XRD-utils 5.0

A Python package for visualizing and analyzing X-ray Diffraction (XRD) experimental data, providing tools to process, visualize, and extract meaningful insights from XRD patterns and measurements.

XRD-utils is a Python package for loading, aligning, analyzing, and visualizing X-ray diffraction (XRD) data, including line scans and reciprocal space maps.

Project Links

• Source: https://github.com/yig319/XRD-utils

• Issues: https://github.com/yig319/XRD-utils/issues

• PyPI: https://pypi.org/project/XRD-utils/

Installation

Install from PyPI:

pip install XRD-utils

Install from source:

git clone https://github.com/yig319/XRD-utils.git
cd XRD-utils
pip install -e .

Clone On A New Desktop

From a fresh machine, use:

git clone https://github.com/yig319/XRD-utils.git
cd XRD-utils
python -m venv .venv
source .venv/bin/activate
pip install -U pip
pip install -r requirements-dev.txt
pip install -e .

Notes:

• requirements.txt contains runtime dependencies.

• requirements-dev.txt includes runtime + test/build/docs tooling.

Quick Start

import numpy as np
from xrd_utils.xrd_utils import detect_peaks, calculate_fwhm

# Example synthetic profile
x = np.linspace(40, 50, 500)
y = np.exp(-((x - 45.0) ** 2) / 0.02) + 0.05

peak_x, peak_y = detect_peaks(x, y, num_peaks=1, prominence=0.1)
fwhm, amp, left, right = calculate_fwhm(x, y, peak_x[0])

Runnable Demo

Try a full synthetic workflow (peak detection, FWHM, alignment, and plotting):

# from repo root
PYTHONPATH=src python examples/demo_xrd_scan.py

This writes a demo figure to examples/output/demo_xrd_scan.png.

Features

• Peak detection and alignment utilities for XRD scans.

• FWHM estimation and fringe-based thickness estimation helpers.

• Visualization for stacked 1D XRD scans.

• Reciprocal space mapping (RSM) plotting tools.

Documentation

Sphinx documentation is provided in the docs directory.

Build docs locally:

pip install -r docs/requirements.txt
pip install -e .
sphinx-build -b html docs docs/_build/html

License

This project is licensed under the MIT License. See LICENSE.txt.