def test_cudh_small_orthorhombic_triclinic(fixture_small_triclinic):
"""Test if the triclinic and orthorhombic implementations give the same answer for an orthorhombic box."""
n_atoms, n_bins, coords, box, histo_ref = fixture_small_triclinic
box_ort = get_orthorhombic_box()
box_tri = get_orthorhombic_triclinic_box()
for precision in ['single', 'double']:
for check_input in [True, False]:
for algo in [1, 2, 3]:
histo_ort = cudh.histograms(coords,
r_max,
n_bins,
box=box_ort,
force_triclinic=False,
precision=precision,
check_input=check_input,
algorithm=algo)
histo_tri = cudh.histograms(coords,
r_max,
n_bins,
box=box_tri,
force_triclinic=True,
precision=precision,
check_input=check_input,
algorithm=algo)
util.compare(histo_ort, histo_tri)
def test_pydh_large_single(fixture_large):
n_atoms, n_bins, coords, histo_ref = fixture_large
histo_pydh = pydh.histograms(coords,
r_max,
n_bins,
precision="single",
n_threads=1)
util.compare(histo_ref, histo_pydh)
def test_n_threads_xlarge_single(fixture_xlarge):
n_atoms, n_bins, coords, histo_ref = fixture_xlarge
for nt in n_threads:
histo_pydh = pydh.histograms(coords,
r_max,
n_bins,
precision="single",
n_threads=nt)
util.compare(histo_ref, histo_pydh)
def test_pydh_medium_manybins_single(fixture_medium_manybins):
n_atoms, n_bins, coords, histo_ref = fixture_medium_manybins
for check_input in [True, False]:
histo_pydh = pydh.histograms(coords,
r_max,
n_bins,
precision="single",
n_threads=1,
check_input=check_input)
util.compare(histo_ref, histo_pydh)
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_n_threads_medium_double(fixture_medium):
n_atoms, n_bins, coords, histo_ref = fixture_medium
for check_input in [True, False]:
for nt in n_threads:
histo_pydh = pydh.histograms(coords,
r_max,
n_bins,
precision="double",
n_threads=nt,
check_input=check_input)
util.compare(histo_ref, histo_pydh)
def test_pydh_small_single(fixture_small):
"""Test if pydh gives the same answer as dist()."""
n_atoms, n_bins, coords, histo_ref = fixture_small
for check_input in [True, False]:
histo_pydh = pydh.histograms(coords,
r_max,
n_bins,
precision="single",
n_threads=1,
check_input=check_input)
util.compare(histo_ref, histo_pydh)
def test_pydh_small_triclinic_single(fixture_small_triclinic):
"""Test if the triclinic implementation gives the same answer in single precision."""
n_atoms, n_bins, coords, box, histo_ref = fixture_small_triclinic
for check_input in [True, False]:
histo = pydh.histograms(coords,
r_max,
n_bins,
box=box,
precision="single",
n_threads=1,
check_input=check_input)
util.compare(histo_ref, histo)
def test_pydh_small_double_blocked(fixture_small):
n_atoms, n_bins, coords, histo_ref = fixture_small
for check_input in [True, False]:
for nt in n_threads:
histo_blocked = pydh.histograms(coords,
r_max,
n_bins,
precision="double",
n_threads=nt,
blocksize=200,
check_input=check_input)
util.compare(histo_ref, histo_blocked)
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_small_triclinic(fixture_small_triclinic):
"""Check if pydh and cudh give the same answer with triclinic boxes."""
n_atoms, n_bins, coords, box, histo_ref = fixture_small_triclinic
for precision in ['single', 'double']:
for check_input in [True, False]:
for algo in [1, 2, 3]:
histo = cudh.histograms(coords,
r_max,
n_bins,
box=box,
precision=precision,
check_input=check_input,
algorithm=algo)
util.compare(histo_ref, histo)
