[Wien] WIEN2k 19.1 siteconfig libxc

[Peter Blaha]

I could verify the problem.

The updated fixed siteconfig_lapw will be on the web soon.

On 6/14/19 7:21 AM, Gavin Abo wrote:
> The siteconfig_lapw script of 19.1 seems to have an issue where lib is 
> missing in the libxc path.
> 
> In siteconfig_lapw, lines 1097-1099 are:
>                set tmp_xc = `dirname $tmp_xc`
>                set LIBXCROOT = `dirname $tmp_xc`/
>                set LIBXC_DNAME = `basename $tmp_xc`
> 
> The problem seems fixed in my case by changing to:
> 
>                set LIBXC_DNAME = `basename $tmp_xc`
>                set tmp_xc = `dirname $tmp_xc`
>                set LIBXCROOT = `dirname $tmp_xc`/
>                set LIBXC_LIBDNAME = `basename $tmp_xc`
> 
> I updated siteconfig_lapw.patch for 19.1 at [1] with those changes.
> 
> [1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
> 
> *Libxc was installed as follows:*
> 
> username at computername:~$ cd ~
> username at computername:~$ wget 
> http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz
> ...
> username at computername:~$ ls -l 
> down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz
> -rw-r--r-- 1 username username 15602575 Mar  4 16:46 
> 'down.php?file=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz'
> username at computername:~$ tar xvf 
> down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz
> ...
> username at computername:~$ cd libxc-4.3.4/
> username at computername:~/libxc-4.3.4$ autoreconf -i --force
> ...
> src/Makefile.am: installing './depcomp'
> username at computername:~/libxc-4.3.4$ ./configure FC=ifort CC=icc 
> --prefix=$HOME/libxc-4.3.4
> ...
> config.status: executing libtool commands
> username at computername:~/libxc-4.3.4$ make
> ...
> make[1]: Leaving directory '/home/username/libxc-4.3.4'
> username at computername:~/libxc-4.3.4$ make check
> ...
> PASS: xc-run_testsuite
> ============================================================================
> Testsuite summary for libxc 4.3.4
> ============================================================================
> # TOTAL: 1
> # PASS:  1
> # SKIP:  0
> # XFAIL: 0
> # FAIL:  0
> # XPASS: 0
> # ERROR: 0
> ============================================================================
> ...
> username at computername:~/libxc-4.3.4$ make install
> ...
> make[1]: Leaving directory '/home/username/libxc-4.3.4'
> username at computername:~/libxc-4.3.4$ ls ~/libxc-4.3.4/lib
> libxc.a  libxcf03.a  libxcf03.la  libxcf90.a  libxcf90.la libxc.la  
> pkgconfig
> 
> *siteconfig with the issue*
> 
> **********************************************************************
>     *                       Specify LIBXC settings                       *
> **********************************************************************
> 
>   Would you like to use LIBXC (that you have installed - usually not 
> needed)? (y,N):
> y
>   To abort the LIBXC setup enter 'x' at any point!
> 
>   Do you want to automatically search for LIBXC installations? (Y,n):
> Y
>   Please specify a comma separated list of directories to search! (If no 
> list is entered, /usr/local and /opt will be searched as default):
> /home/username/libxc-4.3.4
>   Finding the required library in /home/username/libxc-4.3.4 ...
> 
>   More than one libxc was found in the specified directory(ies).
>   Pick one of the following (enter the number of the line of your choice 
> or 0 to manually specify a path)!:
> /home/username/libxc-4.3.4/src/.libs/libxc.a
> /home/username/libxc-4.3.4/lib/libxc.a
> 2
> 
> ********************************************************************
>     *                          LIBXC Summary                           *
> ********************************************************************
> 
> 
>   Your LIBXC options are:    -DLIBXC -I/home/username/libxc-4.3.4/include/
>   Your LIBXC libraries are:  -L/home/username/libxc-4.3.4// -lxcf03 -lxc
> 
>   NOTE that we assumed the names of the necessary libraries to be:
>      xc     and
>      xcf03  (Fortran interface).
> 
>   If in your LIBXC version those libraries have different names, please
>   change LIBXC_LIBNAME and LIBXC_FORTRAN manually to the correct ones!
> 
>       Press RETURN to continue
> 
>     WARNING:
>     Not all required library files end in .so or .a (libxc and libxcf03) 
> in your specified LIBXCROOT (usually
>     needed when linking with the -l option in the Makefile).
>     In case you cannot link against the present libraries, you have two 
> possibilities:
> 
>      1) If you can, provide a symlink with a valid suffix pointing to 
> your actual file
>         (ln -s your_lib_file your_lib_file.so).
>      2) Otherwise, replace the -l option in the Makefile with the full 
> path and the
>         full name of your actual library.
> 
>     You have to do this for both libxc and libxcf03.
> 
>       Press RETURN to continue
> 
> *siteconfig with the above changes to the script
> *
> 
> ********************************************************************
>     *                          LIBXC Summary                           *
> ********************************************************************
> 
> 
>   Your LIBXC options are:    -DLIBXC -I/home/username/libxc-4.3.4/include/
>   Your LIBXC libraries are:  -L/home/username/libxc-4.3.4/lib/ -lxcf03 -lxc
> 
>   NOTE that we assumed the names of the necessary libraries to be:
>      xc     and
>      xcf03  (Fortran interface).
> 
>   If in your LIBXC version those libraries have different names, please
>   change LIBXC_LIBNAME and LIBXC_FORTRAN manually to the correct ones!
> 
>       Press RETURN to continue
> 
> *********************************************************************
>     *                       Specify FFTW settings                       *
> *********************************************************************
> 
>   Do you want to use FFTW (recommended, but for sequential code not 
> required)? (Y,n):
> **
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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