def test_cudh_invalid_small_single(fixture_small_invalid):
n_atoms, n_bins, coords, histo_ref = fixture_small_invalid
for gpu_id in range(cudh.get_num_devices()):
with pytest.raises(ValueError):
cudh.histograms(coords,
r_max,
n_bins,
precision="single",
gpu_id=gpu_id,
check_input=True)
def test_cudh_xlarge_single(fixture_xlarge):
n_atoms, n_bins, coords, histo_ref = fixture_xlarge
for gpu_id in range(cudh.get_num_devices()):
for algo in [1, 2, 3]:
histo_cudh = cudh.histograms(coords,
r_max,
n_bins,
precision="single",
gpu_id=gpu_id,
algorithm=algo)
util.compare(histo_ref, histo_cudh)
def test_cudh_medium_manybins_single(fixture_medium_manybins):
n_atoms, n_bins, coords, histo_ref = fixture_medium_manybins
for check_input in [True, False]:
for gpu_id in range(cudh.get_num_devices()):
for algo in [1, 2, 3]:
histo_cudh = cudh.histograms(coords,
r_max,
n_bins,
precision="single",
gpu_id=gpu_id,
check_input=check_input,
algorithm=algo)
util.compare(histo_ref, histo_cudh)
def test_cudh_medium_scaled_single(fixture_medium):
n_atoms, n_bins, coords, histo_ref = fixture_medium
n_el = len(n_atoms)
scale_factors = np.ones(n_el * (n_el + 1) / 2)
scale_factors *= 0.5
for check_input in [True, False]:
for gpu_id in range(cudh.get_num_devices()):
for algo in [1, 2, 3]:
histo_cudh = cudh.histograms(coords,
r_max,
n_bins,
precision="single",
gpu_id=gpu_id,
scale_factors=scale_factors,
check_input=check_input,
algorithm=algo)
assert (histo_ref.sum() == 2.0 * histo_cudh.sum())
def test_cudh_medium_masked_single(fixture_medium):
n_atoms, n_bins, coords, histo_ref = fixture_medium
n_el = len(n_atoms)
mask_array = np.ones(n_el * (n_el + 1) / 2)
mask_array[::2] = 0
for check_input in [True, False]:
for gpu_id in range(cudh.get_num_devices()):
for algo in [1, 2, 3]:
histo_cudh = cudh.histograms(coords,
r_max,
n_bins,
precision="single",
gpu_id=gpu_id,
mask_array=mask_array,
check_input=check_input,
algorithm=algo)
col_sum = histo_cudh.sum(axis=0)
assert (np.sum(col_sum[1::2]) == 0)
# --- import the pydh module
from cadishi.kernel import pydh
# --- import the cudh module
if TEST_CUDH:
try:
from cadishi.kernel import cudh
except Exception as e:
print("Error importing >> cudh <<. Disabling CUDA tests.")
print("Exception message : " + e.message)
TEST_CUDH = False
if TEST_CUDH:
# test if we are able to run the tests at all
if (cudh.get_num_devices() == 0):
print("No usable CUDA device detected. Disabling CUDA tests.")
TEST_CUDH = False
else:
print("CUDA tests: " + str(cudh.get_num_devices()) + " GPUs detected.")
def get_triclinic_box():
"""Return an (arbitrarily defined) triclinic box."""
return np.asarray([0.66, 0.75, 0.88, 33., 45., 66.])
def get_orthorhombic_triclinic_box():
"""Return an (arbitrarily defined) orthorhombic box (using a triclinic specifier)."""
return np.asarray([0.66, 0.75, 0.88, 90., 90., 90.])