hdk: 24.1.RC3
cann：8.0.RC3
torch：2.3.1
torch_npu：2.3.1.post6

conda create -n Alphafold3 python=3.10

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-cp310-cp310-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 protenix

pip3 install gemmi pdbeccdutils

python scripts/gen_ccd_cache.py -c release_data/ccd_cache/ -n [num_cpu]

wget https://files.rcsb.org/download/7pzb.pdb

wget https://files.rcsb.org/download/7pzb.cif

protenix tojson --input examples/7pzb.pdb --out_dir ./output

protenix tojson --input examples/7pzb.cif --out_dir ./output

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

bash inference_demo.sh