Installation

DeePMD-kit with LAMMPS

DPTools requires and assumes that DeePMD-kit with the LAMMPS package has already been installed.

Important

Ensure that your installation of DeePMD-kit includes LAMMPS built with the DEEPMD package! A simple pip install deepmd-kit is NOT sufficient, as LAMMPS will not be installed or configured properly.

Full details can be found at the official DeePMD-kit’s documentation.

In short, the most straightforward way to accomplish this is by using conda,

$ conda create -n deepmd deepmd-kit=*=*cpu libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -c defaults
$ conda activate deepmd

Or alternatively by downloading and installing the latest offline package from DeePMD-kit’s GitHub,

$ cd /path/to/install
$ wget https://github.com/deepmodeling/deepmd-kit/releases/download/v2.1.5/deepmd-kit-2.1.5-cpu-Linux-x86_64.sh
$ sh deepmd-kit-2.1.5-cpu-Linux-x86_64.sh

Accept the license and installation path, and then the resulting directory can be activated as a conda environment,

$ conda activate /path/to/install/deepmd-kit

DPTools

Install with pip

Note

Make sure to activate your deepmd-kit environment before installing DPTools!

The latest stable version (1.0.1) of DPTools can be installed via the pip command,

$ pip install dpmdtools

Install from source

The latest developer version can be installed by cloning the GitHub repo,

$ cd /path/to/install
$ git clone https://github.com/tysours/DPTools.git

Then simply use pip while inside the project folder,

$ cd DPTools
$ pip install .

Verify your installation was a success using the command,

$ dptools --version

If the above command prints the current version with no errors, you are ready to use DPTools!