XRD Phase Finder 1.1.4

XRD Phase Finder 1.1.4

• Added independent physical and total background handling with persistent tuning controls.
• Added per-pattern XRD cropping from the top toolbar, including multiple 2theta ranges per pattern.
• Added sample-card phase rows with unit-cell parameters and lightweight Pawley-style cell refinement.
• Improved candidate profiles, difference-curve rendering and experimental Gain (%) ranking.
• Fixed Gain (%) calculation with NumPy 2.x.
• Preserved user-tuned backgrounds while adding phases and recalculating overlays.

Downloads

• Windows: XRD_Phase_Finder_Setup_1.1.4.exe

XRD Phase Finder 1.1.3

XRD Phase Finder 1.1.3

• Fixed a candidate-search hang that could appear after repeated searches and phase-preview loading.
• Improved local cache use during candidate browsing so already downloaded phase data is reused more reliably.
• Kept the stable 1.1.1-style startup path and removed release startup logging that created extra launcher/startup log files.
• Kept setup logging only for environment installation, where it is needed for progress and failure diagnostics.

Downloads

• Windows: XRD_Phase_Finder_Setup_1.1.3.exe
• macOS: XRD_Phase_Finder_macOS_1.1.3.zip

XRD Phase Finder 1.1.2

XRD Phase Finder 1.1.2

• Added per-profile plot visibility controls for experimental patterns, candidate preview sticks, calculated totals, individual phase profiles, backgrounds, phase tick marks, peak labels and unknown peaks.
• Improved multi-pattern plotting so the active profile can be configured independently while displayed XRD patterns keep stable colors.
• Reworked candidate preview rendering: preview sticks now follow the active profile baseline and peak labels are disabled by default.
• Improved synchronization between the View tab and plot context-menu layer toggles.
• Added caching-oriented changes for candidate previews and phase-search browsing to reduce repeated CIF enrichment and profile recalculation.
• Reduced candidate-table redraw overhead for large search results.
• Fixed normalization so unprocessed imported XRD files are also passed to the Finder calculation in normalized form when Normalize is enabled.
• Continued the experimental foundation for Match (%) and Gain (%); these values are visible but still considered under tuning.

Downloads

• Windows: XRD_Phase_Finder_Setup_1.1.2.exe
• macOS: XRD_Phase_Finder_macOS_1.1.2.zip

SHA256

13802bd8c48c259ecc3479c8b3e07f1487102493504ec64f64e717781a1c30e2  XRD_Phase_Finder_Setup_1.1.2.exe
24a3d395b40153fa4be22a82b7f980ed3a43934ca8145e564d01839ad60d715f  XRD_Phase_Finder_macOS_1.1.2.zip

XRD Phase Finder 1.1.1

XRD Phase Finder 1.1.1

• Added the foundation for separate Match (%) and experimental Gain (%) candidate metrics. These values are now visible separately and will be tuned further.
• Added local residual scoring infrastructure for mixtures, intended to help rank possible second and third phases after a first phase is selected.
• Kept Match (%), Gain (%) and I/Ic as separate candidate-table values.
• Finder profile calculations now explicitly include Cu K-alpha1/K-alpha2 doublet contributions.
• Finder background estimation now uses the shared robust XRD background estimator.
• Added a Normalize checkbox that scales observed XRD patterns to Imax = 100 for display and phase search without changing the original data.

XRD Phase Finder 1.1.0

XRD Phase Finder 1.1.0

Feature release focused on Phase Finder maintainability, background correction and cross-platform setup improvements.

