add back benzene fixture loading form SMILES

mosdef-hub · Oct 28, 2024 · a4c41c5 · a4c41c5
1 parent 4c26a60
commit a4c41c5
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Showing 2 changed files with 15 additions and 5 deletions.
diff --git a/mbuild/tests/base_test.py b/mbuild/tests/base_test.py
@@ -121,6 +121,12 @@ def benzene(self):
         compound.name = "Benzene"
         return compound
 
+    @pytest.fixture
+    def benzene_from_SMILES(self):
+        compound = mb.load("c1ccccc1", smiles=True)
+        compound.name = "Benzene"
+        return compound
+
     @pytest.fixture
     def benzene_from_parts(self):
         ch = mb.load(get_fn("ch.mol2"))

diff --git a/mbuild/tests/test_compound.py b/mbuild/tests/test_compound.py
@@ -1452,7 +1452,7 @@ def test_resnames_parmed(self, h2o, ethane):
             struct.atoms
         )
 
-    def test_resnames_parmed_cg(self, benzene, hexane, propyl):
+    def test_resnames_parmed_cg(self, benzene_from_SMILES, hexane, propyl):
         particles = [propyl.__class__]
         cg = mb.coarse_grain(hexane, particle_classes=particles)
 
@@ -1507,7 +1507,11 @@ def test_resnames_parmed_cg(self, benzene, hexane, propyl):
 
         # test mixed cg atomistic systems
         mixed_molecules_box = mb.Compound(
-            [mb.clone(bonded_beads), mb.clone(bonded_beads), benzene]
+            [
+                mb.clone(bonded_beads),
+                mb.clone(bonded_beads),
+                benzene_from_SMILES,
+            ]
         )
         struct = mixed_molecules_box.to_parmed(
             infer_residues=True,
@@ -1520,8 +1524,8 @@ def test_resnames_parmed_cg(self, benzene, hexane, propyl):
             [
                 mb.clone(two_bonded_beads),
                 mb.clone(two_bonded_beads),
-                mb.clone(benzene),
-                mb.clone(benzene),
+                mb.clone(benzene_from_SMILES),
+                mb.clone(benzene_from_SMILES),
                 mb.fill_box(hexane, 2, box=mb.Box([5, 5, 5])),
             ]
         )
@@ -1551,7 +1555,7 @@ def test_resnames_parmed_cg(self, benzene, hexane, propyl):
         # hexane is goes from polymer down to monomer level. Made from two propyl groups which gives two monomers (4 total)
         assert len(
             struct.residues
-        ) == 2 * two_bonded_beads.n_particles + 2 * benzene.n_particles + 2 * len(
+        ) == 2 * two_bonded_beads.n_particles + 2 * benzene_from_SMILES.n_particles + 2 * len(
             hexane.children
         )