XRD Finder v0.2.0 beta

XRD Analysis Toolkit 0.2.0

Beta release focused on the standalone XRD Phase Finder workflow.

Highlights

• Multi-XRD display with One / All selected modes.
• Vertical offset slider for stacked diffraction patterns.
• Stable zoom behavior: zoom changes only via Reset view or Show full pattern.
• Drag-and-drop import for XRD and CIF files.
• Project tree ordering controls for XRD patterns and CIF phases.
• Candidate preview as intensity sticks on the active XRD pattern.
• Persistent selected phase overlays with editable colors.
• Cleaner selected-phase table: color, phase, matched peaks, quantity and I/Ic.
• Improved COD/CIF parsing for phase names, formulas, publication metadata, cell parameters and atom positions.
• Database management for user CIFs, COD local/online, RRUFF, CCDC/CSD and Materials Project.
• High-resolution plot export.

Important Notes

• Large reference databases are not bundled. COD/RRUFF bulk databases must be downloaded or indexed explicitly from the Databases tab.
• Materials Project support is optional and requires requirements-optional.txt plus an API key.
• I/Ic and quantity values are practical search-match estimates, not full-profile refinement results.

Verification

• Python package compilation passed with Python 3.11.
• GUI and CLI entry-point imports passed.
• COD CIF parsing was checked on COD 1525670.
• Local database caches are excluded through .gitignore.

Known Technical Debt

• xrd_manager/ui/analysis_windows.py remains large and should be split before adding larger batch-processing workflows.
• Finder internals should eventually be split into dedicated peak detection, assignment, zero-shift, scaling and fitting services.