Turning off CUDA for openMM system XML test

Author: lvotapka

seekr2/continuous_integration/run_ci.py

@@ -50,14 +50,16 @@ def run_short_ci(model_input, cuda_device_index, long_check=True):
     return
 
 def run_generic_hostguest_ci(cuda_device_index):
-    #FF = "system"
-    FF = "amber"
+    FF = "system"
+    #FF = "amber"
+    TIMESTEP = 0.002
+    #TIMESTEP = 0.004
     with tempfile.TemporaryDirectory() as temp_dir:
         host_guest_model_input \
             = create_model_input.create_host_guest_mmvt_model_input(
                 temp_dir, ff=FF)
         host_guest_model_input.integrator_type = "langevin"
-        host_guest_model_input.timestep = 0.004
+        host_guest_model_input.timestep = TIMESTEP
         host_guest_model_input.hydrogenMass = 3.0
         host_guest_model_input.calculation_settings.md_output_interval = 2000
         host_guest_model_input.calculation_settings.md_steps_per_anchor = 20000

seekr2/tests/test_mmvt_sim_openmm.py

@@ -78,6 +78,7 @@ def test_mmvt_sim_openmm_forcefield(tmp_path, host_guest_mmvt_model_forcefield):
     assert my_sim_openmm.simulation is not None
     return
 
+@pytest.mark.needs_cuda
 def test_mmvt_sim_openmm_system(tmp_path, host_guest_mmvt_model_system):
 
     myanchor = host_guest_mmvt_model_system.anchors[1]