Hi again, I need some advice from the EB maintainers.
I am still working on EB configs for the GPAW DFT code. GPAW can optionally provide extra functionality when linked with the libvwdxc library, but that library is incompatible with Intel’s MKL (it requires a “real” FFTW). On the other hand, the MKL gives almost a 50% performance boost to other parts of GPAW. I am considering making EB configs for the foss, iomkl and intel 2018b toolchains. But given the above, I can only use libvdwxc with the foss toolchain. Is it acceptable with such differences between toolchains? An alternative would be to make “ordinary” versions without libvwdxc for all three toolchains, and then a special -libvdwxc version supporting linvwdxc but only available on the foss toolchain. The argument against this is that the foss version without libvdwxc will provide no advantage over the one including libvdwxc, and is thus superfluous. What do you guys think? Best regards Jakob The work-in-progress PR is here: https://github.com/easybuilders/easybuild-easyconfigs/pull/6984 -- Jakob Schiøtz, professor, Ph.D. Department of Physics Technical University of Denmark DK-2800 Kongens Lyngby, Denmark http://www.fysik.dtu.dk/~schiotz/
