Add MDTraj test dependency, make regression tests RDKit-only

devtools/conda-envs/openeye.yaml

@@ -31,3 +31,4 @@ dependencies:
   - qcelemental
   - qcportal
   - qcengine
+  - mdtraj

devtools/conda-envs/rdkit.yaml

@@ -30,3 +30,4 @@ dependencies:
   - qcelemental
   - qcportal
   - qcengine
+  - mdtraj

devtools/conda-envs/test_env.yaml

@@ -32,3 +32,4 @@ dependencies:
   - qcelemental
   - qcportal
   - qcengine
+  - mdtraj

openforcefield/tests/test_energies.py

@@ -4,11 +4,12 @@
 import pytest
 from simtk import unit
 
-from openforcefield.tests.utils import get_data_file_path
+from openforcefield.tests.utils import get_data_file_path, requires_rdkit
 from openforcefield.topology import Molecule, Topology
 from openforcefield.typing.engines.smirnoff import ForceField
 
 
+@requires_rdkit
 @pytest.mark.parametrize("constrained", [True, False])
 @pytest.mark.parametrize(
     "mol",

openforcefield/tests/test_topology.py

@@ -27,6 +27,7 @@
 from openforcefield.tests.utils import (
     get_data_file_path,
     requires_openeye,
+    requires_pkg,
     requires_rdkit,
 )
 from openforcefield.topology import (
@@ -717,6 +718,7 @@ def test_to_from_openmm(self):
             assert bond.bond_order == bond_copy.bond_order
             assert bond.bond.is_aromatic == bond_copy.bond.is_aromatic
 
+    @requires_pkg("mdtraj")
     def test_from_mdtraj(self):
         """Test construction of an OpenFF Topology from an MDTraj Topology object"""
         import mdtraj as md