DeePMD-kit is a deep learning package for many-body potential energy representation and molecular dynamics.
This docker project is set up to simplify the installation process of DeePMD-kit.
git clone [email protected]:TimChen314/deepmd-kit_docker.git deepmd-kit_docker
cd deepmd-kit_docker && docker build -f Dockerfile -t deepmd-kit_docker .
It will take a few minutes to download necessary package and install them.
The ENV statement in Dockerfile sets the install prefix of packages. These environment variables can be set by users themselves.