Format: 1.8
Date: Thu, 31 Dec 2020 14:12:29 +0100
Source: cp2k
Binary: cp2k cp2k-data
Architecture: all amd64
Version: 8.1-1
Distribution: hirsute-proposed
Urgency: medium
Maintainer: Launchpad Build Daemon <buildd@lgw01-amd64-050.buildd>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
 cp2k       - Ab Initio Molecular Dynamics
 cp2k-data  - Ab Initio Molecular Dynamics (data files)
Changes:
 cp2k (8.1-1) unstable; urgency=medium
 .
   * New upstream release.
    + RI-HFX: Add resolution of identity for Hartree-Fock exchange
    + ALMO: Add trust region methods
    + Linear Scaling DFT: New implementation based on the submatrix method and
      matrix sign function
    + TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
    + Response code for polarizabilities: add finite difference debug, hybrid
      functionals, and ADMM
    + Harris functional based on Kohn-Sham density
    + NNP: Behler-Parrinello Neural Network Potentials
    + XAS_TDP: Add OT solver and improve performance
    + mGGA: Add stress tensor
   * debian/patches/python3.patch: Removed, no longer needed.
   * debian/patches/dbcsr_gfortran10.patch: Likewise.
   * debian/patches/gfortran10.patch: Likewise.
   * debian/patches/testsuite_output.patch: Refreshed.
   * debian/patches/makeflags.patch: Add CFLAGS variable, defining now required
     -fopenmp, add -fopenmp to FCFLAGS and drop -fallow-argument-mismatch from
     it.
   * debian/rules (override_dh_auto_test): Add one more regtest directory.
Checksums-Sha1:
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 b5087a9cfb3bc353033aba96f50afb62e8075c41 10397 cp2k_8.1-1_amd64.buildinfo
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Checksums-Sha256:
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Files:
 e6a64fb5679be2a92d1a677aa7def993 18318308 science optional cp2k-data_8.1-1_all.deb
 2ecbc658955194a79783606a22710622 36746796 debug optional cp2k-dbgsym_8.1-1_amd64.ddeb
 db69140c877afc2f1ff642e307d1b999 10397 science optional cp2k_8.1-1_amd64.buildinfo
 b42167401cc2b4b0930e60317602b482 15198340 science optional cp2k_8.1-1_amd64.deb