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  • 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
  • May 25 14:20

    mfherbst on omega_plus_k

    Symmetry works (compare)

  • May 25 14:20
    mfherbst edited #638
  • May 25 14:20
    mfherbst commented #643
  • May 25 13:12
    mfherbst synchronize #638
Michael F. Herbst
@mfherbst
yes
you mean the if isinstance ... stuff
Louis Ponet
@louisponet
exactly
Michael F. Herbst
@mfherbst
yes exactly that's what Julia tries to avoid by being generic in the interface and by multiple dispatch where you need to be specific
well you can really replace tries by succeeds :smile:
Louis Ponet
@louisponet
hehe yes
One question with respect to the tests
if I would get the wrong balanced reciprocal mesh, would the tests fail?
Michael F. Herbst
@mfherbst
what do you mean by "balanced reciprocal mesh" the monkhorst-pack mesh?
Louis Ponet
@louisponet
yes
inside bzmesh_ir_wedge
Michael F. Herbst
@mfherbst
hopefully
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