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 $tmp_xc`
I updated siteconfig_lapw.patch for 19.1 at [1] with those changes.
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
*Libxc was installed as follows:*
username@computername:~$ cd ~
username@computername:~$ wget
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz
...
username@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@computername:~$ tar xvf
down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz
...
username@computername:~$ cd libxc-4.3.4/
username@computername:~/libxc-4.3.4$ autoreconf -i --force
...
src/Makefile.am: installing './depcomp'
username@computername:~/libxc-4.3.4$ ./configure FC=ifort CC=icc
--prefix=$HOME/libxc-4.3.4
...
config.status: executing libtool commands
username@computername:~/libxc-4.3.4$ make
...
make[1]: Leaving directory '/home/username/libxc-4.3.4'
username@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@computername:~/libxc-4.3.4$ make install
...
make[1]: Leaving directory '/home/username/libxc-4.3.4'
username@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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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