[Q-e-developers] [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[Ye Luo]

Thanks. I don't know what kind of compiler checking is doing in the
configure step.
Maybe a check can be added to prevent users using old compilers in this
case.
Ye

===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-30 3:56 GMT-05:00 nicola varini <nicola.varini at epfl.ch>:

> Hi Ye, according to this page:
> https://gcc.gnu.org/bugzilla/show_bug.cgi?id=53945
> it seems that even the 4.8.something is not happy with that kind of syntax.
> According to the GNU guys the 4.9 should fix the issue.
> I'll let you know how this progress.
>
>
> Nicola
>
> On 29.08.2016 16:01, Ye Luo wrote:
>
> Hi Filippo,
>
> I just noticed that src/ELPA is added in my building command line even
> though it is not included in the make.inc and I'm not using ELPA. The
> compiler complains about the non-existing path.
>
> I have tried the experimental HDF5 support in QE 6.0. It is great to have
> hdf5 support.
> 1, Some check could be added in the configure. Due to the mod file
> incompatible between compilers. I noticed most machines have installed hdf5
> library build with GNU. When I build QE Intel compilers, the compiler
> complains.
> 2, I tried to build QE with GNU 4.8.4. I need to uncomment "USE, intrinsic
> :: ISO_C_binding" first but then the compiler still complains about C_LOC.
> Unsolved.
> 3, I also tried it with GNU 5.4 and hdf5 1.8.16. The two mpio routines
> can't be found in the library at the linking. Adding "USE h5fdmpio" in
> hdf_qe.90 solves the issue. Maybe there is an interface change in more
> recent hdf5.
> I finally got the hdf5 working well in my test runs. Viva!
> I have CCd Nicola who develops the hdf5 support, he can probably
> investigate the issues and also answer the following question.
> I read the content of the h5 files. The wave function part, it has been
> well organized in kpoints and bands. however in the charge density h5, its
> gvectors are still in a .dat file and the content of the h5 seems not human
> readable. Do you have plans to improve them?
>
> Thanks to every one. It's great to have a major release of QE.
>
> Best regards,
> Ye
>
> ===================
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
> 2016-08-28 16:51 GMT-05:00 Filippo SPIGA <filippo.spiga at quantum-
> espresso.org>:
>
>> Dear all,
>>
>> the Quantum ESPRESSO Development Team is pleased to release a beta
>> version of Quantum ESPRESSO v6.0.
>>
>> We decided to disclose a beta release to collect from our user community
>> as many feedback as possible and capture as many bugs as possible in
>> advance. We will do our best to fix on time all isssues before the
>> production release. The v6.0 is planned by end of September. The "6.beta"
>> archive can be downloaded from QE-FORGE:
>>
>> http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsRe
>> leaseView&release_id=219
>>
>>
>> An important note: this is *not* a productionrelease so there may be
>> issues and *not* all third-party packages are supported and available at
>> this stage. After the beta period this archive will be removed.
>>
>> We appreciate and value your feedback, PLEASE download and try it. We
>> look forward to hearing from you.
>>
>> Happy Computing
>>
>> --
>> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~
>> http://www.quantum-espresso.org
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> --
> Nicola Varini, PhD
>
> Scientific IT and Application Support (SCITAS)
> Theory and simulation of materials (THEOS)
> CE 0 813 (Bâtiment CE)
> Station 1
> CH-1015 Lausannehttp://scitas.epfl.ch
>
> Nicola Varini
>
>
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