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Hash: SHA256
Format: 1.8
Date: Sun, 30 Oct 2022 16:44:54 +0100
Source: cp2k
Architecture: source
Version: 2022.2-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Changes:
cp2k (2022.2-1) unstable; urgency=medium
.
* New upstream release, new features include:
+ HIP support for PW
+ K-points for the GW self-energy
+ GAPW Voronoi integration
+ Improve support for metaGGA functionals
+ State following using transition charge finger print in TDDFT
+ Barostat for frozen atoms in absolute coordinate
+ Low-scaling SOS-Laplace MP2 forces
+ RPA low-scaling gradients
+ CDFT forces based on Hirshfeld partitioning
+ GW 4-center Hartree-Fock and ADMM for exchange self-energy
+ Partially occupied Wannier states
+ GAPW_XC for TDDFPT energies
+ LibXC equivalents to ADMM exchange potentials
+ Print vibrational modes for Newton-X
+ Migrate tensor operations to new sparse matrix library DBM
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