Repository navigation
Release 1.0.0: rewrite OnsagerDecomposer as an installable package - #1
Merged
Merged
Conversation
Replace the 6,400-line research module with a small package (src/onsagerdecomposer) that runs one pipeline for liquids, polymers and crystals: shells -> events -> decompose -> self_diffusion_table. - Correlations from per-event collective sums instead of particle pairs (full self + distinct decomposition in seconds instead of hours to days). - Shells computed once at the finest stride and subsampled for every window length. - Event and macrostate rules as small functions, easy to extend. - Crystal (site network) support, unit tests, CI, benchmarks reproducing the archived results of the legacy code, README with paper fit windows, logo. - Legacy v0.5.3 code kept in legacy/ for reference. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Replace the 6,400-line research module with a small package (src/onsagerdecomposer) that runs one pipeline for liquids, polymers and crystals: shells -> events -> decompose -> self_diffusion_table.