BigDFT 1.7.5 fails to build

[Tommi Höynälänmaa]

I get an error when I try to build (make) BigDFT 1.7.5. Configure and make outputs are attached.

[Luigi Genovese (luigi-genovese)]

Hi Tommi,

there is a problem in the distribution tarball of libxc which is provided with BigDFT.
On some machines, it creates such kind of problem.

You have to remove the file src/libxc.f90 after unpacking the tarfile.

Then the code will compile.

We have contacted libxc developers to put a patch in their distribution.
However, we will correct this problem in the future release.

Let us know if you encounter other problems

Many thanks

Luigi

[Tommi Höynälänmaa (tommi-hoynalanmaa)]

I have tried to build BigDFT 1.7.6 so that I remove libxc-2.0.x/src/libxc.f90 after unpacking the archive. The problem still remains.

[Damien (damien-caliste)]

Hello,

The trouble is not libxc.f90 (that should be corrected by now anyway). The issue is coming from the fact that the configure found libxc through pkgconfig, which is a case that I've not tested intensively recently…

May I ask the output of the following commands :
- pkg-config --cflags libxc
- pkg-config --libs libxc

[Damien (damien-caliste)]

Well, I can guess the outputs from the log you sent already. What I don't understand is where libxc modules are located in your installation, since pkg-config seems to suggest that they are in /usr/include, but the make fails. Can you try to find where libxc puts its modules on your system ?

Can you cat the libxc.pc file from /usr/lib/pkgconfig (or /usr/lib64/pkgconfig) ?

[Tommi Höynälänmaa (tommi-hoynalanmaa)]

Output from "pkg-config --cflags libxc":

-----
-I/usr/local/include
-----

Output from "pkg-config --libs libxc":
-----
-L/usr/local/lib -lxc
-----

It seems that libxc is located in /usr/local. File libxc.pc is not found
in /usr/lib/pkgconfig or /usr/lib64/pkgconfig. Here is the file
/usr/local/lib/pkgconfig:
-----
prefix=/usr/local
exec_prefix=${prefix}
libdir=${exec_prefix}/lib
includedir=${prefix}/include

Name: libxc
Description: Library of exchange and correlation functionals to be used
in DFT codes
Requires:
Version: 2.0.x
Libs: -L${libdir} -lxc
Cflags: -I${includedir}
-----

      - Tommi

[Tommi Höynälänmaa (tommi-hoynalanmaa)]

I removed libxc from /usr/local and installed libxc-dev (in Ubuntu). Now
building, installation and running BigDFT works fine.

Thanks for your help.

      - Tommi