message: Add test for working w/o gpu
diff: @@ -64,6 +64,14 @@ singleout = subprocess.check_output('%s -r data/184l_rec.pdb -l data/184l_lig.s
  singleout = getscores(singleout)
  assert issorted(singleout,1)
  +#make sure lack of gpu still works
  +nogpuout = subprocess.check_output('CUDA_VISIBLE_DEVICES= %s -r data/184l_rec.pdb -l data/184l_lig.sdf --autobox_ligand data/184l_lig.sdf --seed 2 --num_modes=10 --cnn=general_default2018'%gnina,shell=True)
  +#should be sorted by CNNscore
  +nogpuout = getscores(nogpuout)
  +assert issorted(nogpuout,1)
  +np.testing.assert_array_almost_equal(nogpuout,singleout)
  +
  +
  ensembleout = subprocess.check_output('%s -r data/184l_rec.pdb -l data/184l_lig.sdf --autobox_ligand data/184l_lig.sdf --seed 2 --num_modes=10 --cnn=general_default2018_ensemble -o testingout.sdf'%gnina,shell=True)
  #should be sorted by CNNscore
  ensembleout = getscores(ensembleout)
  