DP Tutorial 2: DeePMD-kit: Install with Conda & Offline Packages & Docker
Do you prepare to read a long article before clicking the tutorial? Since we can teach you how to setup a DeePMD-kit training in 5 minutes, we can also teach you how to install DeePMD-kit in 5 minutes. The installation manual will be introduced as follows:
Install with conda
After you install
conda, you can install the CPU version with the following command:
conda install deepmd-kit=*=*cpu lammps-dp=*=*cpu -c deepmodeling
To install the GPU version containing CUDA 10.1:
conda install deepmd-kit=*=*gpu lammps-dp=*=*gpu -c deepmodeling
If you want to use the specific version, just replace
* with the version:
conda install deepmd-kit=1.3.3=*cpu lammps-dp=1.3.3=*cpu -c deepmodeling
Install with offline packages
Download offline packages in the Releases page, or use
wget https://github.com/deepmodeling/deepmd-kit/releases/download/v1.3.3/deepmd-kit-1.3.3-cuda10.1_gpu-Linux-x86_64.sh -O deepmd-kit-1.3.3-cuda10.1_gpu-Linux-x86_64.sh
Take an example of
v1.3.3. Execuate the following commands and just follow the prompts.
To pull the CPU version:
docker pull ghcr.io/deepmodeling/deepmd-kit:1.2.2_cpu
To pull the GPU version:
docker pull ghcr.io/deepmodeling/deepmd-kit:1.2.2_cuda10.1_gpu
dp is the program of DeePMD-kit and
lmp is the program of LAMMPS.
GPU version has contained CUDA Toolkit. Note that different CUDA versions support different NVIDIA driver versions. See NVIDIA documents for details.
Don't hurry up and try such a convenient installation process. But I still want to remind everyone that the above installation methods only support the official version released by DeePMD-kit. If you need to use the devel version, you still need to go through a long compilation process. Please refer to the installation manual.