Add util tests

tests/data/processed_reactions/paper_0_reaction_1.archive.yaml

@@ -0,0 +1,13 @@
+data:
+  extracted_json_data: paper_0.json
+  m_def: nomad_polymerization_reactions.schema_packages.mypackage.PolymerizationReaction
+  monomers:
+  - smiles: C=C
+    substance_name: ethylene
+  - smiles: C=O
+    substance_name: carbon monoxide
+  publication_reference:
+    DOI_number: https://doi.org/10.1002/pol.1963.110010415
+  reaction_conditions:
+    method: bulk
+    temperature: 293.15

tests/data/processed_reactions/paper_5_reaction_1.archive.yaml

@@ -0,0 +1,16 @@
+data:
+  extracted_json_data: paper_5.json
+  logP: 0.38710000000000006
+  m_def: nomad_polymerization_reactions.schema_packages.mypackage.PolymerizationReaction
+  monomers:
+  - smiles: C=C(C)C(=O)OC
+    substance_name: Methyl Methacrylate
+  - smiles: C=C(C)C(=O)O
+    substance_name: Methacrylic Acid
+  publication_reference:
+    DOI_number: https://doi.org/10.1016/0014-3057(94)00111-1
+  reaction_conditions:
+    method: solvent
+    solvent:
+      name: CC(C)O
+    temperature: 343.15

tests/test_utils.py

@@ -0,0 +1,29 @@
+import os
+
+import pytest
+import yaml
+from nomad_polymerization_reactions.utils import generate_archive_from_llm_output
+
+
+@pytest.mark.parametrize(
+    'params',
+    [
+        {
+            'filepath': 'tests/data/processed_reactions/paper_0_reaction_1.json',
+            'reference': 'tests/data/processed_reactions/paper_0_reaction_1.archive.yaml',
+        },
+        {
+            'filepath': 'tests/data/processed_reactions/paper_5_reaction_1.json',
+            'reference': 'tests/data/processed_reactions/paper_5_reaction_1.archive.yaml',
+        },
+    ],
+)
+def test_generate_archive_from_llm_output(params):
+    output = generate_archive_from_llm_output(params['filepath'])
+    with open(params['reference']) as f:
+        reference = yaml.load(f, Loader=yaml.FullLoader)
+    assert output == reference
+
+    # remove the generated file
+    generated_file = f'{params["filepath"].split("/")[-1].split(".")[0]}.archive.yaml'
+    os.remove(generated_file)