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XRD Analysis Toolkit 1.0.0

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@ABKuznetsov ABKuznetsov released this 04 Jul 07:22
v1.0.0
1e2a768

XRD Analysis Toolkit 1.0.0

First stable release of the standalone XRD Phase Finder workflow.

This release turns the prototype into a practical cross-platform search-match tool for visual phase identification in powder XRD data. It combines observed XRD patterns, CIF-based calculated diffraction profiles, local and online crystallographic sources, reference-card overlays and compound cards in one workflow.

Screenshots

Phase search overview

Candidate preview

Multi-pattern stack

Compound card

Database panel

Highlights

  • Cross-platform launch support for Windows, macOS and Linux.
  • Multi-XRD display with stable zoom, plot ordering and vertical offset control.
  • COD, local CIF, RRUFF, CCDC/CSD, Materials Project and PDF-2 source management.
  • PDF-2 reference-card support from a local Match PDF2-2004 folder.
  • Separate switches for structural CIF data and experimental/reference patterns.
  • Candidate ranking by estimated peak-match probability for locally available structures.
  • CIF-based calculated profiles with persistent selected-phase overlays and editable colors.
  • Compound cards with phase metadata, cell parameters, atom positions, diffraction lines and source links.
  • Drag-and-drop import for XRD patterns and CIF structures.
  • High-resolution plot export.

Data Sources

  • User library: imported CIF files and local saved structures.
  • COD local/bulk: indexed CIF collections or downloaded COD archives.
  • COD online: lightweight online search with background CIF caching.
  • RRUFF: measured powder-pattern reference overlays.
  • PDF-2: optional local Match PDF2-2004 card reader for reference peak overlays.
  • CCDC/CSD: optional DOI/refcode lookup when the CCDC Python API is available.
  • Materials Project: optional API-key based structure search.

User Workflow

  1. Import one or more XRD patterns by button, command line or drag-and-drop.
  2. Select required and optional elements in the periodic table.
  3. Choose which databases should participate in search.
  4. Single-click candidates to preview peaks and inspect the card.
  5. Double-click structural candidates to add them to the selected phase set.
  6. Adjust selected phase colors and build publication-ready figures with high-resolution export.

Important Notes

  • Large COD/RRUFF/PDF-2 databases are not bundled. They are user-managed from the Databases tab.
  • PDF-2 support expects local Match/PDF-2 files and does not redistribute database content.
  • Materials Project support is optional and requires requirements-optional.txt plus an API key.
  • I/Ic, quantity and probability values are search-match aids, not a replacement for full-profile refinement.
  • The software is intended for initial phase identification and interpretation. Use dedicated refinement software for final quantitative Rietveld refinement.

Verification

  • Python package compilation passed with Python 3.11.
  • GUI and CLI entry-point imports passed.
  • Phase Finder window smoke test passed in offscreen mode.
  • Linux shell launcher syntax checks passed.
  • Local cache/data folders remain excluded through .gitignore.

Known Technical Debt

  • xrd_manager/ui/analysis_windows.py is still the largest module and should be split before the next major batch-processing work.
  • Finder internals should continue moving toward dedicated peak detection, assignment, zero-shift, scaling and fitting services.
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