From 92bbc312ba2e62cf37e9cc9275af1441cc6bdcb9 Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alon@technion.ac.il>
Date: Sat, 7 Dec 2024 21:04:31 +0200
Subject: [PATCH] Tests: Triplet S2 and O2 perception in species mol_from_xyz()

---
 arc/species/species_test.py | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/arc/species/species_test.py b/arc/species/species_test.py
index 7a0b1a5658..2813e840d4 100644
--- a/arc/species/species_test.py
+++ b/arc/species/species_test.py
@@ -1686,6 +1686,24 @@ def test_mol_from_xyz(self):
         so2.mol_from_xyz(xyz=so2_t_xyz, get_cheap=False)
         self.assertEqual([atom.element.symbol for atom in so2.mol.atoms], ['S', 'O', 'O'])
 
+        # S2
+        s2_xyz = """S    0.0000000    0.0000000    0.9547220
+                    S    0.0000000    0.0000000   -0.9547220"""
+        s2 = ARCSpecies(label='S2', smiles='[S][S]')
+        self.assertEqual(s2.multiplicity, 3)
+        self.assertEqual(s2.charge, 0)
+        s2.mol_from_xyz(xyz=str_to_xyz(s2_xyz), get_cheap=False)
+        self.assertEqual([atom.element.symbol for atom in s2.mol.atoms], ['S', 'S'])
+        self.assertEqual(s2.mol.to_smiles(), '[S][S]')
+        self.assertEqual(s2.mol.multiplicity, 3)
+
+        # O2
+        o2_xyz = {'symbols': ('O', 'O'), 'isotopes': (16, 16), 'coords': ((0.0, 0.0, 0.6029), (0.0, 0.0, -0.6029))}
+        o2 = ARCSpecies(label='O2aa', xyz=o2_xyz, multiplicity=3)
+        self.assertEqual(o2.multiplicity, 3)
+        self.assertEqual(o2.mol.multiplicity, 3)
+        self.assertEqual(o2.mol.to_smiles(), '[O][O]')
+
     def test_consistent_atom_order(self):
         """Test that the atom order is preserved whether starting from SMILES or from xyz"""
         xyz9 = """O      -1.17310019   -0.30822930    0.16269772