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gkemlin
@gkemlin
ok
sorry
for DFTK i've told what I had to say to éric and antoine on friday afternoon
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
JuliaMolSim/DFTK.jl#182 merged.
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
Michael F. Herbst
@mfherbst
https://docs.julialang.org/en/v1/base/collections/#Base.merge
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
JuliaMolSim/DFTK.jl#202
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"