Accepted cp2k 8.1-1 (source) into unstable
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Hash: SHA256
Format: 1.8
Date: Thu, 31 Dec 2020 14:12:29 +0100
Source: cp2k
Architecture: source
Version: 8.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
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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Checksums-Sha256:
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Files:
eeb0b2a38a023e01478fbdea25392385 2185 science optional cp2k_8.1-1.dsc
7b3738d11cbe5ff6e375fd5ff29024ae 79326281 science optional cp2k_8.1.orig.tar.bz2
99863b8a531a317965b9fe0234d07e23 14932 science optional cp2k_8.1-1.debian.tar.xz
27ce505d38b8a9ac768f6c5c3900217b 8125 science optional cp2k_8.1-1_source.buildinfo
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