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Try to take un-skewed basis vectors for monoclinic #69

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merged 2 commits into from
Feb 8, 2025

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@lan496 lan496 commented Feb 8, 2025

Closes #63

This PR degrades calculation speeds for monoclinic crystal structures, but I think it is inevitable to refine their basis vectors with care.

@lan496 lan496 added the enhancement New feature or request label Feb 8, 2025
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codecov-commenter commented Feb 8, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 88.35%. Comparing base (061040d) to head (689e4b6).

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #69      +/-   ##
==========================================
+ Coverage   87.94%   88.35%   +0.41%     
==========================================
  Files          45       45              
  Lines        5774     5866      +92     
==========================================
+ Hits         5078     5183     +105     
+ Misses        696      683      -13     

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@lan496 lan496 marked this pull request as ready for review February 8, 2025 04:23
@lan496 lan496 merged commit 90923b5 into main Feb 8, 2025
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@lan496 lan496 deleted the monoclinic-standardization-again branch February 8, 2025 04:24
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skewed basis vectors in monoclinic standardized crystal structure
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