Molecular dynamics - Quality Assurance

Summary

Autoremovals: 6

Migration issues: 3

CI failures: 5

Install issues: 3

No issues: 0/9

DebiChem Molecular Dynamics

This metapackage will install Molecular Dynamics packages which might be useful for chemists.

cp2k

😟 Autoremoval

😟 CI

Package marked for automatic removal:

  • Will be removed on: 2025-10-04
  • Dependencies leading to autoremoval: libint2
  • Bugs in dependencies leading to autoremoval: #1097201

Continuous integration (CI) tests are failing:

nwchem

😟 Autoremoval

😟 CI

Package marked for automatic removal:

  • Will be removed on: 2025-09-19
  • Bugs leading to autoremoval: #1097484
  • Dependencies leading to autoremoval: armci-mpi
  • Bugs in dependencies leading to autoremoval: #1096329

Continuous integration (CI) tests are failing:

parmed

😟 Autoremoval

😟 CI

Package marked for automatic removal:

  • Will be removed on: 2025-10-04
  • Dependencies leading to autoremoval: rdkit
  • Bugs in dependencies leading to autoremoval: #1110701

Continuous integration (CI) tests are failing:

adun.app

😟 Autoremoval

😑 Tests missing

Package marked for automatic removal:

  • Will be removed on: 2025-10-04
  • Dependencies leading to autoremoval: gnustep-base
  • Bugs in dependencies leading to autoremoval: #1096744

Continuous integration (CI) tests are missing.

votca

😟 Autoremoval

😑 Tests missing

Package marked for automatic removal:

  • Will be removed on: 2025-10-04
  • Dependencies leading to autoremoval: libint2 rdkit
  • Bugs in dependencies leading to autoremoval: #1097201 #1110701

Continuous integration (CI) tests are missing.

cpptraj

😟 Autoremoval

Package marked for automatic removal:

  • Will be removed on: 2025-09-19
  • Bugs leading to autoremoval: #1096471

gromacs

😟 CI

😟 Migration

😟 Install/upgrade

Continuous integration (CI) tests are failing:

Migration from unstable to testing is blocked:

  • Verdict: Cannot migrate due to another item, which is blocked (please check which dependencies are stuck)
  • Reason: depends
  • Invalidated by another package
  • Blocked by: openmpi
  • Migrates after: hwloc

Piuparts failed:

prody

😟 CI

😟 Migration

😟 Install/upgrade

Continuous integration (CI) tests are failing:

Migration from unstable to testing is blocked:

  • Verdict: Rejected/violates migration policy/introduces a regression
  • Reason: autopkgtest, depends, missingbuild

Piuparts failed:

lammps

😟 Migration

😟 Install/upgrade

Migration from unstable to testing is blocked:

  • Verdict: Cannot migrate due to another item, which is blocked (please check which dependencies are stuck)
  • Reason: depends
  • Invalidated by another package
  • Blocked by: openmpi
  • Migrates after: pnetcdf

Piuparts failed: