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)
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 )