Summary

Bugs of task molecular-abinitio

Total bugs: 32

Open bugs: 25

Fixed bugs: 7

Links to other tasks

Tasks overview

Analytical biochemistry 9 (126)

Cheminformatics 19 (198)

Crystallography 9 (108)

C/c++/fortran development 40 (465)

Input preparation and output processing 11 (138)

Molecular ab initio calculations 25 (324)

Molecular dynamics 17 (249)

Molecular modelling 17 (237)

Periodic ab initio calculations 14 (156)

Semi empirical calculations 6 (99)

Chemical formula/structure editors 11 (102)

3d visualization 23 (285)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	5	0
important	4	0
normal	12	0
minor	2	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 (324)^*

Open bugs in dependent packages

5 serious, 4 important, 12 normal, 2 minor, 2 wishlist

chemps2 (2) Homepage: https://sebwouters.github.io/CheMPS2/index.html Vcs Debichem Team
1008802	chemps2: FTBFS on armel	bookworm, ftbfs, sid, trixie
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, bullseye, buster, sid, stretch, trixie
1056672	(build-)depends on atlas, which is obsolete and scheduled for removal	sid, trixie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	ftbfs, sid, trixie
1077120	mpqc: needs rebuild against dh-elpa >=2.1.5	patch, sid, trixie
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 (2) Homepage: http://www.psicode.org/ Vcs Debichem Team
872849	psi4: Reconfigure libderiv for higher angular momentum
1085795	psi4: Python SyntaxWarning
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	ftbfs, sid, trixie

Open bugs in suggested packages

Done bugs

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
mpqc3 (2) Homepage: http://www.mpqc.org Vcs Debichem Team
925261	mpqc3: link against shared libpapi	patch
946452	mpqc3: FTBFS in sid	bookworm, bullseye, ftbfs, sid, trixie
nwchem (3) Homepage: https://nwchemgit.github.io Vcs Debichem Team
1085007	nwchem, build-depends unsatisfiable on 32-bit architectures.
1085249	src:nwchem: fails to migrate to testing for too long	sid, trixie
1085264	nwchem: /usr/bin/nwchem linked to nwchem.openmpi (breaks 32-bit arches)

^*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