Introduction

Glassure is a Python library for the calculation of pair distribution functions from X-ray total scattering data.

Getting Started

For a quick introduction to the API, check out the examples directory in the repository, which includes:

  1. Quick Start Example - Minimal code to get started with default settings

  2. Raw Functions Example - Step-by-step walkthrough of the analysis pipeline

  3. Configuration Example - Production-ready approach with full customization

For detailed API documentation, see API - Quickstart and the API Documentation.

Key Features

  • Background subtraction and normalization

  • Fourier transforms (S(Q) → F(r) → g(r))

  • Density optimization (Kaplow method)

  • Multiple scattering factor sources (Hajdu, Brown-Hubbell, xraylib)

  • Soller slit corrections

  • Pydantic-based configuration system for reproducibility