Installation

Note

The latest version requires Python 3.7 or later.

Install via conda

You can setup a conda environment to obtain conda, and install ReacNetGenerator easily with conda:

conda install reacnetgenerator -c conda-forge
reacnetgenerator -h

Install via pip

# upgrade pip as old pip may not be supported
pip install -U pip
pip install reacnetgenerator
reacnetgenerator -h

See also Tutorial: Installation.

Install via uv

If you have installed uv, you could use uv tool to install ReacNetGenerator:

uv tool install reacnetgenerator
reacnetgenerator -h

Docker images

If you have installed Docker, an official Docker image is provided:

docker run ghcr.io/deepmodeling/reacnetgenerator reacnetgenerator -h

When analyzing trajectories, you need to monut the local directory into the container.

If your HPC node has installed Singularity, you can also used it:

singularity run docker://ghcr.io/deepmodeling/reacnetgenerator reacnetgenerator -h

Note

See the build guide if you want to build ReacNetGenerator from source.