Summary

Bugs of task molecular-dynamics

Total bugs: 25

Open bugs: 19

Fixed bugs: 6

Links to other tasks

Tasks overview

Analytical biochemistry 12 (153)

Cheminformatics 16 (144)

Crystallography 9 (108)

C/c++/fortran development 40 (501)

Input preparation and output processing 11 (132)

Molecular ab initio calculations 26 (354)

Molecular dynamics 19 (294)

Molecular modelling 16 (222)

Periodic ab initio calculations 15 (186)

Semi empirical calculations 6 (99)

Chemical formula/structure editors 9 (78)

3d visualization 23 (285)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	6	0
important	5	0
normal	4	0
minor	1	0
wishlist	3	0

Summary bugs page of task Molecular dynamics

Immediately looking into bugs of the dependencies of this task is advised (294)^*

Open bugs in dependent packages

6 serious, 5 important, 4 normal, 1 minor, 3 wishlist

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
1060949	cp2k: FTBFS: message_passing.F:1035:(.text+0x57edd): undefined reference to `mpi_comm_set_errhandler_'	ftbfs, sid, trixie
1087987	cp2k: build-depends on libelpa-dev which is no longer available on 32-bit architectures	sid, trixie
cpptraj (1) Homepage: https://github.com/Amber-MD/cpptraj Vcs Debichem Team
1035833	cpptraj: FTBFS 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 (4) Homepage: https://lammps.sandia.gov/ Vcs Debian Science Maintainers
1076465	lammps: autopkgtest regressions with mpich as default provider on 32 bit architectures
1080623	Missing Build-Depends on python3-setuptools	sid, trixie
1082818	lammps: enable AMD GPU support
1086007	FTBFS: undefined reference to `ompi_mpi_cxx_op_intercept' etc.	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?
parmed (2) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1085769	parmed: Python SyntaxWarning
1088255	src:parmed: unsatisfied build dependency in testing: python3-rdkit	sid, trixie
prody (4) Homepage: https://github.com/prody/ProDy Vcs Debichem Team
1058454	prody: autopkgtest regression on i386	sid, trixie
1071807	prody: FTBFS: ModuleNotFoundError: No module named 'numpy.testing.decorators'	ftbfs
1083557	prody: (build-)depends on deprecated module python3-pkg-resources	sid, trixie
1085793	prody: Python SyntaxWarning

Open bugs in suggested packages

Done bugs

gromacs (1) Homepage: https://www.gromacs.org/ Vcs Debichem Team
1086272	gromacs: FTBFS with OpenMPI 5 on systems with less than 4 CPUs	ftbfs
nwchem (2) Homepage: https://nwchemgit.github.io Vcs Debichem Team
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)
parmed (1) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1088136	parmed: FTBFS: ModuleNotFoundError: No module named 'versioneer'	ftbfs
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