예제 #1
0
 def test_gpu(self):
     
     # just makes sure that CPU and GPU match
     if not GPU: raise SkipTest
     
     gpu_I = _gpuscatter.simulate(self.num_molecules, self.q_grid, self.xyzlist, 
                                 self.atomic_numbers, rfloats=self.rfloats)
                                 
     cpu_I = _cpuscatter.simulate(self.num_molecules, self.q_grid, self.xyzlist, 
                                 self.atomic_numbers, rfloats=self.rfloats)
예제 #2
0
    def test_gpu_scatter(self):

        if not GPU: raise SkipTest
            
        gpu_I = _gpuscatter.simulate(self.num_molecules, self.q_grid, self.xyzlist,
                                    self.atomic_numbers, rfloats=self.rfloats)

        print "GPU", gpu_I
        print "REF", self.ref_I
        
        assert_allclose(gpu_I, self.ref_I, rtol=1e-03,
                        err_msg='scatter: gpu/cpu reference mismatch')
        assert not np.all( gpu_I == 0.0 )
        assert not np.sum( gpu_I == np.nan )