Molecular ab initio calculations - Quality Assurance

Summary

Autoremovals: 2

Migration issues: 3

CI failures: 4

Install issues: 1

No issues: 1/9

DebiChem Molecular Ab Initio Calculations

This metapackage will install packages doing molecular ab initio calculations 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:

mpqc

😟 Migration

😟 Install/upgrade

😑 Tests missing

Migration from unstable to testing is blocked:

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

Piuparts failed:

Continuous integration (CI) tests are missing.

bagel

😟 CI

Continuous integration (CI) tests are failing:

openmolcas

😟 CI

Continuous integration (CI) tests are failing:

chemps2

😟 Migration

Migration from unstable to testing is blocked:

  • Verdict: Rejected/violates migration policy/introduces a regression

psi4

😟 Migration

Migration from unstable to testing is blocked:

  • Verdict: Rejected/violates migration policy/introduces a regression
  • Reason: autopkgtest
  • Migrates after: chemps2

ergo

😑 Tests missing

Continuous integration (CI) tests are missing.