[Wien] libxc 5.0.0

[Laurence Marks]

I would give autoreconf a 30% chance of working. At a minimum you need to
also rebuild the rest of the autoscripts, and this is not trivial. I am
saying this as someone who has spent time writing these scripts -- and
repairing bugs in a few.

I very strongly suggest that several of you report bugs to the libxc
people. They should fix this. Buggy autoconf violates code standards, this
is not excusable IMHO.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Jun 20, 2020, 09:32 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Indeed, compiling Libxc-5.0.0 may be difficult or impossible. For
> instance, with openSUSE,
> it is only with the most recent openSUSE version that I could compile
> (with ifort) Libxc-5.0.0.
> By the way, have you executed
> autoreconf -i
> before
> ./configure FC=ifort --prefix=$LIBXCDIR
>
> Concerning  lapw0:
> 1) You need to make changes in two Fortran files in SRC_lapw0 before
> compiling, as explained here:
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpZlwkzQQ$
> 2) Libxc and lapw0 needs to be compiled with the same compiler.
>
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Laurence Marks <laurence.marks at gmail.com>
> Sent: Saturday, June 20, 2020 4:13 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] libxc 5.0.0
>
> This appears to be a bug in the autoconfig scripting of libxc. You should
> contact the libxc developers or their list for help. Beyond this not being
> a Wien2k issue, autoconf is complex [1].
> [1] It looks like they created a test code in aclocal or similar to look
> for ia32/64 etc which only works for gfortran. This stuff is NOT simple!
>
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
>
>
> On Sat, Jun 20, 2020, 09:04 sherif Yehia <sherifyehia2017 at gmail.com>
> wrote:
>
>
> Dear Gavin
>
>
>
>   I tried libxc version 5 with this commend
>
> ./configure FC=ifort --prefix=$LIBXCDIR
> I get this error
>
> checking for the size of a Fortran integer... configure: error: in
> `/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
> configure: error: f90 program to find the size of a Fortran integer failed
> when I put FC =gfortran  it give no error
>
> But again I have problem to recompile lapw0
>
> Can anyone advise how to solve this problem?
> Thank you
>
>
>
>
>
>
>
> On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
> The libxc website [1] has a new version 5.0.0, but it doesn't compile with
> WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] instead.
> Does anyone have a patch for using the version 5.0.0?
> [1]
> https://urldefense.com/v3/__https://www.tddft.org/programs/libxc/download/__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpj2CwqAw$
> [2]
> https://urldefense.com/v3/__https://www.tddft.org/programs/libxc/download/previous/__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpoV6k7Dg$
> Thanks,
> Gavin
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