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  • May 27 15:37
    mfherbst synchronize #658
  • May 27 15:37

    mfherbst on fdpseudo

    Fix case where a k-Point has no… Fix assumption of equal band co… (compare)

  • May 27 12:58
    mfherbst opened #658
  • May 27 12:58

    mfherbst on fdpseudo

    Forward-diff support for pseudo… (compare)

  • May 25 18:51
    mfherbst synchronize #633
  • May 25 18:51

    mfherbst on abstractfunctional

    Crude abstract interface for DF… add non-mutating version of mer… limit rho>0 and 1 more (compare)

  • May 25 17:08

    mfherbst on gh-pages

    build based on 3b04b7e (compare)

  • May 25 17:00
    mtowara synchronize #633
  • May 25 17:00

    mtowara on abstractfunctional

    add non-mutating version of mer… limit rho>0 (compare)

  • May 25 16:47

    mfherbst on omega_plus_k

    (compare)

  • May 25 16:47

    mfherbst on master

    Forwarddiff for metals (#638) (compare)

  • May 25 16:47
    mfherbst closed #638
  • May 25 16:47
    mfherbst closed #643
  • May 25 16:47
    mfherbst closed #651
  • May 25 16:10
    mfherbst synchronize #638
  • May 25 16:10

    mfherbst on omega_plus_k

    Fix symmetry error (compare)

  • May 25 15:46
    mfherbst synchronize #638
  • May 25 15:46

    mfherbst on omega_plus_k

    Fix symmetry error (compare)

  • May 25 14:20
    mfherbst auto_merge_enabled #638
  • May 25 14:20
    mfherbst synchronize #638
Michael F. Herbst
@mfherbst
I mean this whole symmetry business is a bit tricky and we've had edge cases before, which were not covered
we test that you get the same results with and without symmetry for a couple of cases
so if you did something major wrong in the symmetry deduction and in getting the irreducible mesh that we would detect that, yes
but subtle things could remain
Louis Ponet
@louisponet
okay, because I remember before I did the right thing, it would not fail but give a lot of the info messages that some reducable kpoints could not be generated from spglib
Michael F. Herbst
@mfherbst
yes indeed
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:
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