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Installation

This page explains how to install ReaxKit and verify the CLI.

Requirements

  • Python >= 3.9
  • Linux, macOS, or Windows

Core dependencies are installed automatically with pip.

Some features need optional packages or external tools: - plotting packages (via extras) - trajectory backends (via extras) - ffmpeg for video workflows

Install from PyPI (base)

pip install reaxkit

This installs the core package and core dependencies only.

Install with extras

To install optional dependencies for specific features, follow these commands:

pip install "reaxkit[plot]"
pip install "reaxkit[trajectory]"
pip install "reaxkit[webui]"
pip install "reaxkit[all]"

where the last one installs all optional dependencies.

Available extras include: - plot - webui - trajectory - materials - graph - ml - io - engines - all

Install from source

If you want to install the latest development version (which is not yet publihsed on PyPI, and hence not installable yet using pip) or contribute, you can clone the repository and install from source:

git clone https://github.com/ali-m-dinani/reaxkit.git
cd reaxkit
pip install .

For editable development install (i.e., changes to source code are reflected without reinstalling), use:

pip install -e .

or with extras:

pip install -e ".[plot,trajectory]"

Verify installation

To make sure ReaxKit is installed correctly, run the following command in your terminal:

reaxkit help -h

If the help message appears, installation is successful.

Notes

  • If gen-video fails, ensure ffmpeg is installed and available in PATH.
  • Some optional backends may have platform-specific install constraints.