Claude/xyz multi file geometry vqv rx#91
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This major feature release adds support for: Multi-geometry XYZ files: - parseMultiXYZ() parses XYZ files with multiple structures - isMultiFrameXYZ() detects multi-frame files automatically - validateMultiXYZ() validates all frames with detailed error reporting - parseXYZAuto() smart parser that handles both single and multi-frame CIF file support: - New cifParser.js using crystcif-parse library - Automatic fractional to Cartesian coordinate conversion - Multi-block CIF file support - Metadata extraction (cell params, space group) Multiple file upload: - Upload multiple files at once (.xyz and .cif) - Structure selector with navigation buttons - Display structure count and format info Enhanced reporting: - PDF report includes structure name and file format - CSV export includes Structure column when applicable - Updated version references to v1.5.0 Tests: - 52 file parser tests all passing - Tests for isMultiFrameXYZ, countXYZFrames, validateMultiXYZ - Tests for parseMultiXYZ and parseXYZAuto
- Update README.md with new features section for file format support - Update Input Format section with multi-geometry XYZ and CIF examples - Update basic workflow to reflect new structure selection step - Update CHANGELOG.md with multi-file/CIF feature details - Update .zenodo.json version and add CIF/XYZ keywords - Update CITATION.cff version to v1.5.0 and date
- Add useBatchAnalysis hook for analyzing all structures at once - Add BatchResultsDisplay component with summary table and expandable details - Add generateBatchPDFReport() for combined PDF reports with summary + detailed sections - Add generateBatchCSVReport() for exporting all structures to CSV - Update App.js to detect batch mode and show batch UI when multiple structures loaded - Update FileUploadSection to hide individual selector in batch mode Batch mode automatically activates when: - Multi-geometry XYZ file is loaded (multiple structures in one file) - Multiple files are uploaded simultaneously Features: - Summary table showing Structure | Metal | CN | Best Geometry | CShM | Quality - Expandable detailed results for each structure - Progress indicator during batch analysis - Batch PDF report with statistics and per-structure tables - Batch CSV with summary and detailed sections
- Fix import error: use default export calculateShapeMeasure - Add calculateAllShapeMeasures helper to iterate through geometries - Hide "Current structure info" in batch mode
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