def is_nvidia_gpu_present():
try:
import GPUtil
except ImportError: # py36 ModuleNotFoundError
try:
import gpu_dfcc
except ImportError: # py36 ModuleNotFoundError
# who knows?
return False
else:
return gpu_dfcc.cudaGetDeviceCount() > 0
else:
try:
ngpu = len(GPUtil.getGPUs())
except OSError: # py3 FileNotFoundError
# no `nvidia-smi`
return False
else:
return ngpu > 0
def is_nvidia_gpu_present():
try:
import GPUtil
except ImportError: # py36 ModuleNotFoundError
try:
import gpu_dfcc
except ImportError: # py36 ModuleNotFoundError
# who knows?
return False
else:
return gpu_dfcc.cudaGetDeviceCount() > 0
else:
try:
ngpu = len(GPUtil.getGPUs())
except OSError: # py3 FileNotFoundError
# no `nvidia-smi`
return False
else:
return ngpu > 0
import pytest
import gpu_dfcc
hardware_nvidia_gpu = pytest.mark.skipif(gpu_dfcc.cudaGetDeviceCount() == 0,
reason='Not detecting Nvidia GPU via `nvidia-smi`. Install one')
@pytest.mark.quick
@hardware_nvidia_gpu
def test_gpudfcc1():
"""gpu_dfcc/tests/gpu_dfcc1"""
#! cc-pvdz (H2O)2 Test DF-CCSD vs GPU-DF-CCSD
import psi4
H20 = psi4.geometry("""
O 0.000000000000 0.000000000000 -0.068516219310
H 0.000000000000 -0.790689573744 0.543701060724
H 0.000000000000 0.790689573744 0.543701060724
""")
psi4.set_memory(32000000000)
psi4.set_options({
'cc_timings': False,
'num_gpus': 1,
'cc_type': 'df',
'df_basis_cc': 'aug-cc-pvdz-ri',
'df_basis_scf': 'aug-cc-pvdz-jkfit',
'basis': 'aug-cc-pvdz',
