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Installation

This guide covers different ways to install Graph ID on your system.

Requirements

  • Python 3.11 or higher
  • A C++ compiler (for building from source)

Install from PyPI

The simplest way to install Graph ID is from PyPI:

pip install graph-id-core

Optional: Database Component

If you want to search structures in the Materials Project database:

pip install graph-id-db

Install from Source

For development or to get the latest features:

1. Clone the Repository

git clone https://github.com/kmu/graph-id-core.git
cd graph-id-core

2. Initialize Git Submodules

The C++ build requires several submodules (pybind11, Eigen, GTL):

git submodule update --init --recursive

Required Step

Without initializing submodules, the installation will fail during the CMake build step.

3. Install the Package

pip install -e .

poetry install

Next Steps