UI fixes#23
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Simplified the Reorganization Energy flow by removing the dedicated "Calc. Reorganization Energy" button and relying on the existing calc-type selector + shared Run Calculation path. Cleaned up related app wiring/state toggles and updated tests/docs to match the single-path behavior. Also adjusted method/basis descriptor cards to a horizontal, wrapping layout and streamlined the run-controls row to keep the setup UI more compact.
Adds a new `calc_type` help topic, wires a new `?` button beside the Calc. Type dropdown, and routes it through `app_runflow`/`app.py` so the Help overlay opens directly to calculation-type guidance. Also restores open-shell guidance in setup notes with a dynamic hint that appears only when multiplicity > 1, warning RHF users to switch to UHF (or DFT) and showing informational text for unrestricted methods. Includes new app tests covering the help topic/button behavior and open-shell hint visibility/content.
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This pull request makes several improvements to the QuantUI application, focusing on user guidance and interface clarity. The most significant updates are the addition of a dedicated help button for calculation types, restoration of open-shell guidance, and simplification of the UI by removing a redundant "Reorganization Energy" auto-run button. The changes also include corresponding tests to ensure these features work as intended.
User guidance enhancements:
Added a "?" help button next to the calculation type dropdown (
calc_type_dd) that opens a new help topic explaining all calculation types, their purposes, and typical workflows. The help content is provided inhelp_content.pyunder the "calc_type" topic. [1] [2] [3] [4] [5] [6] [7] [8]Restored the open-shell (multiplicity > 1) guidance hint, which dynamically appears below the calculation type selector. It warns users when RHF is selected for open-shell systems and provides informational messages for UHF/DFT methods. [1] [2] [3] [4] [5] [6] [7]
UI simplification and cleanup:
_reorg_auto_btn). The reorganization energy calculation is now initiated solely through the calculation type dropdown and the shared "Run Calculation" button, reducing redundancy and streamlining the workflow. [1] [2] [3] [4] [5] [6] [7] [8]Testing improvements:
Layout and visual updates:
VBox) to a horizontal row (HBox) for a more compact and visually appealing layout, and added a gap for better spacing.These changes collectively improve the clarity, usability, and maintainability of the QuantUI interface.