Accepted nwchem 6.3-1 (source amd64 all)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Thu, 04 Jul 2013 12:14:55 +0200
Source: nwchem
Binary: nwchem nwchem-data
Architecture: source amd64 all
Version: 6.3-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
nwchem - High-performance computational chemistry software
nwchem-data - High-performance computational chemistry software (data files)
Closes: 696361 701328 713262
Changes:
nwchem (6.3-1) unstable; urgency=low
.
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
+ Multi-reference coupled cluster (MRCC) approaches
+ Hybrid DFT calculations with short-range HF
+ New density-functionals including Minnesota (M08, M11) and HSE hybrid
functionals
+ X-ray absorption spectroscopy (XAS) with TDDFT
+ Analytical gradients for the COSMO solvation model
+ Transition densities from TDDFT
+ DFT+U and Electron-Transfer (ET) methods for plane wave calculations
+ Exploitation of space group symmetry in plane wave geometry optimizations
+ Local density of states (LDOS) collective variable added to Metadynamics
+ Various new XC functionals added for plane wave calculations, including
hybrid and range-corrected ones
+ Electric field gradients with relativistic corrections
+ Nudged Elastic Band optimization method
+ Updated basis sets and ECPs
.
[ Daniel Leidert ]
* debian/watch: Fixed.
.
[ Andreas Tille ]
* debian/upstream: References
.
[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
#701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.
Checksums-Sha1:
3502138c44751cb979fd515177bebb0d249f3a89 1403 nwchem_6.3-1.dsc
55c29de188dfc19a3426331f8dae114b01ed2717 112258709 nwchem_6.3.orig.tar.gz
c8d1f3684d1f2d423aeca256f35bc4385351c914 35121 nwchem_6.3-1.debian.tar.gz
2ad199f3316fa293edec7b9c9af834a360205ac1 15012694 nwchem_6.3-1_amd64.deb
2d3a821f7fd91aa2ffbf5e9f4a264cc49260d5db 9791166 nwchem-data_6.3-1_all.deb
Checksums-Sha256:
9e974476d0c4caef7f03743bec03be6a601f05901fa29fdfd024621daec04e30 1403 nwchem_6.3-1.dsc
1917c0b78b16115784fe407fe8753eb90080ad193a8fd66dbeb79a8f6307251a 112258709 nwchem_6.3.orig.tar.gz
534303c37b85efc277ed1a7728ebc0096f722875d95e92bc948af8095814864a 35121 nwchem_6.3-1.debian.tar.gz
27f19ccc63f4bdd8479e86702a14b72c9eb881b6c5ca80ce249aa8a9334509cb 15012694 nwchem_6.3-1_amd64.deb
05c10544252c60740b33f48b234b0d61f98cc5d93fa0372f50317d91dde4b9b4 9791166 nwchem-data_6.3-1_all.deb
Files:
7dbbe1bcb0ead7035f762f177c7a9a3e 1403 science extra nwchem_6.3-1.dsc
131e6a75cd13441f458fd5c56f3a645c 112258709 science extra nwchem_6.3.orig.tar.gz
1f96879e626cde429d87e322a71cbcde 35121 science extra nwchem_6.3-1.debian.tar.gz
b5a4962d026b2984723dd9f9177c3b0f 15012694 science extra nwchem_6.3-1_amd64.deb
859bb77933d122177b6485bac684b4bb 9791166 science extra nwchem-data_6.3-1_all.deb
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.12 (GNU/Linux)
iEYEARECAAYFAlHVcLYACgkQmHaJYZ7RAb80AQCdHdhSG3ZMXJSKwAUrRbLasZHi
gK8AnjE6ASi99rJS0K56ViyLo5HXUfsd
=+22N
-----END PGP SIGNATURE-----
Reply to: