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How can I compile LIBXC-4.0.0 with abinit-8.0.8
Posted: Wed Sep 21, 2016 6:12 am
by Mutta
Dear All
For new LIBXC-4.0.0 has been a new functional LDA.
How can I compile new libxc with abinit ?
Mutta
Best
Re: How can I compile LIBXC-4.0.0 with abinit-8.0.8
Posted: Thu Nov 24, 2016 12:08 pm
by pouillon
Abinit 8.0 is compatible with LibXC 2.2. Unless you need a very recently added functional, you should use this version.
If you do need LibXC 3.0, please wait for the upcoming Abinit 8.2.
Re: How can I compile LIBXC-4.0.0 with abinit-8.0.8
Posted: Fri Jun 30, 2017 1:49 pm
by mstud
Hi pouillon,
in your posting it sounds like Abinit 8.2.x should support libxc3.0, however, when trying to build Abinit 8.2.3 with libxc3.0.0 I get the following error on configure:
Code: Select all
configure:37455: checking whether this is LibXC version 2.2
conftest.c(115): error #165: too few arguments in function call
xc_version(&major, &minor);
^
compilation aborted for conftest.c (code 2)
Then it says "error: external libxc support does not work".
Is this a mistake on my side or did the libxc3.0 support not make it into Abinit 8.2 after all? Where can I find information on which library versions are supported in the different Abinit versions?
Many thanks!
Re: How can I compile LIBXC-4.0.0 with abinit-8.0.8
Posted: Fri Jul 21, 2017 5:53 pm
by pouillon
If you have the Autotools (autoconf, automake, libtool) installed on your computer, you can edit config/m4/conn-dft.m4 and change line 216 from:
Code: Select all
]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_version="no"]
to:
Code: Select all
]])], [abi_dft_libxc_version="yes"], [abi_dft_libxc_version="yes"])
and then run ''./config/scripts/makemake -s'' from the top source dir of Abinit.
This will disable the version test of LibXC in the build system.
Please let us know if it works with LibXC 3 and LibXC 4.