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Updates continued#25

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NCCU-Schultz-Lab merged 3 commits into
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updates-continued
Jul 19, 2026
Merged

Updates continued#25
NCCU-Schultz-Lab merged 3 commits into
mainfrom
updates-continued

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This pull request focuses on removing internal project code references and milestone annotations from user-facing comments, docstrings, and inline documentation throughout quantui/app.py and quantui/analytics.py. It also introduces a new mechanism for tracking calculation progress fractions, which will enable more accurate time-remaining estimates in the UI. The most important changes are summarized below.

User-facing documentation cleanup:

  • Removed milestone tags (e.g., M-GPU, M-EST, UXP.2, etc.) and internal references from comments, docstrings, and inline documentation in quantui/app.py and quantui/analytics.py to improve readability and maintainability.

Progress tracking improvements:

  • Added a _fraction field to the _LogCapture class and a new set_progress_fraction method, allowing calculation modules to report completion fractions (0..1). The elapsed time ticker can now use this for more accurate, self-correcting time-remaining estimates. [1] [2]
  • The main app class now tracks the active log via _active_log so it can access the reported progress fraction during a calculation.

No functional changes were made to calculation logic or UI components; the changes are primarily to improve code clarity and introduce a foundation for enhanced progress reporting.

Add B2 progress plumbing so live remaining-time estimates can use real completion fractions when available. `_LogCapture` now stores a clamped progress fraction, `log_utils.emit_progress()` duck-types to streams that support it, and the elapsed chip prefers a self-correcting fraction-based ETA before falling back to the prior static estimate.

Wire fraction reporting into PES scans (exact point completion) and geometry optimization (fmax convergence trend), and disable optimizer fraction reporting for reorganization-energy sub-optimizations to avoid oscillating ETA resets. Extend app tests to cover fraction emission/clamping, no-op behavior on plain streams, and ETA selection/fallback behavior.
This adds B3 geometry-optimization progress improvements by recording `n_steps` in performance logs and introducing `calc_log.estimate_opt_steps()` to derive a median historical step prior from converged runs. `QuantUIApp` now passes that estimate into `optimize_geometry()`, and optimizer status/progress uses it to show `step k/~N` and floor early progress when fmax-based fractions are noisy. Tests were added for `n_steps` persistence and `estimate_opt_steps()` behavior (median, empty history, and filtering of unconverged/other calc types).
Removes roadmap/issue shorthand (e.g., M-*, EST.*, UXP.*, BUG.*) from comments and docstrings across the QuantUI modules, replacing them with neutral, date/context-based wording. This is a documentation-only readability pass to reduce internal jargon and keep implementation notes understandable without roadmap cross-references; runtime behavior is unchanged.
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NCCU-Schultz-Lab merged commit 249b019 into main Jul 19, 2026
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@NCCU-Schultz-Lab
NCCU-Schultz-Lab deleted the updates-continued branch July 19, 2026 02:59
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