Merge pull request #17 from mattwthompson/fix-ordering

Fix possible typo in ordering

ibstore/_store.py

@@ -320,7 +320,7 @@ def get_mm_energies_by_molecule_id(
                 for (energy,) in db.db.query(DBMMConformerRecord.energy)
                 .filter_by(parent_id=id)
                 .filter_by(force_field=force_field)
-                .order_by(DBQMConformerRecord.qcarchive_id)
+                .order_by(DBMMConformerRecord.qcarchive_id)
                 .all()
             ]
 

ibstore/_tests/unit_tests/test_store.py

@@ -140,3 +140,35 @@ def test_get_qm_conformer_records_by_molecule_id(small_store, diphenylvinylbenze
         assert Molecule.from_mapped_smiles(record.mapped_smiles).is_isomorphic_with(
             diphenylvinylbenzene,
         )
+
+
+@pytest.mark.parametrize(("molecule_id", "expected_len"), [(28, 1), (40, 9)])
+def test_get_mm_energies_by_molecule_id(
+    small_store,
+    molecule_id,
+    expected_len,
+):
+    """Trigger issue #16."""
+    energies = small_store.get_mm_energies_by_molecule_id(
+        molecule_id,
+        force_field="openff-2.0.0",
+    )
+
+    for energy in energies:
+        assert isinstance(energy, float)
+
+    assert len(energies) == expected_len
+
+
+@pytest.mark.parametrize(("molecule_id", "expected_len"), [(28, 1), (40, 9)])
+def test_get_qm_energies_by_molecule_id(
+    small_store,
+    molecule_id,
+    expected_len,
+):
+    energies = small_store.get_qm_energies_by_molecule_id(molecule_id)
+
+    for energy in energies:
+        assert isinstance(energy, float)
+
+    assert len(energies) == expected_len

setup.cfg

@@ -27,7 +27,7 @@ exclude =
 [coverage:run]
 omit =
     */_version.py
-    */tests/*
+    */_tests/*
     ibstore/_version.py
 
 [coverage:report]