Rank screen results by Gibbs free energy and report failures - #93
Merged
Conversation
Add rank_by_gibbs(results) returning the successful records sorted by absolute Gibbs free energy (most stable first), exported from ThermoScreening.thermo. The thermo screen CLI now prints this ranking and lists any failed jobs with their error message. Closes #92
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #93 +/- ##
==========================================
+ Coverage 96.94% 96.96% +0.02%
==========================================
Files 28 28
Lines 1702 1714 +12
==========================================
+ Hits 1650 1662 +12
Misses 52 52
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
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
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
screenreturned unordered records and the CLI only printed a count. This adds ranking + failure reporting.rank_by_gibbs(results)(exported fromThermoScreening.thermo) returns thestatus="ok"records sorted byG_total_hartreeascending — most stable first — dropping errors and records without a Gibbs value.thermo screenCLI now prints the ranked list and explicitly lists failed jobs with their error.Tested (sort/filter unit test + CLI output assertions). Docs + full patch coverage.
Closes #92