Repository navigation
Refine lower-bound reporting and examples - #35
Merged
Merged
Conversation
dhsohn
marked this pull request as ready for review
July 25, 2026 16:58
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Motivation
I want lower-limit binding estimates to remain available for chemical interpretation rather than being presented as statistical warnings solely because they approach the numerical search bound. Very weak binding can be physically meaningful, while the existing active-bound identifiability gate continues to exclude fits that fail that numerical criterion.
I also found that the synthetic CSV generator had no consumer beyond its regeneration instruction. The checked-in deterministic CSV files are sufficient for tutorials, smoke tests, and regression coverage.
I found five tests that duplicated stronger coverage of the same paths or asserted only a low-value sanity condition. Two CLI end-to-end tests also pinned the absence of retired output files instead of focusing on the current HTML report contract. Removing these checks keeps the suite focused on observable and scientific behavior.
Changes
log10(K)approaches the lower search bound.summary.csvanddecision.txtoutputs while preserving positivereport.htmland replicate-report checks.Verification
python -m pytest -q— 169 passed.python -m ruff check .— passed.synthetic_11.csvCLI smoke — generated one report with no lower-bound warning.git diff --check— passed.