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 17 (174)

Crystallography 9 (108)

C/c++/fortran development 43 (561)

Input preparation and output processing 11 (132)

Molecular ab initio calculations 28 (384)

Molecular dynamics 19 (246)

Molecular modelling 17 (252)

Periodic ab initio calculations 18 (246)

Semi empirical calculations 7 (114)

Chemical formula/structure editors 9 (78)

3d visualization 24 (273)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	4	0
important	5	0
normal	5	0
minor	2	0
wishlist	3	0

Summary bugs page of task Molecular dynamics

Immediately looking into bugs of the dependencies of this task is advised (246)^*

Open bugs in dependent packages

4 serious, 5 important, 5 normal, 2 minor, 3 wishlist

adun.app (2) Homepage: http://wiki.gnustep.org/index.php/Adun Vcs Debian Med Packaging Team
1094355	adun.app: FTBFS with the GNUstep multiarch layout: hard codes paths in debian/rules	ftbfs, pending, sid, trixie
1094362	adun.app: FTCBFS: error: unrecognized command-line option â-Wbriefâ	pending
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	sid, trixie
1089785	cp2k: uninstallable since transition to openmpi version 5
cpptraj (2) Homepage: https://github.com/Amber-MD/cpptraj Vcs Debichem Team
1035833	cpptraj: FTBFS on \!amd64
1091156	cpptraj: FTBFS on arm64: make[2]: *** [Makefile:662: summary] Error 4	ftbfs, sid, trixie
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
1082818	lammps: enable AMD GPU support
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 (1) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1085769	parmed: Python SyntaxWarning
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
votca (1) Homepage: https://www.votca.org/ Vcs Debichem Team
1089858	Error: in "diabatization_test/ER_coupling_test	moreinfo, unreproducible

Open bugs in suggested packages

Done bugs

cp2k (1) Homepage: http://www.cp2k.org Vcs Debichem Team
1060949	cp2k: FTBFS: message_passing.F:1035:(.text+0x57edd): undefined reference to `mpi_comm_set_errhandler_'	ftbfs, sid, trixie
nwchem (1) Homepage: https://nwchemgit.github.io Vcs Debichem Team
1088664	nwchem: autopkgtest failures	sid, trixie
parmed (1) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1088255	src:parmed: unsatisfied build dependency in testing: python3-rdkit	sid, trixie
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
votca (1) Homepage: https://www.votca.org/ Vcs Debichem Team
1090819	src:votca: unsatisfied build dependency in testing: librdkit-dev	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