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brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Final supercell construction fix?? #131

Closed brainandforce closed 1 year ago

brainandforce commented 2 years ago

I think I figured it out - I need get the translation bounds from the Smith normal form of the matrix. In order to do this, I wrote NormalForms.jl - which might be overkill, but at least it gets the job done.

brainandforce commented 2 years ago

CI's going to fail on this branch because NormalForms.jl isn't registered yet. I'll wait until it is to merge it.

In the meantime, I'll link this reference on the Smith normal form: https://lan496.github.io/dsenum/supercell.html

brainandforce commented 2 years ago

@pcross0405 I'm going to want your help in dissecting the resource I linked. Specifically, the portion on the permutation groups, because I think one of the reasons the check is failing is because the SNF matrix exists in a particular order with its factors.

codecov[bot] commented 1 year ago

Codecov Report

Base: 34.29% // Head: 34.20% // Decreases project coverage by -0.09% :warning:

Coverage data is based on head (0799177) compared to base (684d36f). Patch coverage: 100.00% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #131 +/- ## ========================================== - Coverage 34.29% 34.20% -0.10% ========================================== Files 16 16 Lines 1347 1345 -2 ========================================== - Hits 462 460 -2 Misses 885 885 ``` | [Impacted Files](https://codecov.io/gh/brainandforce/Xtal.jl/pull/131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores) | Coverage Δ | | |---|---|---| | [src/Xtal.jl](https://codecov.io/gh/brainandforce/Xtal.jl/pull/131/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL1h0YWwuamw=) | `50.00% <ø> (ø)` | | | [src/atoms.jl](https://codecov.io/gh/brainandforce/Xtal.jl/pull/131/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2F0b21zLmps) | `53.98% <100.00%> (-0.81%)` | :arrow_down: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores)

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