Merged
Conversation
Combine two separate Julia calls (get_perturb_f_averages_sym and get_perturb_d2v_averages_sym) into a single get_perturb_averages_sym call, cache sparse symmetry matrices in Julia across Lanczos steps, and remove forced GC.gc() calls. This reduces per-call overhead from ~0.33s to ~0.08s, improving gamma-only speedup from 4.21x to 8.22x with 320 configs. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Verifies that mpirun -np 2 produces identical Lanczos coefficients and spectral functions as serial execution, testing the GoParallel code path in MODE_FAST_JULIA with gamma_only. Also sets JULIA_NUM_THREADS=1 in CI for reproducible MPI tests. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Validates that both Lanczos formalisms produce identical Green functions by benchmarking Re[G] and Im[G] at omega=0 and the perturbed mode frequency. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
This version adds the tests for the Wigner evolution.
Added the documentation
Reduce Python-Julia bridge overhead (4.2x -> 8.2x gamma speedup)
This was referenced Feb 15, 2026
Fixed two tests to use the new Wigner representation
Add docs.yml workflow to build and deploy MkDocs documentation to GitHub Pages on pushes to main. Remove references to missing API doc pages (tools, perturbations, parallel) from mkdocs.yml nav to avoid build failures with --strict. Co-Authored-By: Claude Opus 4.6 <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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This branch includes a variation that allows for using a gamma-only perturbations.
This is very useful for very large supercell, when we have a gamma perturbation that speedup a lot the calculation