Summary

Bugs of task molecular-dynamics

Total bugs: 13

Open bugs: 10

Fixed bugs: 3

Links to other tasks

Tasks overview

Analytical biochemistry 9 (118)

Cheminformatics 18 (159)

Crystallography 7 (63)

C/c++/fortran development 35 (330)

Input preparation and output processing 10 (135)

Molecular ab initio calculations 24 (243)

Molecular dynamics 10 (147)

Molecular modelling 16 (219)

Periodic ab initio calculations 14 (192)

Semi empirical calculations 5 (69)

Chemical formula/structure editors 8 (48)

3d visualization 20 (216)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	3	0
important	3	0
normal	1	0
minor	1	0
wishlist	2	0

Summary bugs page of task Molecular dynamics

Immediately looking into bugs of the dependencies of this task is advised (147)^*

Open bugs in dependent packages

3 serious, 3 important, 1 normal, 1 minor, 2 wishlist

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
cpptraj (1) Homepage: https://github.com/Amber-MD/cpptraj Vcs Debichem Team
1035833	cpptraj: autopkgtest failure everywhere except on amd64
gromacs (2) Homepage: https://www.gromacs.org/ Vcs Debichem Team
644397	Provide runtime detection for CPU SIMD capabilities	upstream
983942	gromacs: ftbfs with -march=x86-64-v3
lammps (1) Homepage: https://lammps.sandia.gov/ Vcs Debian Science Maintainers
1068928	lammps : FTBFS on armhf (undefined symbol: pmix_value_load or error: subprocess-exited-with-error)	ftbfs
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?
prody (1) Homepage: https://github.com/prody/ProDy Vcs Debichem Team
1058454	prody: autopkgtest regression on i386	sid, trixie

Open bugs in suggested packages

Done bugs

lammps (1) Homepage: https://lammps.sandia.gov/ Vcs Debian Science Maintainers
1062514	lammps: NMU diff for 64-bit time_t transition	patch
prody (2) Homepage: https://github.com/prody/ProDy Vcs Debichem Team
1028722	prody: FTBFS: AssertionError: 3205 != 3211 : selection 'abs(x) == sqrt(sq(x))' for Selection 'all' failed, expected 3211, selected 3205	bookworm, ftbfs, patch, sid, trixie
1030491	prody: FTBFS: AssertionError: 3205 != 3211 : selection 'abs(x) == sqrt(sq(x))' for Selection 'all' failed, expected 3211, selected 3205	bookworm, ftbfs, patch, sid, trixie

^*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