UXP Updates

[NCCU-Schultz-Lab]

This pull request introduces several user experience (UXP) improvements and feature enhancements to the QuantUI application, focusing on better feedback during calculations, improved file handling, and more discoverable educational content. The changes include new UI elements, enhanced log and file preview capabilities, and more responsive controls for molecular orbital visualization.

User Experience Improvements

• Added a provisional run header that displays instantly when a calculation is started, giving immediate feedback before the full log banner appears (_write_provisional_run_header in quantui/app_runflow.py).
• The cancel button now provides more immediate visual and textual feedback when clicked, including a direct log message and updated button state (_on_cancel in quantui/app.py). [1] [2] [3]

Visualization and Controls Enhancements

• Added a "By index" mode to the orbital isosurface controls, allowing users to select any molecular orbital by index, and made the corresponding input field dynamically appear/disappear (_plot_export_row in quantui/app_builders.py, _on_orb_toggle_changed in quantui/app.py). [1] [2] [3] [4]
• Introduced an inline "calculating" spinner for isosurface generation and improved the styling of 3D viewer frames for clearer visualization boundaries (quantui/app.py style block, quantui/app_builders.py). [1] [2] [3] [4] [5] [6]

Log and File Handling

• The app's log directory is now directly accessible from the file picker, and JSONL event logs are tailed from the end (showing the newest records) for better usability with large logs (_files_allowed_roots, _format_files_root_label, _preview_file_path in quantui/app.py). [1] [2] [3] [4]

Educational Content and Layout

• Replaced the old inline educational notes with compact method and basis descriptor cards, improving discoverability and keeping the UI uncluttered (build_shared_widgets, build_calc_setup in quantui/app_builders.py, class attributes in quantui/app.py). [1] [2] [3] [4]

Codebase Maintenance

• Refactored the CalcCancelled exception to a shared module for consistent cancellation handling across calculation modules (quantui/app.py). [1] [2] [3]

These changes collectively make the application more responsive, informative, and user-friendly, especially during long-running calculations and when exploring results.