Changelog

Changes to XRayLabTool are documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Version Categories

  • Added: New features

  • Changed: Changes in existing functionality

  • Deprecated: Soon-to-be removed features

  • Removed: Now removed features

  • Fixed: Bug fixes

  • Security: Vulnerability fixes

v0.4.1 (2026-04-07)

Fixed

  • Version bump for patch release

v0.4.0 (2026-04-07)

Added

  • Backend abstraction layer (xraylabtool.backend) supporting NumPy and JAX backends

  • set_backend("jax") / set_backend("numpy") for runtime backend switching

  • InterpolationFactory for backend-agnostic PCHIP interpolation (scipy ↔ interpax)

  • PyQtGraph-based interactive plotting widgets (replaces matplotlib in GUI)

  • JAX float64 auto-configuration at package import time

  • 202 characterization tests with golden-value assertions for migration safety

  • Optional [jax] dependency group: pip install xraylabtool[jax]

  • Optional [plots] dependency group for matplotlib (publication plots)

  • Architecture Decision Records in docs/architecture/

  • Security scanning workflow and license compliance auditing

Changed

  • All core computation modules now use backend ops instead of direct NumPy

  • GUI plotting migrated from matplotlib to PyQtGraph for interactive performance

  • ColorPalette.mpl_cycle renamed to ColorPalette.plot_cycle

  • apply_matplotlib_theme() replaced with apply_pyqtgraph_theme()

  • scipy.constants eliminated from utils.py (uses constants.py directly)

  • matplotlib moved from required to optional dependency

  • ReadTheDocs migrated to uv-based builds on Ubuntu 24.04 / Python 3.13

  • CI updated to Python 3.13, latest GitHub Actions with SHA-pinned versions

Deprecated

  • optimization/vectorized_core.py manual SIMD heuristics (use JAX backend instead)

  • optimization/optimized_core.py monkey-patching (use set_backend('jax'))

Removed

  • ScalarFriendlyArray numpy subclass (replaced with plain numpy arrays)

  • Direct matplotlib dependency (now optional via [plots] extra)

  • Direct scipy.constants usage in computation path

v0.3.0 (2025-12-15)

Added

  • GUI modernization: dark mode toggle with persistent preferences

  • New theme engine supporting light and dark themes

Security

  • Replaced python-jose with PyJWT to address Minerva attack vulnerability

Fixed

  • Plot clipping issues with scrollbars

  • Single-point plot visibility in energy sweeps

  • Log path toggle contrast

  • GUI smoke test made non-blocking for CI reliability

Maintenance

  • Removed obsolete workflows (security.yml, performance-monitoring.yml, dependabot.yml)

  • Simplified lint job to use ruff only (removed isort/black)

  • Updated tool versions in CI

  • Added explicit permissions to all GitHub Actions workflows

v0.2.x (2025)

See the full history in CHANGELOG.md for detailed v0.2.0 through v0.2.7 release notes covering:

  • Enhanced CLI with shell completion support

  • Batch processing from CSV files

  • Performance benchmarking suite (150,000+ calculations/sec)

  • Cross-platform shell completion (bash, zsh, fish, PowerShell)

  • Mamba support and environment isolation

v0.1.0 (2024)

Added

  • Core X-ray optical properties calculations

  • Support for single materials and compounds

  • Complex refractive index calculations (delta, beta)

  • Critical angle and attenuation length calculations

  • Chemical formula parsing

  • Energy-wavelength conversions

  • Basic command-line interface

  • Atomic scattering factor data for 92 elements

Compatibility Matrix

Platform and Python Version Support

Version

Python 3.12

Python 3.13

Windows

macOS/Linux

v0.4.1

✅

✅

✅

✅

v0.4.0

✅

✅

✅

✅

v0.3.0

✅

✅

✅

✅

v0.2.x

✅

✅

✅

✅

v0.1.0

✅

❌

✅

✅

Migration Guides

For upgrading between versions, see: