-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Wed, 05 Oct 2016 23:49:21 +0200
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source
Version: 4.1-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
cp2k - Ab Initio Molecular Dynamics
cp2k-data - Ab Initio Molecular Dynamics (data files)
Changes:
cp2k (4.1-1) unstable; urgency=medium
.
* New upstream release, new features include:
+ Cubic-scaling RPA
+ Maximum Overlap Method (MOM)
+ Polarized Atomic Orbitals from Machine Learning (PAO-ML)
+ Modified Atomic Orbitals (MAO) Analysis
+ Improved linear scaling (LS) DFT MD with curvy steps
+ GTH-PBE pseudopotentials for the Lanthanide elements
+ Fast method for periodic ERI reducing overhead of image charge correction
in QM/MM and used in cubic-scaling RPA
+ Additional collective variables
* debian/patches/libxc3_support.patch: Refreshed.
* debian/rules (override_dh_auto_test): No longer symlink in testresults.
* debian/patches/makeflags.patch: Updated, DATA_DIR is now a top-level
variable.
* debian/rules (CP2K_DATA_DIR): New variable, overrides DATA_DIR to the local
directory for the testsuite.
Checksums-Sha1:
ccaf2721ce7d1eaaf9b7825e742eb0d546a8f7cc 2147 cp2k_4.1-1.dsc
394831d8b0697d9656ac663142da7a49cbcbb8dc 54650337 cp2k_4.1.orig.tar.bz2
6d3e6c3b963fd88ae4a17b5e5ebb8d509b9da9e0 13308 cp2k_4.1-1.debian.tar.xz
Checksums-Sha256:
edb5649c60dccd1608d9a8b00095449a4b1daaf4f88183e352c2734181ebab73 2147 cp2k_4.1-1.dsc
4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343 54650337 cp2k_4.1.orig.tar.bz2
3a4781af58ea6dc7df7ea079e52633387cbe9b443651dba4999e5eb95beafff5 13308 cp2k_4.1-1.debian.tar.xz
Files:
ebcfeb329cf5fbd85081af8a6904cde5 2147 science optional cp2k_4.1-1.dsc
b0534b530592de15ac89828b1541185e 54650337 science optional cp2k_4.1.orig.tar.bz2
c8716be7913c8859ce68d979f86fc996 13308 science optional cp2k_4.1-1.debian.tar.xz
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