Download

• Windows: XRD_Phase_Finder_Setup_1.1.0.exe
• macOS: XRD_Phase_Finder_macOS_1.1.0.zip

Checksums:

SHA256  c4ea94cb01102df81da25eb2437798f98cbdd88c85e38912a17173f363ac6a9d  XRD_Phase_Finder_Setup_1.1.0.exe
SHA256  6c53a789f6b5a621752426b9b369862f84804c502a9e6e1a1df325055f8ba17e  XRD_Phase_Finder_macOS_1.1.0.zip

Changed

• Refactored the Phase Finder workspace into smaller action, renderer and state modules.
• Added pybaselines-backed background estimation with conservative fallbacks when pybaselines is unavailable.
• Improved Finder project-state persistence for observed patterns, selected candidates and workspace settings.
• Added macOS setup/update helpers and release archive tooling.
• Added a startup notice for first launch after install or update, explaining that setup, cache creation and database preparation can take time.
• Kept PySide6 pinned to 6.7.3 for Windows 10 startup stability.

Verification

• Python modules compile successfully.
• Ruff checks pass with Miller-index h, k, l notation allowed.
• Offscreen Phase Finder window smoke test passes.
• Preprocessing/background smoke test passes with pybaselines installed.

XRD Phase Finder 1.0.4

XRD Phase Finder 1.0.4

Patch release focused on Windows 10 startup reliability, in-app update testing, and basic project tree management.

Download

• Download Windows installer: XRD_Phase_Finder_Setup_1.0.4.exe

Changed

• Pinned PySide6 to a Windows 10 friendly Qt runtime line instead of installing the newest available Qt wheel.
• Setup now upgrades or downgrades existing packages to match the packaged requirements, so old shared environments are repaired during install.
• Automatic updates now try PowerShell download, BITS, and curl.exe before falling back to the browser.
• Added earlier launcher diagnostics for startup failures before the main application window appears.
• The startup preview closes when the visible application window appears, not only when Python exposes a main window handle.
• Kept software rendering defaults for Qt on older graphics drivers.
• Added right-click project tree actions for XRD/CIF entries: Open, Rename, and Delete.
• Added F2 rename and Delete key shortcuts for project tree items.

Verification

• PowerShell launcher syntax check passes.
• Python UI modules compile successfully.
• Windows installer builds as XRD_Phase_Finder_Setup_1.0.4.exe.
• Setup log should show PySide6==6.7.3 being installed or already satisfied.

XRD Phase Finder 1.0.3

XRD Phase Finder 1.0.3

Patch release for testing the in-app update flow and improving Windows startup reliability.

Changed

• Added a visible Save project button in the Phase Finder workspace.
• Stored smoothed and background-corrected XRD curves on each project pattern, so preprocessing is preserved when switching samples in multi-pattern mode.
• Saved preprocessing state in project JSON manifests.
• Added Qt software-rendering fallback for Windows 10 systems that crash during PySide startup with native graphics drivers.
• Improved startup diagnostics with Python stdout/stderr logging.

Verification

• Python modules compile successfully.
• Project JSON save smoke test includes processed XRD points and background-removal state.
• Windows installer builds as XRD_Phase_Finder_Setup_1.0.3.exe.

XRD Analysis Toolkit 1.0.1

XRD Analysis Toolkit 1.0.1

Patch release for XRD Finder.

Fixed

• Fixed HTTPS/SSL certificate handling for online COD, RRUFF, CCDC and manual COD archive downloads by installing certifi and using a shared SSL context.
• Restored automatic plot fitting after adding one or more calculated phases when a single XRD pattern is displayed.
• Candidate preview still preserves the current zoom while browsing the candidate table.
• Removed the old default project name from the XRD Finder GUI.
• Moved XRD Finder into the XRD_Finder/ application folder inside the shared XRD_Analysis_Toolkit repository layout.
• Moved XRD Finder databases, caches and temporary working data to XRD_Finder/data/ by default.
• Replaced remaining public XRD Manager window labels with XRD Analysis Toolkit / XRD Finder names.
• Clarified that setup scripts create a shared Toolkit .venv in the repository root.
• Synchronized package metadata version with the release number.

Verification

• Python package compilation passed with Python 3.11.
• GUI and CLI imports passed.
• Phase Finder window smoke test passed in offscreen mode.

XRD Analysis Toolkit 1.0.0

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

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.

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.