Hi Mikkel, Jacob I finished the builds earlier today, I submitted a PR so that you can see what I came up with (and criticize it); https://github.com/easybuilders/easybuild-easyconfigs/pull/6514
I'm not really in a good position to evaluate if the build is any good. I just got a small snippet of python code to test it out, and that's all the DFT calculations I have ever done. from ase import Atoms from gpaw import GPAW, PW h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)]) h2.center(vacuum=2.5) h2.set_calculator(GPAW(xc='PBE', mode=PW(300), txt='h2.txt')) h2.get_potential_energy() h2.set_calculator(GPAW(xc='vdW-DF-cx', mode=PW(300), txt='h2.txt')) h2.get_potential_energy() The latter test wouldn't work without libvdwxc=True. As far as I understood, the vdw-xc code in GPAW was just a python wrapper for libvdwxc no? I opted to not depends on GPAW-setups here, since the setups had their own version numbers. Best regards, Mikael On Fri, Jun 29, 2018 at 3:38 PM Mikkel Strange <mi...@fysik.dtu.dk> wrote: > Hi there, > > > that is correct, it is without libvdwxc at the moment though (GPAW has > it's own vdw-xc implemenation) -- l'll try to make a pull request tonight > (or tomorrow)! > > > Best wishes > > Mikkel > ------------------------------ > *From:* Jakob Schiøtz > *Sent:* Friday, June 29, 2018 3:20:00 PM > *To:* easybuild@lists.ugent.be > *Cc:* Mikkel Strange > *Subject:* Re: [easybuild] Installing static data files for applications > > Hi, > > Mikkel Strange her at CAMD is writing such .eb files right now. > GPAW-1.4.0 and the GPAW setups as separate modules. > > Mikkel: I CC you on this email. Maybe you can explain what you are > doing, or just make a pull request soon. > > Best regards > > Jakob > > > On 28 Jun 2018, at 18:52, Mikael Öhman <mikael.oh...@chalmers.se> wrote: > > > > I'm looking at creating a config for GPAW-1.4.0 (with libvdwxc), and a > user requested us to also provide the data-sets. > > > > GPAW's installation instructions basically asks users to take of this > normally, by running > > $ gpaw install-data <dir> > > but I think it makes sense to provide this data as well. > > > > I see some alternatives: > > 1. Don't do anything and just leave it to users to do this themselves. > > 2. Add a post-install step that basically does > > curl http://wordpress.org/latest.tar.gz | tar xvz > > into a suitable directory > > 3. Create "Atomic-PAW-0.9.2-dummy.eb" that just contains the dataset. > Maybe add it as a dependency, or just provide it (but leaving the option > for users to pick another method, in case they need a different data-set > for some reason). > > > > I'm tempted to do option 3, without any dependencies, and just let users > opt-in to use them when suitable. Win-win? > > > > Best regards, Mikael > > -- > Jakob Schiøtz, professor, Ph.D. > Department of Physics > Technical University of Denmark > DK-2800 Kongens Lyngby, Denmark > http://www.fysik.dtu.dk/~schiotz/ > > > >