%%bash
wget https://github.com/deepmodeling/deepmd-kit/releases/download/v2.2.2/deepmd-kit-2.2.2-cpu-Linux-x86_64.sh -O deepmd-kit-2.2.2-cpu-Linux-x86_64.sh
sh deepmd-kit-2.2.2-cpu-Linux-x86_64.sh -b

%%bash
cat <<EOT > in.lmp
units metal
boundary p p p
atom_style atomic
pair_style deepmd a.pb
EOT


%%bash
source /root/deepmd-kit/bin/activate /root/deepmd-kit
lmp -in in.lmp