Re: [easybuild] Installing static data files for applications

2018-06-29 Thread Mikael Öhman 
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/
>
>
>
>

Re: [easybuild] Installing static data files for applications

2018-06-29 Thread Mikkel Strange 
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/

Re: [easybuild] Installing static data files for applications

2018-06-28 Thread Åke Sandgren 
We have a GPAW-setups module that GPAW pulls in that contains the files
from https://wiki.fysik.dtu.dk/gpaw-files

So yes, going for a module (based in Core if using HMNS) is good, and
always including it makes it easier for the users.

Judging from the version number you're aiming for, it might be the same
thing.

But do NOT take "latest.tar.gz", use a specific version so users can
know which version it really is.

On 06/28/2018 06:52 PM, 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

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: a...@hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

Re: [easybuild] Installing static data files for applications

2018-06-28 Thread Jack Perdue 

$.02

Not 1), else you have users duplicating a common data set
and wasting space.

Not 2) else you have the test set in every install you do which
may be excessive.

I would/should do 3).  As it is, we just have a /scratch/datasets that
we dump larger datasets into (without any EB in the picture).

Jack Perdue
Lead Systems Administrator
High Performance Research Computing
TAMU Division of Research
j-per...@tamu.eduhttp://hprc.tamu.edu
HPRC Helpdesk: h...@hprc.tamu.edu

On 06/28/2018 11:52 AM, 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