hdk: 25.0.rc1.1
cann:8.1.RC1
python:3.11.6
torch:2.3.1
torch_npu:2.3.1.post6

conda create -n Boltz-2 python=3.11.6

pip install pyyaml numpy decorator attrs psutil

pip install torch==2.3.1

wget https://gitee.com/ascend/pytorch/releases/download/v7.0.0-pytorch2.3.1/torch_npu-2.3.1.post6-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

pip3 install torch_npu-2.3.1.post6-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl

pip3 install boltz[cuda] -U

vi /root/miniconda3/envs/Boltz-2/lib/python3.11/site-packages/boltz/main.py
import torch_npu
from torch_npu.contrib import transfer_to_npu

vi /root/miniconda3/envs/Boltz-2/lib/python3.11/site-packages/lightning_fabric/accelerators/cuda.py
找到_is_ampere_or_later函数，注销原始代码，直接返回True，保存退出。

cd boltz
vi ./example/affinity.yaml
在protein A的sequence下面新增一行
msa：./example/msa/seq1.a3m

source /usr/local/Ascend/ascend-toolkit/set_env.sh

boltz predict ./examples/affinity.yaml --use_msa_server