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Add basic Wannier.jl integration #899

Merged
merged 34 commits into from
Dec 12, 2023
Merged

Add basic Wannier.jl integration #899

merged 34 commits into from
Dec 12, 2023

Commits on Nov 8, 2023

  1. Add basic Wannier.jl integration

    @Technici4n
    Technici4n committed Nov 8, 2023
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  2. Add Wannier to docs deps

    @Technici4n
    Technici4n committed Nov 8, 2023
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  3. Add kpath to example

    @Technici4n
    Technici4n committed Nov 8, 2023
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  4. Fix wannier90 runs

    @Technici4n
    Technici4n committed Nov 8, 2023
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  5. Add Wannier to test dependencies

    @mfherbst
    mfherbst authored Nov 8, 2023
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Commits on Nov 13, 2023

  1. Merge branch 'master' into wannierjl

    @Technici4n
    Technici4n authored Nov 13, 2023
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  2. Empty after Wannier 0.3.2 release

    @Technici4n
    Technici4n committed Nov 13, 2023
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  3. Try updating CI to 1.8 to see if that fixes checks

    @Technici4n
    Technici4n committed Nov 13, 2023
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Commits on Nov 14, 2023

  1. Optimize Amn computation by using less G vectors

    @Technici4n
    Technici4n committed Nov 14, 2023
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  2. Add hydrogenic initial Wannier projection 

    Co-authored-by: Junfeng Qiao <[email protected]>
    @Technici4n @qiaojunfeng
    Technici4n and qiaojunfeng committed Nov 14, 2023
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  3. Update example to use hydrogenic projections

    @Technici4n
    Technici4n committed Nov 14, 2023
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  4. Merge remote-tracking branch 'upstream/master' into wannierjl

    @Technici4n
    Technici4n committed Nov 14, 2023
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Commits on Nov 21, 2023

  1. Merge remote-tracking branch 'upstream/master' into wannierjl

    @Technici4n
    Technici4n committed Nov 21, 2023
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Commits on Dec 8, 2023

  1. Merge remote-tracking branch 'upstream/master' into wannierjl

    @Technici4n
    Technici4n committed Dec 8, 2023
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Commits on Dec 11, 2023

  1. Ensure that output of radial_hydrogenic is always of type T

    @Technici4n
    Technici4n committed Dec 11, 2023
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  2. get_wannier_model -> wannier_model

    @Technici4n
    Technici4n committed Dec 11, 2023
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  3. Remove random_gaussian_projection and fix centres typo

    @Technici4n
    Technici4n committed Dec 11, 2023
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  4. Move Wannier compat to extensions, remove WannierProjection abstract … 

    …type
    @Technici4n
    Technici4n committed Dec 11, 2023
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  5. Fix wannier90 ext precompilation

    @Technici4n
    Technici4n committed Dec 11, 2023
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  6. Add test for type-stability of radial_hydrogenic

    @Technici4n
    Technici4n committed Dec 11, 2023
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  7. Don't use begin and end in list comprehensions

    @Technici4n
    Technici4n committed Dec 11, 2023
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  8. Add basic Wannier.jl test

    @Technici4n
    Technici4n committed Dec 11, 2023
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  9. Place kpt parameter right after basis

    @Technici4n
    Technici4n committed Dec 11, 2023
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  10. Remove unused wannier_model stub

    @Technici4n
    Technici4n committed Dec 11, 2023
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  11. Update wannier example a bit

    @Technici4n
    Technici4n committed Dec 11, 2023
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  12. Use tmpdir for wannierization tests

    @Technici4n
    Technici4n committed Dec 11, 2023
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  13. Tweak typing annotations

    @Technici4n
    Technici4n committed Dec 11, 2023
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  14. for in -> for =

    @Technici4n
    Technici4n committed Dec 11, 2023
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  15. Use a single SCF for the two Wannier tests

    @Technici4n
    Technici4n committed Dec 11, 2023
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  16. Remove opposite_gaussians_projection

    @Technici4n
    Technici4n committed Dec 11, 2023
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Commits on Dec 12, 2023

  1. Add custom projection example

    @Technici4n
    Technici4n committed Dec 12, 2023
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  2. Merge remote-tracking branch 'upstream/master' into wannierjl

    @Technici4n
    Technici4n committed Dec 12, 2023
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  3. Remove wannier90 example that got added back because of the merge

    @Technici4n
    Technici4n committed Dec 12, 2023
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  4. don't use begin with inline function definition

    @Technici4n
    Technici4n committed Dec 12, 2023
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