Repository navigation
Conversation
…rce flips. The previous roughness score was scale-invariant and only covered 14 main-group dimers, so it missed equilibrium geometry and the short-range wall. Co-authored-by: Cursor <cursoragent@cursor.com>
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #456 +/- ##
==========================================
+ Coverage 65.19% 69.45% +4.26%
==========================================
Files 37 37
Lines 1879 2092 +213
Branches 230 251 +21
==========================================
+ Hits 1225 1453 +228
+ Misses 602 587 -15
Partials 52 52 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
The scored reference was already committed, but as one 91 KB line, so the pull request diff looked like the old curves had been deleted. Co-authored-by: Cursor <cursoragent@cursor.com>
Each of the 87 stored curves runs from 0.8 covalent radii to 6 Å with a short-range wall, and bound curves that pass the smoothness gate have an interior minimum. Co-authored-by: Cursor <cursoragent@cursor.com>
The published file deleted 45 distances across 11 curves, and the raw spin candidates are not available to fill those holes. Scoring a gappy curve would treat the deletion as if that geometry had never been computed. Co-authored-by: Cursor <cursoragent@cursor.com>
The 76 complete PBE curves are already the contents of diatomics.json, so the loader no longer drops elements or rebuilds the design grid on each read. Co-authored-by: Cursor <cursoragent@cursor.com>
Replace wall-radius and boolean flip metrics with interpretable well-depth error and raw force-flip counts, using explicit blind baselines for aggregation. Co-authored-by: Cursor <cursoragent@cursor.com>
Preserve the simplified PBE diatomic metrics while adopting the latest upstream project refactor. Co-authored-by: Cursor <cursoragent@cursor.com>
Keep the repository's established E/F rule scope explicit and resolve the remaining import-order findings without changing runtime behavior. Co-authored-by: Cursor <cursoragent@cursor.com>
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.
Summary
Test plan
pytest tests/tasks/calculator/test_diatomics.py tests/metrics/test_metrics_calculator.pyhomonuclear_diatomicsfor leaderboard models; stored roughness records will aggregate to a null score until thenMade with Cursor