marcindulak

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...

Discovered here https://bugzilla.redhat.com/show_bug.cgi?id=2137308 Is there a supported elk update coming soon? Best regards,

Discovered here https://bugzilla.redhat.com/show_bug.cgi?id=2137308 Is there a supported elk update coming soon? Best regards,

The description of the issue is here https://bugzilla.redhat.com/show_bug.cgi?id=2040290 The new elk-8.3.20 seems working when the built-in blas/lapack is used. On the other hand elk-8.3.20 fails on x86_64 with Segmentation fault on all tests when openblas (fedora's default) is used, and produces incorrect results on ppc64le architecture. It does not fail the tests on armv7hl, i686, aarch64 architectures. See the build.log of the individual architectures https://koji.fedoraproject.org/koji/taskinfo?taskID=82093760...

I've modified the tests scripts to "cat test.log" sed -i "/Failed/ a \ \ \ \ cat test.log" tests-libxc/test.sh You can find the failed tests on aarch64 and ppc64le in the build.log files available at https://koji.fedoraproject.org/koji/taskinfo?taskID=51082141 (fedora 34) There are two sets of tests: one for openmpi and another for mpich build, both include "make test-libxc" and "make test-mpi". There are some large discrepancies wrt the reference output, and some "diagonalisation failed", the problems...