Summary

Bugs of task molecular-dynamics

Total bugs: 18

Open bugs: 17

Fixed bugs: 1

Links to other tasks

Tasks overview

Analytical biochemistry 17 (227)

Cheminformatics 18 (147)

Crystallography 9 (168)

C/c++/fortran development 34 (357)

Input preparation and output processing 11 (105)

Molecular ab initio calculations 28 (366)

Molecular dynamics 17 (171)

Molecular modelling 15 (171)

Periodic ab initio calculations 15 (141)

Semi empirical calculations 7 (84)

Chemical formula/structure editors 12 (174)

3d visualization 15 (156)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	1	0
important	6	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 (171)^*

Open bugs in dependent packages

1 serious, 6 important, 5 normal, 2 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
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
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 (1) Homepage: https://lammps.sandia.gov/ Vcs Debian Science Maintainers
1082818	lammps: enable AMD GPU support
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
parmed (1) Homepage: https://parmed.github.io/ParmEd/html/index.html Vcs Debichem Team
1085769	parmed: Python SyntaxWarning
prody (2) Homepage: https://github.com/prody/ProDy Vcs Debichem Team
1083557	prody: (build-)depends on deprecated module python3-pkg-resources	forky, sid
1085793	prody: Python SyntaxWarning

Open bugs in suggested packages

Done bugs

votca (1) Homepage: https://www.votca.org/ Vcs Debichem Team
1138833	votca should add Recommends/Suggests: python3-h5py, python3-lxml, python3-rdkit

^*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