aev_benchmark

aev_benchmark 和基准 cuaev安装指南： git clone git@github.com:akkamesh/torchani.git cd torchani pip install -e . cd torchani/extension/ # if encounter error, you may need to install pytorch by # conda install pytorch==1.6.0 torchvision==0.7.0 cudatoolkit={CUDA_VERSION} -c pytorch pip install -e . 基准 pip install pkbar h5py pynvml python benchmark1.py python benchmark2.py datas/