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 ...
@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 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.
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"