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  • 15:50
  • 15:49
    mfherbst synchronize #276
  • 15:49

    mfherbst on default_nbands

    Automatically select bands for … Default to reasonable kspacing (compare)

  • 15:18
    mfherbst opened #276
  • 15:17

    mfherbst on default_nbands

    Automatically select bands for … Automatically select bands for … Default to reasonable kspacing (compare)

  • 15:14

    mfherbst on default_nbands

    Automatically select bands for … Automatically select bands for … Default to reasonable kspacing (compare)

  • 13:59
    Travis JuliaMolSim/DFTK.jl (master) passed (1286)
  • 13:59

    mfherbst on gh-pages

    build based on 02e6682 (compare)

  • 13:13

    mfherbst on mixing_issues

    (compare)

  • 13:13

    mfherbst on master

    Disable Resta branch if zero fa… Fix spurious imaginary componen… Add PBE model and 4 more (compare)

  • 13:13
    mfherbst closed #275
  • 11:58
  • 11:12
    mfherbst synchronize #275
  • 11:12

    mfherbst on mixing_issues

    Fix spurious imaginary componen… Add PBE model Call callback one last time bef… and 2 more (compare)

  • Jul 06 16:30
  • Jul 06 16:14
  • Jul 06 16:00
    antoine-levitt synchronize #274
  • Jul 06 16:00

    antoine-levitt on pwbasis

    typo (compare)

  • Jul 06 15:47
    antoine-levitt synchronize #274
  • Jul 06 15:47

    antoine-levitt on pwbasis

    add todo (compare)

gkemlin
@gkemlin
For those who had planned to go to SIAM-MS bilbao, it has been postponed to next year May 24 to 29, 2021 :'(
Antoine Levitt
@antoine-levitt
That was to be expected
Great I'll be able to go then!
Michael F. Herbst
@mfherbst
Thanks for the update ... a shame I was really looking forward
Michael F. Herbst
@mfherbst
Density extrapolation reference: https://doi.org/10.1016/j.cpc.2018.07.007
ups sorry ... wrong doi, right one: http://dx.doi.org/10.1016/s0010-4655(98)00195-7
tzsuzsi
@tzsuzsi
I just declined a new call, I do it from reflex :D was this call intentional, do we need to discuss sg else?
Michael F. Herbst
@mfherbst
@tzsuzsi @gkemlin Currently the abinit interface is broken ... we missed to update it after the termocalypse. I'm working to fix it. I should be done by the afternoon ...
gkemlin
@gkemlin
Okay. (Termocalypse ? What's that ?)
Michael F. Herbst
@mfherbst
That's my writing for JuliaMolSim/DFTK.jl#130
gkemlin
@gkemlin
haha, ok, great name !
Michael F. Herbst
@mfherbst
@tzsuzsi @gkemlin I fixed the ABINIT interface and added and added a dummy collinear spin test case. on JuliaMolSim/DFTK.jl#182. I did not manage to get ABINIT to work on my Desktop, so it's unverified as of now. I'll verify on the cluster and then merge into master.
gkemlin
@gkemlin
great, thanks for the update !
tzsuzsi
@tzsuzsi
Thanks Michael! :D
Michael F. Herbst
@mfherbst
Michael F. Herbst
@mfherbst
@gkemlin All sorts of grid / basis interpolation functions in more or less naive implementations are now in master. See interpolate_blochwave and interpolate_kpoint for details.
gkemlin
@gkemlin
great, thanks very much !
Michael F. Herbst
@mfherbst
These are the funny LiCu bands
run_LiCu_bands.svg
Michael F. Herbst
@mfherbst
Not sure we are really chemistry: https://juliapackages.com/c/chemistry
Michael F. Herbst
@mfherbst
At all the people who know more about the way topics are categorised in maths: Should we not also belong here or here?
Antoine Levitt
@antoine-levitt
don't think so
although we have components that would belong to these lists
but I'm not sure these lists really have a purpose...
Michael F. Herbst
@mfherbst
They do for juliapackages.com they are the categories
and that is really a neat website to browse for stuff
... or search for it
Louis Ponet
@louisponet
Hi All, Great work on this! I'm so excited to have a DFT package in Julia!
Antoine Levitt
@antoine-levitt
cool, glad you like it :-)
Louis Ponet
@louisponet
I was wondering if you were aware of the spglib_jll artifact, and if there's a reason to use the python spglib to get that functionality
Michael F. Herbst
@mfherbst
Thanks.
Antoine Levitt
@antoine-levitt
I think there's an open issue for this?
Louis Ponet
@louisponet
oh sorry mybad didn't look at those yet
Antoine Levitt
@antoine-levitt
yup there it is
Michael F. Herbst
@mfherbst
Yes there is an open issue and yes we are. The main reason is that the python layer does a few things for you, which the julia wrapper does not
we have not yet bothered porting that stuff to julia, but I agree that it would be nice to have it all in julia :smile:
Louis Ponet
@louisponet
I could have a look at that maybe, I've used it a little a package of my own before
Michael F. Herbst
@mfherbst
especially that needing to install a python library (manually) on top is a bit annoying.
oh any help in this direction would be appreciated!
Antoine Levitt
@antoine-levitt
yeah it's the only python lib that we need for "core" stuff
yeah for sure that'd be awesome!
Michael F. Herbst
@mfherbst
One problem is that spglib does a strange error handling, which you somehow need to hook into. Also it does some setup and mapping behind the scenes, since the raw C interface is a bit low-level.
Louis Ponet
@louisponet
alright! I'll make a PR if I get it all to work!
oh I see, that I didn't do before
Antoine Levitt
@antoine-levitt
well to be fair spglib's error handling is "oh that didn't work"
Louis Ponet
@louisponet
the error stuff
Antoine Levitt
@antoine-levitt
so not that useful to have
Michael F. Herbst
@mfherbst
by the way: I thought about relocating libsymspg to JuliaMolSim as well. unkcpz said he was pretty busy at the moment, so he was happy to have me take over maintaining Libxc. So if you want to get involved, maybe he would be happy to transfer libsymspg.jl as well?