2.1. Install DP-GEN

There are various methods to install DP-GEN. Users can choose a suitable method depending on the machine environment. The following is a detailed description of two easy methods.

2.1.1. Install with pip

Users can use pip to install the DP-GEN if their machine can be connected to the internet. One can install DP-GEN directly by

pip install dpgen

2.1.2. Install with source code

Users can use the source code to install the DP-GEN if their machine cannot be connected to the internet. One can download the source code of DP-GEN by

git clone https://github.com/deepmodeling/dpgen.git

then you can install DP-GEN easily by:

cd dpgen
pip install --user .

With this command, the dpgen executable is install to $HOME/.local/bin/dpgen. You may want to export the PATH by

export PATH=$HOME/.local/bin:$PATH

2.1.3. Verify the installation

If the installation is successful, DP-GEN (dpgen) will be available to execute. To test the installation, you may execute

dpgen -h

the terminal will show the help information like

usage: dpgen [-h]

dpgen is a convenient script that uses DeepGenerator to prepare initial data, drive DeepMDkit and analyze results. This script works based on several sub-commands with their own options. To see the options for the sub-commands, type "dpgen sub-command -h".