xraylabtool 0.4.1

Ultra-fast Python package for X-ray optical properties calculation with CXRO/NIST data, CLI tools, and synchrotron applications

XRayLabTool

Ultra-fast Python package and CLI for calculating X-ray optical properties of materials using CXRO/NIST atomic scattering factor data. Supports NumPy and JAX backends for CPU/GPU acceleration.

Installation

pip install xraylabtool

# With JAX backend for GPU acceleration
pip install xraylabtool[jax]

# With matplotlib for publication plots
pip install xraylabtool[plots]

# Development (uses uv)
git clone https://github.com/imewei/pyXRayLabTool.git
cd pyXRayLabTool
uv sync

Quick Start

Python API

import xraylabtool as xlt

# Single material at 10 keV
result = xlt.calculate_single_material_properties("SiO2", 10.0, 2.2)
print(f"Critical angle: {result.critical_angle_degrees[0]:.3f}°")
print(f"Attenuation length: {result.attenuation_length_cm[0]:.2f} cm")

# Multiple materials comparison
materials = {"SiO2": 2.2, "Si": 2.33, "Al2O3": 3.95, "C": 3.52}
results = xlt.calculate_xray_properties(
    list(materials.keys()), 10.0, list(materials.values())
)
for formula, r in results.items():
    print(f"{formula:6}: θc = {r.critical_angle_degrees[0]:.3f}°")

Command-Line Interface

xraylabtool calc SiO2 -e 10.0 -d 2.2           # Single material
xraylabtool calc Si -e 5-15:11 -d 2.33 -o out.csv  # Energy sweep
xraylabtool convert energy 8.048,10.0 --to wavelength
xraylabtool formula Al2O3                         # Formula analysis
xraylabtool bragg -d 3.14,2.45 -e 8.048          # Bragg angles
xraylabtool batch materials.csv -o results.csv    # Batch processing
xraylabtool completion install                    # Shell tab-completion

GUI

python -m xraylabtool.gui

Single-material analysis and multi-material comparison with interactive plots and CSV/PNG export.

Calculated Properties

Property	Field	Unit
Dispersion coefficient	dispersion_delta	dimensionless
Absorption coefficient	absorption_beta	dimensionless
Scattering factors	scattering_factor_f1, f2	electrons
Critical angle	critical_angle_degrees	degrees
Attenuation length	attenuation_length_cm	cm
Scattering length density	real_sld_per_ang2, imaginary_sld_per_ang2	Å⁻²

All properties are returned as NumPy arrays in the XRayResult dataclass, supporting single energies or energy sweeps.

Backend Selection

import xraylabtool as xlt

# Switch to JAX for JIT-compiled GPU acceleration
xlt.set_backend("jax")

# Switch back to NumPy (default)
xlt.set_backend("numpy")

Scientific Background

Calculations use Henke, Gullikson, and Davis atomic scattering factor tabulations (0.03–30 keV):

• Refractive index: n = 1 - δ - iβ
• Critical angle: θc = √(2δ)
• Attenuation: Beer-Lambert law with μ = 4πβ/λ

Documentation

Full documentation: pyxraylabtool.readthedocs.io

• API Reference
• CLI Guide
• Migration Guide (v0.3 → v0.4)
• Architecture Decisions
• Changelog

Development

uv sync                          # Install dependencies
uv run pytest                    # Run tests
uv run ruff check .              # Lint
uv run ruff format .             # Format
uv run sphinx-build docs docs/_build  # Build docs
make test                        # Or use Makefile shortcuts

Citation

@software{xraylabtool,
  title = {XRayLabTool: High-Performance X-ray Optical Properties Calculator},
  author = {Wei Chen},
  url = {https://github.com/imewei/pyXRayLabTool},
  version = {0.4.1},
  year = {2024--2026}
}

License

MIT License. See LICENSE for details.

Acknowledgments

• CXRO — Atomic scattering factor databases
• NIST — Reference data and validation