Summary

Bugs of task molecular-abinitio

Total bugs: 30

Open bugs: 29

Fixed bugs: 1

Links to other tasks

Tasks overview

Analytical biochemistry 9 (123)

Cheminformatics 17 (132)

Crystallography 9 (123)

C/c++/fortran development 39 (441)

Input preparation and output processing 8 (105)

Molecular ab initio calculations 29 (408)

Molecular dynamics 12 (192)

Molecular modelling 13 (174)

Periodic ab initio calculations 15 (186)

Semi empirical calculations 6 (99)

Chemical formula/structure editors 10 (93)

3d visualization 22 (276)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	7	0
important	6	0
normal	11	0
minor	3	0
wishlist	2	0

Summary bugs page of task Molecular ab initio calculations

Immediately looking into bugs of the dependencies of this task is advised (408)^*

Open bugs in dependent packages

7 serious, 6 important, 11 normal, 3 minor, 2 wishlist

aces3 (2) Homepage: https://www.qtp.ufl.edu/ACES Vcs Debichem Team
1044009	aces3: Fails to build source after successful build	ftbfs, sid, trixie
1074799	aces3: ftbfs with GCC-14	ftbfs, sid, trixie
chemps2 (2) Homepage: https://sebwouters.github.io/CheMPS2/index.html Vcs Debichem Team
1008802	chemps2: FTBFS on armel	trixie, ftbfs, bookworm, sid
1017710	chemps2: flaky autopkgtest
cp2k (3) Homepage: http://www.cp2k.org Vcs Debichem Team
948909	cp2k: test failure on armhf and i386 with libint2
1021057	cp2k autopkgtest times outs on armel
1060949	cp2k: FTBFS: message_passing.F:1035:(.text+0x57edd): undefined reference to `mpi_comm_set_errhandler_'	ftbfs, sid, trixie
ergo (2) Homepage: http://ergoscf.org/ Vcs Debichem Team
793234	ergo: change of type in system_error might break with GCC-5	bookworm, sid, buster, bullseye, trixie, stretch
1056672	(build-)depends on atlas, which is obsolete and scheduled for removal	sid, trixie
mpqc (6) Homepage: http://www.mpqc.org Vcs Debichem Team
193616	mpqc has many missing libs in the linkages	upstream
725486	mpqc: Aborts with SIGABRT if executed without further arguments
903733	mpqc: Unescaped left brace in regex is deprecated
1049570	mpqc: Fails to build binary packages again after successful build	ftbfs, sid, trixie
1075293	mpqc: ftbfs with GCC-14	sid, ftbfs, trixie
1077120	mpqc: needs rebuild against dh-elpa >=2.1.5	trixie, patch, sid
mpqc3 (3) Homepage: http://www.mpqc.org Vcs Debichem Team
925261	mpqc3: link against shared libpapi	patch
946452	mpqc3: FTBFS in sid	ftbfs, trixie, bullseye, sid, bookworm
1081498	Should mpqc3 be removed from unstable?
nwchem (2) Homepage: https://nwchemgit.github.io Vcs Debichem Team
935993	nwchem: NWChem compiled with long int lapack/blas interface?
935994	nwchem: NWChem compiled with long int lapack/blas interface?
openmolcas (1) Homepage: https://gitlab.com/Molcas/OpenMolcas Vcs Debichem Team
1070363	openmolcas: please drop the obsolete python3-six dependency
psi4 (1) Homepage: http://www.psicode.org/ Vcs Debichem Team
872849	psi4: Reconfigure libderiv for higher angular momentum
psicode (7) Homepage: http://www.psicode.org/ Vcs Debichem Team
641474	psi3 fails using basis sets cc-pVNZ with N > 5	confirmed, moreinfo, wontfix
715813	[Mayhem] Bug report on psi3: detcasman crashes with exit status 139
716153	[Mayhem] Bug report on psi3: psiclean crashes with exit status 139
716216	[Mayhem] Bug report on psi3: nonbonded crashes with exit status 139
716393	[Mayhem] Bug report on psi3: tocprint crashes with exit status 139
716535	[Mayhem] Bug report on psi3: oeprop crashes with exit status 139
1075399	psicode: ftbfs with GCC-14	sid, ftbfs, trixie

Open bugs in suggested packages

Done bugs

bagel (1) Homepage: http://www.nubakery.org/ Vcs Debichem Team
1058717	bagel: add build support for loongarch64	patch

^*To estimate the overall status of the packages in the dependencies of a metapackage a weighted severity is calculated. Done bugs are ignored and bugs in dependent and recommended packages are weighted by factor three compared to suggested packages. Release critical bugs have a much larger weight than important, while the contribution of normal bugs is even smaller and minor bugs have a very small weight. Wishlist bugs are ignored in this calculation. The resulting sum is compared to some boundaries to find a verbal form. The actual numbers need some adjustment to make real sense - this evaluation method is in testing phase.
The severities of bugs are weighted as follows:

critical	10
grave	10
serious	10
important	5
normal	3
minor	1
wishlist	0