Summary

Bugs of task molecular-abinitio

Total bugs: 28

Open bugs: 28

Fixed bugs: 0

Links to other tasks

Tasks overview

Analytical biochemistry 17 (242)

Cheminformatics 21 (210)

Crystallography 9 (168)

C/c++/fortran development 33 (378)

Input preparation and output processing 7 (60)

Molecular ab initio calculations 28 (396)

Molecular dynamics 17 (171)

Molecular modelling 14 (201)

Periodic ab initio calculations 16 (186)

Semi empirical calculations 7 (99)

Chemical formula/structure editors 12 (174)

3d visualization 14 (156)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	7	0
important	8	0
normal	6	0
minor	4	0
wishlist	3	0

Summary bugs page of task Molecular ab initio calculations

Immediately looking into bugs of the dependencies of this task is advised (396)^*

Open bugs in dependent packages

7 serious, 8 important, 6 normal, 4 minor, 3 wishlist

bagel (2) Homepage: http://www.nubakery.org/ Vcs Debichem Team
1119358	bagel: please build using the default build flags
1133429	bagel: ftbfs with GCC-16	forky, ftbfs, sid
chemps2 (5) Homepage: https://sebwouters.github.io/CheMPS2/index.html Vcs Debichem Team
1008802	chemps2: FTBFS on armel	bookworm, forky, ftbfs, sid, trixie
1017710	chemps2: flaky autopkgtest
1102362	chemps2: riscv64 autopkgtest is flaky
1112775	chemps2: FTBFS with CMake 4	forky, ftbfs, sid
1139692	Should chemps2 be removed from unstable?
cp2k (4) 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
1087987	cp2k: build-depends on libelpa-dev which is no longer available on 32-bit architectures	forky, sid, trixie
1130069	cp2k FTBFS on s390x	ftbfs
elkcode (2) Homepage: http://elk.sourceforge.net Vcs Debichem Team
1105320	elkcode: FTBFS with make --shuffle=reverse: Fatal Error: Cannot open module file âmodmain.modâ for reading at (1): No such file or directory	forky, ftbfs, sid, trixie
1133464	elkcode: ftbfs with GCC-16	forky, ftbfs, sid
ergo (1) Homepage: http://ergoscf.org/ Vcs Debichem Team
793234	ergo: change of type in system_error might break with GCC-5	bookworm, bullseye, buster, forky, sid, stretch, trixie
mpqc (8) 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	forky, ftbfs, sid, trixie
1075293	mpqc: ftbfs with GCC-14	forky, ftbfs, sid, trixie
1077120	mpqc: needs rebuild against dh-elpa >=2.1.5	forky, patch, sid, trixie
1089783	mpqc: uninstallable since transition to openmpi version 5
1110993	mpqc: Update to v4	upstream
nwchem (5) 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?
1102731	nwchem-mpich and nwchem-openmpi have an undeclared file conflict on /usr/bin/nwchem
1124884	nwchem: please build using the default build flags
1131374	nwchem: execution reports an ompi related error to the CLI
openmolcas (1) Homepage: https://gitlab.com/Molcas/OpenMolcas Vcs Debichem Team
1125694	openmolcas: autopkgtest fails on ppc64el due to numerical tolerance with OpenBLAS	forky, help, sid

Open bugs in suggested packages

Done bugs

^*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