Re: [easybuild] QuantumEspresso 5.4.0

2016-07-12 Thread Miguel Dias Costa 

Dear Pieter,

my attempts here: 
https://github.com/hpcugent/easybuild-easyconfigs/pull/2966/files


- in 5.3.0, besides the yambo patch, another patch was needed for 
FFTXlib and the buildopts could not include all, pwall or upf because 
upftools were missing from the distribution


- in 5.4.0, the FFTXlib patch is no longer necessary and upftools are back

Both of these use yambo-3.4.2 and for some reason when compiling its 
bundled netcdf the ifort mangling was not correctly detected and I had 
to force it with " -DpgiFortran", which I included in the patch, your 
mileage may vary.


Of course, you can also remove yambo from the buildopts, and eventually 
build it separately, e.g. with 
https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/y/Yambo/Yambo-3.4.2-intel-2016.02-GCC-4.9.eb.


Improvements are welcome :)

Miguel


On 11/07/16 19:36, Alvarez, Damian wrote:


We have QE 5.4.0 with these buildopts: 'all w90 want xspectra gipaw'. 
No patches. I am not sure if that helps :-P.


*From: *<easybuild-requ...@lists.ugent.be> on behalf of 
"p.der...@shell.com" <p.der...@shell.com>

*Reply-To: *"easybuild@lists.ugent.be" <easybuild@lists.ugent.be>
*Date: *Monday 11 July 2016 at 13:18
*To: *"easybuild@lists.ugent.be" <easybuild@lists.ugent.be>
*Subject: *[easybuild] QuantumEspresso 5.4.0

All,

Did somebody already have a successful build for QuantumEspresso 5.4.0?

For version 5.2.1 I do notice that there is patch, I expect something 
needs to be created for 5.4.0 as well.


https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.2.1_yambo-fixes.patch

Thanks in advanced!

Regards,

Pieter





Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher
Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender),
Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt

Re: [easybuild] QuantumEspresso 5.4.0

2016-07-11 Thread Alvarez, Damian 
We have QE 5.4.0 with these buildopts: 'all w90 want xspectra gipaw'. No 
patches. I am not sure if that helps :-P.

From: <easybuild-requ...@lists.ugent.be> on behalf of "p.der...@shell.com" 
<p.der...@shell.com>
Reply-To: "easybuild@lists.ugent.be" <easybuild@lists.ugent.be>
Date: Monday 11 July 2016 at 13:18
To: "easybuild@lists.ugent.be" <easybuild@lists.ugent.be>
Subject: [easybuild] QuantumEspresso 5.4.0

All,

Did somebody already have a successful build for QuantumEspresso 5.4.0?

For version 5.2.1 I do notice that there is patch, I expect something needs to 
be created for 5.4.0 as well.


https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.2.1_yambo-fixes.patch

Thanks in advanced!

Regards,

Pieter





Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher
Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender),
Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt

[easybuild] QuantumEspresso 5.4.0

2016-07-11 Thread P.deRijk 
All,

Did somebody already have a successful build for QuantumEspresso 5.4.0?

For version 5.2.1 I do notice that there is patch, I expect something needs to 
be created for 5.4.0 as well.


https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.2.1_yambo-fixes.patch

Thanks in advanced!

Regards,

Pieter