Comments (7)
and with kgrid=[1,2,2]
I get a bounds error (although that might be just on the FFTs branch)
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Hmmm ... I had those a few times as well. But good that you found a simple case to reproduce the issue. I'll look into it.
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I cannot reproduce the [1, 2, 2]
bug and actually get the right numbers, so I suppose that's fixed.
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For the [2,1,1]
I think it is related to the last paragraph of https://atztogo.github.io/spglib/api.html#spg-get-symmetry. I'm investigating.
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Might be good to add tests for weird kpoint grids (eg these shifted grids people use, if spglib exposes them)
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Shifted grids are not yet implemented in DFTK (but in spglib), but I think that's one possible way to go to tackle this problem, actually.
Tests for sure, but we first need to get it to work ;).
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This is fixed with spglib 1.14.1 and #125.
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Related Issues (20)
- crash with PyPlot HOT 12
- Crash with PyPlot HOT 1
- Blochpocalypse HOT 7
- AD wrong with symmetries HOT 2
- construct_value HOT 1
- Support ARM / aarch64 / "Apple silicon" M-series processors HOT 6
- Integrate with PseudoPotentialIO
- GPU-friendly G-vector optimizations and de-duplication of form factor calculation HOT 10
- Julia Nightly tests failing HOT 1
- Usage Support: Adding DFTK.jl to Matsci Discourse Community HOT 3
- Mixed Reduced and Cartesian coords in apply_symop ? HOT 2
- Initial guess density currently broken on GPU
- Precompilation causes warning HOT 1
- Rounding issues cause bad wannier interface HOT 4
- unit and equation of calculated force HOT 2
- how to customize/define an xc functional HOT 2
- Multicomponent HOT 4
- Minus sign in Fourier transform of projectors HOT 6
- Unexpected error when using Crystallographic Information Framework (CIF) File Input HOT 5
- Use TestItemRunner.jl for managing tests
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