-----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-----
