Summary

Bugs of task molecular-dynamics

Total bugs: 22

Open bugs: 21

Fixed bugs: 1

Links to other tasks

Tasks overview

Analytical biochemistry 22 (325)

Cheminformatics 22 (216)

Crystallography 9 (153)

C/c++/fortran development 36 (423)

Input preparation and output processing 12 (189)

Molecular ab initio calculations 26 (372)

Molecular dynamics 21 (261)

Molecular modelling 14 (228)

Periodic ab initio calculations 19 (234)

Semi empirical calculations 5 (54)

Chemical formula/structure editors 10 (93)

3d visualization 20 (306)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	3	0
important	7	0
normal	7	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 (261)^*

Open bugs in dependent packages

3 serious, 7 important, 7 normal, 1 minor, 3 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
1087987	cp2k: build-depends on libelpa-dev which is no longer available on 32-bit architectures	forky, sid, trixie
cpptraj (2) Homepage: https://github.com/Amber-MD/cpptraj Vcs Debichem Team
1035833	cpptraj: FTBFS on \!amd64	fixed-upstream, forky, ftbfs, sid, trixie
1091156	cpptraj: FTBFS on arm64: make[2]: *** [Makefile:662: summary] Error 4	fixed-upstream, forky, 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 (2) Homepage: https://lammps.sandia.gov/ Vcs Debian Science Maintainers
1082818	lammps: enable AMD GPU support
1108103	lammps: improve build-depends for cross building	patch
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?
1097484	nwchem: ftbfs with GCC-15	forky, ftbfs, sid
1102731	nwchem-mpich and nwchem-openmpi have an undeclared file conflict on /usr/bin/nwchem
1111575	nwchem: tests/pspw_md/pspw_md fails in autopkgtest on arm64 with glibc/2.42-0ubuntu1+
parmed (2) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1085769	parmed: Python SyntaxWarning
1114706	parmed: FTBFS with NumPy 2.3	forky, ftbfs, sid
prody (5) Homepage: https://github.com/prody/ProDy Vcs Debichem Team
1058454	prody: autopkgtest regression on i386	forky, sid, trixie
1071807	prody: FTBFS: ModuleNotFoundError: No module named 'numpy.testing.decorators'	fixed-upstream, ftbfs
1083557	prody: (build-)depends on deprecated module python3-pkg-resources	forky, sid, trixie
1085793	prody: Python SyntaxWarning
1114707	prody: FTBFS with NumPy 2.3	forky, ftbfs, sid

Open bugs in suggested packages

Done bugs

cpptraj (1) Homepage: https://github.com/Amber-MD/cpptraj Vcs Debichem Team
1096471	cpptraj: ftbfs with GCC-15	forky, ftbfs, patch, sid

^*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