Start parsing test data

leeping · Jan 18, 2024 · 1975d32 · 1975d32
1 parent d75b9db
commit 1975d32
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Showing 2 changed files with 12 additions and 2 deletions.
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -28,4 +28,4 @@ dependencies:
  - openff-evaluator-base >= 0.4.1
  - pint =0.20
  # - openff-recharge
- # - openeye-toolkits (Don't have a license file to use with GH Actions.)
+ - openeye-toolkits
diff --git a/src/tests/test_smirnoffio.py b/src/tests/test_smirnoffio.py
@@ -1,5 +1,7 @@
 import os
 
+import pytest
+
 from forcebalance.nifty import logger
 from forcebalance.smirnoffio import SMIRNOFF
 
@@ -26,6 +28,11 @@ def setup_class(cls):
 
  os.chdir(cls.tmpfolder)
 
+ pytest.importorskip("openeye.oechem")
+ from openeye import oechem
+
+ if not oechem.OEChemIsLicensed():
+ pytest.skip("Need OEChem license to run this test")
  for file in ["dimer.pdb", "dimer.mol2", "opc.offxml"]:
  os.system(f"ln -fs ../{file}")
 
@@ -46,4 +53,7 @@ def setup_class(cls):
  logger.warning("OpenMM cannot be imported, skipping OpenMM tests.")
 
  def test_energy_with_virtual_sites(self):
- pass
+
+ data = {name: eng.energy_force() for name, eng in self.engines.items()}
+
+ assert data['SMIRNOFF'] is not None