DebiChem Project
Summary
Bugs of task molecular-dynamics
Total bugs: 24
Open bugs: 17
Fixed bugs: 7
Links to other tasks
Tasks overview
Cheminformatics 19 (198)
Crystallography 9 (108)
3d visualization 23 (285)
Legend
SeverityDependentSuggested
critical 0 0
grave 0 0
serious 5 0
important 4 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 (249)*

Open bugs in dependent packages

5 serious, 4 important, 4 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
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 (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 (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

Open bugs in suggested packages

Done bugs

gromacs (2) Homepage: https://www.gromacs.org/ Vcs Debichem Team
1083213 src:gromacs: fails to migrate to testing for too long sid, trixie
1086272 gromacs: FTBFS with OpenMPI 5 on systems with less than 4 CPUs ftbfs
nwchem (3) Homepage: https://nwchemgit.github.io Vcs Debichem Team
1085007 nwchem, build-depends unsatisfiable on 32-bit architectures.
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)
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:
critical10
grave10
serious10
important5
normal3
minor1
wishlist0
Last update: Mon, 04 Nov 2024 18:19:42 -0000