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Non-unique Games w/ Symmetry#1391

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j-c-c wants to merge 38 commits into
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nug
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Non-unique Games w/ Symmetry#1391
j-c-c wants to merge 38 commits into
developfrom
nug

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@j-c-c

@j-c-c j-c-c commented Jun 15, 2026

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Adds the port of Ruiyi's NUG algorithm that handles Cn/Dn symmetric molecules.

As of now, most variables names have been left as in the original code. Many methods have been optimized via broadcasting/vectorization. GPU logic is now handled via the xp namespace. Other code alterations were made to fit within our orientation estimation framework and class structure. Additional changes were made to leverage in-house methods such as PolarFT, Handling non-zero offset images, and symmetry parsing.

@j-c-c j-c-c self-assigned this Jun 15, 2026
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codecov Bot commented Jun 15, 2026

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Codecov Report

❌ Patch coverage is 84.15016% with 152 lines in your changes missing coverage. Please review.
✅ Project coverage is 90.27%. Comparing base (24ad316) to head (22cde0d).
⚠️ Report is 1 commits behind head on develop.

Files with missing lines Patch % Lines
src/aspire/abinitio/commonline_nug.py 82.36% 152 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #1391      +/-   ##
===========================================
- Coverage    90.68%   90.27%   -0.42%     
===========================================
  Files          135      136       +1     
  Lines        14663    15604     +941     
===========================================
+ Hits         13297    14086     +789     
- Misses        1366     1518     +152     

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