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Easy install the latest development version

DeePMD-kit is actively developed in the devel branch. The documentation of the latest version matches the devel branch.

The following is the way to install the pre-compiled packages without building from source. All of them are built with GitHub Actions.

Install with docker

The devel tag is used to mark the latest development version with CUDA support:

docker pull ghcr.io/deepmodeling/deepmd-kit:devel

Install with pip

Below is an one-line shell command to download the artifact containing wheels and install it with pip:

pip install -U --pre deepmd-kit[gpu,cu11,lmp] --extra-index-url https://deepmodeling.github.io/deepmd-kit/simple

cu11 and lmp are optional, which is the same as the stable version.

Download pre-compiled C Library

The pre-comiled C library can be downloaded from here, or via a shell command:

wget https://nightly.link/deepmodeling/deepmd-kit/workflows/package_c/devel/libdeepmd_c.zip && unzip libdeepmd_c.zip