Add alchemical ion test system with existing ions.

OpenBioSim · Aug 13, 2024 · c060577 · c060577
1 parent c2f08f5
commit c060577
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Showing 2 changed files with 11 additions and 2 deletions.
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -14,3 +14,10 @@ def ethane_methanol_hmr():
     mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule_hmr.s3"))
     mols = sr.morph.link_to_reference(mols)
     return mols
+
+
+@pytest.fixture(scope="session")
+def ethane_methanol_ions():
+    mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule_ions.s3"))
+    mols = sr.morph.link_to_reference(mols)
+    return mols
diff --git a/tests/runner/test_alchemical_ions.py b/tests/runner/test_alchemical_ions.py
@@ -1,13 +1,15 @@
 import math
+import pytest
 
 from somd2.runner import Runner
 
 
-def test_alchemical_ions(ethane_methanol):
+@pytest.mark.parametrize("mols", ["ethane_methanol", "ethane_methanol_ions"])
+def test_alchemical_ions(mols, request):
     """Ensure that alchemical ions are added correctly."""
 
     # Clone the system.
-    mols = ethane_methanol.clone()
+    mols = request.getfixturevalue(mols).clone()
 
     # Add 10 Cl- ions.
     new_mols = Runner._create_alchemical_ions(mols, 10)