-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Format: 1.8 Date: Sat, 13 Feb 2016 21:56:16 +0100 Source: nwchem Binary: nwchem nwchem-data Architecture: source Version: 6.6+r27746-1 Distribution: unstable Urgency: medium Maintainer: Debichem Team <debichem-devel@lists.alioth.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) Changes: nwchem (6.6+r27746-1) unstable; urgency=medium . * New upstream release. New features include: + New AIMD ab-initio molecular dynamics module (NVT, NVE) for molecular systems with gaussian basis sets + York-Karplus approach in the COSMO solvation model + Metropolis NVT and NPT added to PSPW module + Grimme2 and Grimme3 potentials added to NWPW module + New, simple to use, implementation of the PAW method into PSPW module + Equation parser for defining collective variables in Metadynamics and TAMD * debian/patches/03_hurd-i386_define_path_max.patch: Refreshed. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/11_fix_armci_locks.patch: Likewise. * debian/patches/12_pythonlib_multiarch_path.patch: Likewise. * debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: Likewise. * debian/control (Build-Depends): Added pkg-config. * debian/rules (LIBMPI): Updated for new OpenMPI, thanks to Graham Inggs. * debian/rules (override_dh_auto_clean): Remove src/util/util_module_avail.F. * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/14_fix_ga_download.patch: Removed, no longer needed. Checksums-Sha1: eeff115dd6497ad90db3480d029225c1369d11a7 2211 nwchem_6.6+r27746-1.dsc b922e3ec520447aeff2d78ea3d8f376132e556b0 98351363 nwchem_6.6+r27746.orig.tar.bz2 2a6ee6051b3671b0f9ae23def3cbc07a158ae0e8 20044 nwchem_6.6+r27746-1.debian.tar.xz Checksums-Sha256: 48f1bee53977db2203f323c8b42957bffd1903ef2220a0bfd7b1afb725c4c52b 2211 nwchem_6.6+r27746-1.dsc 7b9b324883500c412476420d3591c283c1a68068b2ab6ce185d869d82497f798 98351363 nwchem_6.6+r27746.orig.tar.bz2 03e368b1d702514c28f13b3ce41e00326b64b37d479064064a839cb9c3344b8e 20044 nwchem_6.6+r27746-1.debian.tar.xz Files: b0700045b2e1598d0a3a1025fefb3844 2211 science optional nwchem_6.6+r27746-1.dsc 3679aa8778bdf319bcbb55427d27d55d 98351363 science optional nwchem_6.6+r27746.orig.tar.bz2 e2c2aec08e28a52eacd5db48b69ffdb6 20044 science optional nwchem_6.6+r27746-1.debian.tar.xz -----BEGIN PGP SIGNATURE----- Version: GnuPG v1 iQIcBAEBAgAGBQJWv5tUAAoJENxoaie0NIGwAZEP/0NfowLKzPrC98hhpmb/XUSh DC9ox0uP39CvvJWlVtr7J2QGXDI9kTbYIUyiPzytHrSqdb8jYgu+iH/DKdLUU1K9 vUlsJsgecfp5yh84YOhVg1gh7a00HkjL3YkaWKddQTje4/Tp6AFhw/KT4TfS4Ef6 G+xiE/ga03tkHu/eyc9K54hGU99y8KGb/yRnit5UqOpmbcveXQY5r00S40uUwxi0 99A2t5uPHZvj/1n0jZZ8LgFMfd9iOzdaD91W+tRT35oAdhuRFzUaw/uUFAwT4lnU jEa6b0oztl+s8/E4LSelvdYryxGGxpX3109hdkS2i3jlcwHD3xLxf7LkhjiPKMK/ R71GHNobhhGhhKGsQpI6tGyB5Za3Ec+tqbMdZsomNpor0SEp8zOi/dEWvnTOHGmK PJhqz2zAgq1nzW/A1MgqET/kO9aTJdhNAjlIZt0lrxSFEIZgi/3O/USkZvzEHYkz QI76KipGMYKIW+k5WgC3rCkAwVjhlZvwLI7tA0kHUpfTTEzhlkHRJxcAGJj9JqHf 7Er7upOI0/UQRTQD2k6YBuLz4bhAAjD1B9KVO1Ztfrt4UIrUeBgMl7ypH5QznpBk 2Crjaw4GyTGd+57WATEGIlYgJl/ynWwWULFoOrtSiyPXeP6B0sramdrtuRadCcGm ofkSnAU5tXE8UJvJvMN2 =Muoi -----END PGP SIGNATURE-----