marcindulak

I'm sorry for the noise. I noticed my elk was not latest. elk-11.0.2 with LIB_LIBXC = -L%{_libdir} -lxcf03 -lxc and SRC_LIBXC = libxcifc.f90 builds with f03 libxc-7.1.0.

I'm sorry for the noise. I noticed my elk was not latest. elk-11.0.2 with LIB_LIBXC = -L%{_libdir} -lxc and SRC_LIBXC = libxcifc.f90 builds with f03 libxc-7.1.0.

OK, so it's related to packaging libxc, as hinted above. I don't find libxc f90 modules packaged on Fedora. Are you using f90 or f03 interface? rpm -ql libxc-devel | grep modules /usr/lib64/gfortran/modules/xc_f03_funcs_m.mod /usr/lib64/gfortran/modules/xc_f03_lib_m.mod

Hi, What's the status of the libxc7 support in elk? I see there is a new https://gitlab.com/libxc/libxc/-/tags/7.1.0, but I see no mention of xc_f03 in the elk source: grep xc_f03 -r elk-10.1.12 The patch to switch to f03 https://src.fedoraproject.org/rpms/elk/blob/962f050def3391e3b2ba943d9148f262afc64736/f/elk-9.2.12-libxc7.patch is rather large, and does not apply anymore.

Hi, Would it be possible to support both libxc fortran 90 and fortran 2003 interface? Or maybe only fortran 2003 is worth supporting? The code in src/libxcifc.f90 needs to be patched to use the latter, see https://src.fedoraproject.org/rpms/elk/c/73270dee56affc6540c4f2e181ed4ac3f88bacf3?branch=rawhide

Here is a request to support multiple libxc versions https://sourceforge.net/p/elk/discussion/897822/thread/765df893ad/

Hi, Would it be possible to support libxc version 7? Currently the code has a hard-coded check in src/libxcifc.f90 accepting only version 6. Another request is related to https://sourceforge.net/p/elk/discussion/897822/thread/1c1e07d855/ - would it be possible to support e.g. last two major libxc versions?

When building elk 8.8.26 on epel9 https://koji.fedoraproject.org/koji/taskinfo?taskID=101973812, the tests-libxc show an error: cd tests-libxc; ../tests/test-mpi.sh Running test in directory test_001... Failed! See test.log and output files +---------------------------------+ | Elk code version 8.8.26 started | +---------------------------------+ Number of MPI processes : 1 Number of OpenMP threads per MPI process : 2 Total number of threads (MPI x OpenMP) : 2 Maximum OpenMP nesting level : 4 Number...