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',