',
+                'source_compound_cas_number',
+            ]
+        },
+    },
+)