hdk：24.1.RC3
cann：8.2.RC1
python：3.11
torch：2.6.0
torch-npu：2.6.0

git clone https://atomgit.com/AI4Science/gptff.git

1. 新建conda环境
conda create -n gptff python=3.11
conda activate conda create -n gptff python=3.11
export LD_LIBRARY_PATH=/root/miniconda3/envs/gptff/lib:$LD_LIBRARY_PATH

2. 安装依赖
pip install -e .
pip install torch_npu pyyaml decorator attrs psutil absl-py cloudpickle ml-dtypes scipy tornado ase==3.21.1
pip install cython
python setup.py build_ext --inplace

export CPU_AFFINITY_CONF=1
export TASK_QUEUE_ENABLE=2

python model_inference.py