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 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 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
> > 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/
>
>
>
>
