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Implement a modified Gram-Schmidt orthonormalization algorithm#284

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janbridley wants to merge 18 commits into
boxfrom
feat/gramschmidt
Open

Implement a modified Gram-Schmidt orthonormalization algorithm#284
janbridley wants to merge 18 commits into
boxfrom
feat/gramschmidt

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@janbridley
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Description

  • Useful as a fast but less numerically stable approach to things like QR. Can also be used in testing QR, and for LLL which I need for a personal project

Motivation and context

Resolves #???

How has this been tested?

Checklist:

  • I have reviewed the Contributor Guidelines.
  • I agree with the terms of the hoomd-rs Contributor Agreement.
  • My name is on the list of contributors (doc/src/credits.md) in the pull request source branch.
  • I have summarized these changes in release-notes.md following the established format.

@janbridley janbridley changed the base branch from trunk to box May 4, 2026 00:34
@janbridley janbridley requested a review from tfteague May 5, 2026 20:24
@janbridley janbridley marked this pull request as ready for review May 5, 2026 20:26
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Code-wise, everything looks good to me to be merged in to box. Should we add a disclaimer about usage (e.g. when to prefer using QR)? Also, I wonder, how far do we want to go in terms of implementing & supporting LA algorithms as part of hoomd-rs vs. having the users supply their own code for these operations?

@janbridley
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Code-wise, everything looks good to me to be merged in to box. Should we add a disclaimer about usage (e.g. when to prefer using QR)? Also, I wonder, how far do we want to go in terms of implementing & supporting LA algorithms as part of hoomd-rs vs. having the users supply their own code for these operations?

I'll add a note re: using the other QR code. IN terms of supporting LA more generally, my goal is to implement what we have a need/clear use case for but I can definitely see a more minimal set being valuable

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2 participants