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  • Jun 25 14:50

    mfherbst on gh-pages

    build based on f06b277 (compare)

  • Jun 25 14:28

    mfherbst on perf_symmetrization

    (compare)

  • Jun 25 14:28
    mfherbst closed #671
  • Jun 25 14:28

    mfherbst on master

    Performance optimizations (#671… (compare)

  • Jun 25 13:28
    mfherbst auto_merge_enabled #671
  • Jun 25 13:27
    mfherbst synchronize #671
  • Jun 25 13:27

    mfherbst on perf_symmetrization

    Some fixes (compare)

  • Jun 24 10:51
    antoine-levitt commented #672
  • Jun 24 10:51
    antoine-levitt edited #671
  • Jun 24 10:51
    antoine-levitt synchronize #671
  • Jun 24 10:51

    antoine-levitt on perf_symmetrization

    Lowpass only when needed (compare)

  • Jun 24 09:34
    antoine-levitt opened #672
  • Jun 24 09:02
    antoine-levitt opened #671
  • Jun 24 09:02

    antoine-levitt on perf_symmetrization

    Optimize symmetrize_ρ (compare)

  • Jun 24 08:43

    antoine-levitt on perf_symmetrization

    Performance optimization for in… (compare)

  • Jun 23 22:33

    mfherbst on gh-pages

    build based on bef41ff (compare)

  • Jun 23 22:11

    mfherbst on master

    Add more type annotations to mo… (compare)

  • Jun 23 22:11

    mfherbst on annotate_model_type

    (compare)

  • Jun 23 22:11
    mfherbst closed #670
  • Jun 23 22:11
    mfherbst closed #668
Michael F. Herbst
@mfherbst
we explicitly check spglib gives us the correct symmetries
Louis Ponet
@louisponet
I see
Michael F. Herbst
@mfherbst
and simply discard the ones which are wrong
so in this case probably many woud be discarded causing the warning
Louis Ponet
@louisponet
right
Michael F. Herbst
@mfherbst
that's a bit of a safe guard because spglib actually sometimes returns garbage
Louis Ponet
@louisponet
oh really
haha that's so bad
Michael F. Herbst
@mfherbst
one should be fair ... only if you give it something unusal
Louis Ponet
@louisponet
ah I see
Michael F. Herbst
@mfherbst
but the point of dftk is to be able to play with unusal stuff
so we want our code not to bail out in this case
hence the safeguard
Louis Ponet
@louisponet
I see
Michael F. Herbst
@mfherbst
by the way ... one example: spglib/spglib#101
so basically if you hit spglib with a non-standardised cell anything could happen
Louis Ponet
@louisponet
I see
that's where the get_standardized_unit_cell function comes into play I guess
Michael F. Herbst
@mfherbst
well kind of. It applies some standardisation, which hopefully gives you a nicer lattice to digest
but the problem is that it changes the lattice
so that might not always what you want
because it actually changes your system
Louis Ponet
@louisponet
Yea I remember running into that stuff when I was trying to cut out pymatgen for the generation of high symmetry kpoint paths in my code
I mean the whole "standardized" cell business
Michael F. Herbst
@mfherbst
yes
it's really annoying but being general is just super difficult
Louis Ponet
@louisponet
yes
Michael F. Herbst
@mfherbst
by the way the high symmetry stuff is also our main reason for still sticking to pymatgen
I just couldn't be asked to code that up myself
Louis Ponet
@louisponet
I have some of it here:
https://github.com/louisponet/DFControl.jl/blob/master/src/structure.jl
I've been using that myself for my high symmetry kpaths but I've never really tested it thoroughly for all the edge cases and whatnot
Michael F. Herbst
@mfherbst
wow ... you really went through the pain to code that all up
Louis Ponet
@louisponet
yea, I was so annoyed that pycall and pymatgen was adding seconds to my startup time and I only needed such a tiny portion of it
Michael F. Herbst
@mfherbst
hmm testing can probably be done easily against ase and pymatgen
Louis Ponet
@louisponet
so I got myself into that mess haha
Michael F. Herbst
@mfherbst
I mean they probably have test cases, too, I hope
Louis Ponet
@louisponet
That's a good point actually
probably I could just copy paste those and use them
Michael F. Herbst
@mfherbst
also ... would you mind factoring this sort of stuff out into a separate package?
I mean I'd love to use that instead
Louis Ponet
@louisponet
like this Structure type and related code?
Michael F. Herbst
@mfherbst
that not so much, more it does not make sense that everyone in Julia working with kmeshes has to implement all this data
Louis Ponet
@louisponet
ah I see yea
Michael F. Herbst
@mfherbst
somehow it feels we lack an ASE for Julia
Louis Ponet
@louisponet
maybe I can find the strength to do that but to me that's by far the least interesting part of all this haha
but I agree there is a lack of that in Julia for sure
Michael F. Herbst
@mfherbst
I mean https://github.com/JuliaMolSim/JuLIP.jl has some of it
but not all
of course I understand that