-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Sun, 29 May 2016 16:21:00 +0200
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source
Version: 3.0.0-1
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 (3.0.0-1) unstable; urgency=medium
.
* New upstream release, new features include:
+ K-points for GGA DFT
+ Unrestricted MP2 gradients
+ Implicit Poisson solver, with dielectric, and different boundary
conditions
+ Improvements in the path integral code, including the PIGLET thermostat
+ G0W0 and eigenvalue self-consistent GW
+ Filtered basis method
+ Polarized atomic orbitals
* debian/patches/testsuite_output.patch: Refreshed.
* debian/patches/elpa2_support.patch: Removed, no longer needed.
* debian/patches/data_files_standard_location.patch: Likewise.
* debian/control (Build-Depends): Bump libelpa-dev dependency to
2016.05.001-1.
* debian/patches/makeflags.patch: Update ELPA define to __ELPA3.
* debian/patches/makeflags.patch: Add /usr/include to include path for
LibXC's Fortran90 modules.
* debian/patches/makeflags.patch: Add LibXC's Fortran90 to LIBS.
* debian/patches/libxc3_support.patch: New patch, conditionalize XC
functional names according to major version.
* debian/control (Build-Depends): Bump libxc-dev dependency to
3.0.0-1.
* debian/cp2k.examples: Replaced no longer present He-ri.inp example with
H2O-hfx-1.inp.
* debian/rules (override_dh_auto_test): Update list of regression test
directories.
* debian/regtest.config: Add numprocs=1 to regression tester config.
Checksums-Sha1:
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43da0a686c56a2809dbf05158971b25cf9d5d5fa 48249778 cp2k_3.0.0.orig.tar.bz2
3ced79f3f00d369934fba272370d1af9f90f60a5 13184 cp2k_3.0.0-1.debian.tar.xz
Checksums-Sha256:
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Files:
f196dc0fdfe944304c32f687763737d4 2144 science optional cp2k_3.0.0-1.dsc
c05bc47335f68597a310b1ed75601d35 48249778 science optional cp2k_3.0.0.orig.tar.bz2
b3b6f7fe81cf11ffd4f0542a90d90fc1 13184 science optional cp2k_3.0.0-1.debian.tar.xz
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