Improved parser test.

tests/data/molecule30.json

@@ -1 +1,18 @@
-{"smiles":"C=Cc1ccc(COc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1","doi":"https:\/\/doi.org\/10.1039\/D1TC05010A","compound_names":"[\"4-(2-(4-((4-Vinylbenzyl)oxy)phenyl)propan-2-yl)phenol\",\"4-(2-(4-((4-vinylbenzyl)oxy)phenyl)propan-2-yl)phenol\",\"Bisphenol A\",\"P4CzCN\u2013BCz\"]","phase":"{\"specifier\":\"solution\",\"host\":\"toluene\"}","photoluminescence_quantum_yield_value":null,"photoluminescence_quantum_yield_unit":null,"delayed_lifetime_value":null,"delayed_lifetime_unit":null,"peak_emission_wavelength_value":493.0,"peak_emission_wavelength_unit":"nm","singlet_triplet_energy_splitting_value":0.17,"singlet_triplet_energy_splitting_unit":"eV","host":"toluene","specifier":"solution","iupac_name":"4-(2-(4-((4-Vinylbenzyl)oxy)phenyl)propan-2-yl)phenol","abbreviated_name":"4-(2-(4-((4-vinylbenzyl)oxy)phenyl)propan-2-yl)phenol"}
+{
+	"smiles": "C=Cc1ccc(COc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1",
+	"doi": "https:\/\/doi.org\/10.1039\/D1TC05010A",
+	"compound_names": "[\"4-(2-(4-((4-Vinylbenzyl)oxy)phenyl)propan-2-yl)phenol\",\"4-(2-(4-((4-vinylbenzyl)oxy)phenyl)propan-2-yl)phenol\",\"Bisphenol A\",\"P4CzCN\u2013BCz\"]",
+	"phase": "{\"specifier\":\"solution\",\"host\":\"toluene\"}",
+	"photoluminescence_quantum_yield_value": null,
+	"photoluminescence_quantum_yield_unit": null,
+	"delayed_lifetime_value": null,
+	"delayed_lifetime_unit": null,
+	"peak_emission_wavelength_value": 493.0,
+	"peak_emission_wavelength_unit": "nm",
+	"singlet_triplet_energy_splitting_value": 0.17,
+	"singlet_triplet_energy_splitting_unit": "eV",
+	"host": "toluene",
+	"specifier": "solution",
+	"iupac_name": "4-(2-(4-((4-Vinylbenzyl)oxy)phenyl)propan-2-yl)phenol",
+	"abbreviated_name": "4-(2-(4-((4-vinylbenzyl)oxy)phenyl)propan-2-yl)phenol"
+}

tests/parsers/test_parser.py

@@ -1,10 +1,17 @@
+# ruff: noqa: PLR2004
 import logging
 
 from nomad.datamodel import EntryArchive
+
 from nomad_tadf_molecules.parsers.tadf_molecules import TADFMoleculesParser
 
 
 def test_parse_file():
     parser = TADFMoleculesParser()
     archive = EntryArchive()
     parser.parse('tests/data/molecule30.json', archive, logging.getLogger())
+
+    assert archive.data.photoluminescence_quantum_yield is None
+    assert archive.data.peak_emission_wavelength.magnitude == 493.0
+    assert archive.data.delayed_lifetime is None
+    assert archive.data.singlet_triplet_energy_splitting.magnitude == 0.17

tests/schema_packages/test_schema.py

@@ -6,10 +6,10 @@
 
 def test_tadf_schema():
     test_file = os.path.join('tests', 'data', 'test.archive.yaml')
-    entry_archive = parse(test_file)[0]
-    normalize_all(entry_archive)
+    archive = parse(test_file)[0]
+    normalize_all(archive)
 
-    assert entry_archive.data.photoluminescence_quantum_yield == 0.1
-    assert entry_archive.data.peak_emission_wavelength.magnitude == 400
-    assert entry_archive.data.delayed_lifetime.magnitude == 3
-    assert entry_archive.data.singlet_triplet_energy_splitting.magnitude == 2
+    assert archive.data.photoluminescence_quantum_yield == 0.1
+    assert archive.data.peak_emission_wavelength.magnitude == 400
+    assert archive.data.delayed_lifetime.magnitude == 3
+    assert archive.data.singlet_triplet_energy_splitting.magnitude == 2