Glassure

A Python API for data analysis of total x-ray diffraction data. It performs background subtraction, Fourier transform and optimization of experimental data.

Warning, the upgrade from version 1.4.5 to 2.0.0 has removed the GUI - which came with glassure. A new WebGUI based on the version 2 API is available under glassure.vercel.app.

Documentation

The documentation can be found here.

Changelog

The changelog can be found here.

Maintainer

Clemens Prescher (clemens.prescher@gmail.com)

Requirements

• python 3.10+

It is known to run on Windows, Mac OS X and Linux.

Installation

The Glassure package can be installed into your existing python distribution using pypi via:

python -m pip install glassure

Quick Start

Check out the examples directory for complete working examples:

1. Quick Start ⭐

from glassure.pattern import Pattern
from glassure.calc import create_calculate_pdf_configs, calculate_pdf

# Load your data
data = Pattern.from_file("sample.xy")
bkg = Pattern.from_file("background.xy")

# Create configs with defaults - just provide the essentials!
data_config, calculation_config = create_calculate_pdf_configs(
    data=data,
    composition="SiO2",  # or {"Si": 1, "O": 2}
    density=2.2,  # g/cm³
    bkg=bkg,
)

# Calculate PDF
result = calculate_pdf(data_config, calculation_config)

# Access results: S(Q), F(r), g(r)
result.sq.save("sq.xy")
result.fr.save("fr.xy")
result.gr.save("gr.xy")

2. Configuration System (For production)

For more control, use the configuration system with SampleConfig, TransformConfig, and CalculationConfig.

3. Raw Functions (For research/debugging)

For maximum control, use the low-level functions directly.

See the examples directory for complete, documented examples of all three approaches.

Example Datasets

The repository includes test datasets in tests/data/:

• SiO2.xy - SiO2 (silica) X-ray scattering pattern
• SiO2_bkg.xy - Background pattern

Use these with the example scripts to get started!