stable

cp2k-2024.1-11.fc42, elk-9.2.12-4.fc42, & 6 more

FEDORA-2024-cbdf5362ac created by jussilehtola 3 months ago for Fedora 42

Update Libxc to version 7.0.0 and rebuilds of related packages. Some important API improvements are included in Libxc 7, see list at https://gitlab.com/libxc/libxc/-/releases/7.0.0

As a major improvement, this release fixes a long-standing compatibility issue with GPAW.

This update's test gating status has been changed to 'waiting'.

3 months ago

This update's test gating status has been changed to 'ignored'.

3 months ago

This update's test gating status has been changed to 'waiting'.

3 months ago

This update's test gating status has been changed to 'ignored'.

3 months ago

This update has been submitted for stable by bodhi

3 months ago
User Icon marcindulak commented & provided feedback 3 months ago

I'll not mark this change as not functional, but please note that elk is strict about the supported libxc version, and it may not support multiple libxc versions https://sourceforge.net/p/elk/discussion/897822/thread/1c1e07d855/

I see libxc tests fail during the build https://koji.fedoraproject.org/koji/search?terms=elk-9.2.12-4.fc42&type=build&match=exact but this does not fail the build. This behavior (some tests fail, but the build is marked as successful) is expected in all packages I maintain. The reason is that often some tests fail, and failing the build on failed tests would probably never allow to release a package. Therefore, a manual inspection of the build.log from a koji scratch build is needed, and direct pushes to the rawhide branch are not that good.

cd tests-libxc; ../tests/test-mpi.sh
Running test in directory test_001...
 Failed! See test.log and output files
+---------------------------------+
| Elk code version 9.2.12 started |
+---------------------------------+
Number of MPI processes :      2
Number of OpenMP threads per MPI process :    2
Total number of threads (MPI x OpenMP) :      4
Maximum OpenMP nesting level :    4
Number of OpenMP threads at first nesting level :    2
Number of MKL threads :    2
RAM disk enabled
+-----------------------+
| Current task :      0 |
+-----------------------+
Error(libxcifc): incompatible Libxc version : 07.000.000
Error(libxcifc): incompatible Libxc version : 07.000.000
...
User Icon jussilehtola commented & provided feedback 3 months ago

ELK depending on libxc 6 has nothing to do with Libxc itself. Libxc 7 is fully API compatible with libxc 6.

I did notice the hard version check in the elk source code(!!!!!!) which I thought I had amended to also allow libxc version 7. Elk patch amended.

User Icon jussilehtola commented & provided feedback 3 months ago

Looks like the side tag is no longer accessible to run the elk rebuild; I guess one must wait for these builds to hit rawhide to run the elk rebuild. It is should enough to relax the explicit version check.

I would contribute the patch upstream myself if they had an online repository...

User Icon jussilehtola commented & provided feedback 3 months ago

thanks @marcindulak for pointing out the incomplete patch!

User Icon jussilehtola commented & provided feedback 3 months ago

The issue was fixed in elk-9.2.12-5.fc42

cd tests-libxc; ../tests/test-mpi.sh
Running test in directory test_001...
 Passed
Running test in directory test_002...
 Passed
Running test in directory test_003...
 Passed
Running test in directory test_004...
 Passed
Running test in directory test_005...
 Passed
Running test in directory test_006...
 Passed
1040.69user 5.89system 8:59.87elapsed 193%CPU (0avgtext+0avgdata 237660maxresident)k
16inputs+269152outputs (0major+427642minor)pagefaults 0swaps
User Icon marcindulak commented & provided feedback 3 months ago
karma

Here is a request to elk to support e.g. last two major libxc versions https://sourceforge.net/p/elk/discussion/897822/thread/765df893ad/, and to support fortran 2003 interface https://sourceforge.net/p/elk/discussion/897822/thread/9fe1485f0d/


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Metadata
Type
unspecified
Karma
1
Signed
Content Type
RPM
Test Gating
Autopush Settings
Unstable by Karma
-3
Stable by Karma
3
Stable by Time
0 days
Dates
submitted
3 months ago
in testing
3 months ago
in stable
3 months ago
approved
3 months ago
BZ#2140559 Meta-GGA functionals from Libxc do not work in gpaw
0
0

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