News for package cp2k

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Format: 3.0 (quilt)
Source: cp2k
Binary: cp2k, cp2k-data
Architecture: any all
Version: 4.1-1
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Homepage: http://www.cp2k.org
Standards-Version: 3.9.4
Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/cp2k/
Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/cp2k/
Build-Depends: bc, bison, debhelper (>= 7.0.50~), default-jre-headless, flex, python, gfortran, libblas-dev, libelpa-dev (>= 2016.05.001-1), libfftw3-dev, libint-dev, liblapack-dev, libsaxonb-java, libscalapack-mpi-dev, libxc-dev (>= 3.0.0-1), mpi-default-dev, pkg-config
Package-List:
 cp2k deb science optional arch=any
 cp2k-data deb science optional arch=all
Checksums-Sha1:
 394831d8b0697d9656ac663142da7a49cbcbb8dc 54650337 cp2k_4.1.orig.tar.bz2
 6d3e6c3b963fd88ae4a17b5e5ebb8d509b9da9e0 13308 cp2k_4.1-1.debian.tar.xz
Checksums-Sha256:
 4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343 54650337 cp2k_4.1.orig.tar.bz2
 3a4781af58ea6dc7df7ea079e52633387cbe9b443651dba4999e5eb95beafff5 13308 cp2k_4.1-1.debian.tar.xz
Files:
 b0534b530592de15ac89828b1541185e 54650337 cp2k_4.1.orig.tar.bz2
 c8716be7913c8859ce68d979f86fc996 13308 cp2k_4.1-1.debian.tar.xz

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<span id="changes">Changes:</span>
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.
 
 -- Michael Banck <mbanck@debian.org>  Wed, 05 Oct 2016 23:49:21 +0200