Summary

Bugs of task molecular-dynamics

Total bugs: 15

Open bugs: 12

Fixed bugs: 3

Links to other tasks

Tasks overview

Analytical biochemistry 9 (123)

Cheminformatics 17 (132)

Crystallography 9 (123)

C/c++/fortran development 39 (441)

Input preparation and output processing 8 (105)

Molecular ab initio calculations 29 (408)

Molecular dynamics 12 (192)

Molecular modelling 13 (174)

Periodic ab initio calculations 15 (186)

Semi empirical calculations 6 (99)

Chemical formula/structure editors 10 (93)

3d visualization 22 (276)

Legend

Severity	Dependent	Suggested
critical	0	0
grave	0	0
serious	4	0
important	4	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 (192)^*

Open bugs in dependent packages

4 serious, 4 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: 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 (2) 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
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 (2) 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

Open bugs in suggested packages

Done bugs

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	ftbfs, sid, bookworm, trixie, patch
1030491	prody: FTBFS: AssertionError: 3205 != 3211 : selection 'abs(x) == sqrt(sq(x))' for Selection 'all' failed, expected 3211, selected 3205	patch, sid, bookworm, trixie, ftbfs
votca (1) Homepage: https://www.votca.org/ Vcs Debichem Team
1078758	votca: FTBFS with HDF5 1.14 - fatal error: in "aobasis_test/Serializing": std::runtime_error: Could not create or open aobasis.hdf5:/

^*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