-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Format: 1.8 Date: Thu, 13 Sep 2012 14:35:37 +0200 Source: nwchem Binary: nwchem nwchem-data Architecture: source amd64 all Version: 6.1-4 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) Changes: nwchem (6.1-4) unstable; urgency=low . [ Michael Banck ] * debian/patches/09_backported_6.1.1_fixes.patch: New patch, backports the source code changes of the nwchem-6.1.1 bugfix release: + PW: Fixed backspace issues on file I/O that caused I/O errors. + DFT: Removed dummy and bq centers from the Grimme dispersion corrections. + DFT: Fixed a race condition in the density fitting code. + DFT: Added a check for singularities in the HCTH functionals. + DFT: Fixed a problem with the DFT grids which caused strange behaviors if the number of cores is so large that some cores do not get any grid points. + HF&DFT: Fixed rolling back to distributed memory Fock-builder if not enough memory is available to use the replicated data one. Previously the code would crash trying to use non-existing GAs. + HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB which enhances the stability. + MP2&DFT: On systems with limited I/O capabilities some quantities like 2-electron integrals and DFT grids are now stored in memory rather than on disk. + CASSCF: Added ga_sync to fix race conditions that can cause the Davidson diagonalizer to fail. + CASSCF: Fixed a problem with the phase in the Lagrangian that caused problems with the gradient evaluation. + RAMAN: A number of problems with static polarizabilities were fixed. + Property: Fixed an issue with add_patch that caused unexpected results with dynamic polarizabilities. + DRDY: Removed system calls to copy files avoiding forking from NWChem processes which is relatively likely to fail due to the resources attached to such a process. + Input: Fixed some issues with GEOM LOAD that caused the selection of centers to fail in some cases. + Geometry: Dummy centers are no longer removed from a geometry so that constraints involving those centers remain valid. + Memory: All shared memory (global memory region) is now allocated at the start. . [ Daniel Leidert ] * debian/control: Added X-Python-Version. (Build-Depends): Added python-dev. Use texlive to fix manual build. (Standards-Version): Bumped to recent 3.9.3. * debian/nwchem.1: Added. * debian/nwchem.doc-base: Ditto. * debian/nwchem.lintian-overrides: Ditto. * debian/nwchem.manpages: Ditto. * debian/nwchem-data.lintian-overrides: Ditto. * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. (NWCHEM_MODULES): Build with python support (pnnl). * debian/patches/02_makefile_flags.patch: Adjusted. - src/config/makefile.h: Fix linker flags building with python support. Checksums-Sha1: bd9448838cf418e0ed6539de75da7aed6e995014 1384 nwchem_6.1-4.dsc 1b1096d2de1ea4dfd6ff464ba3b4b053aeab3030 33336 nwchem_6.1-4.debian.tar.gz 626eabb2e685a052890df7a6ea60ad366a4b2c2c 15659270 nwchem_6.1-4_amd64.deb 9fc503574e8b3fab16065606e7f2ba84b6356c2c 9329214 nwchem-data_6.1-4_all.deb Checksums-Sha256: 97b9a50669745a4e68959633f6006c98d411896eb25861379d43c02846eeef65 1384 nwchem_6.1-4.dsc 315f29b11bfb0d239ebdd03f7c5e90960c2df7d2a58857cf4c9654853d2b5c88 33336 nwchem_6.1-4.debian.tar.gz 515b632386c428eb02b995374c4c0b4351349cfa143ac11fb2dd47f703ad48b6 15659270 nwchem_6.1-4_amd64.deb 4dbf2b99a0912327cdf65c9876753cea93de7b09f540512abe652fad50ff9bba 9329214 nwchem-data_6.1-4_all.deb Files: db7644963805cf7323965e5969a5f5e3 1384 science extra nwchem_6.1-4.dsc 44dcc037c883fb698985b9a5469a7613 33336 science extra nwchem_6.1-4.debian.tar.gz 500c31e869a83e5fe9a270f6b659ec4b 15659270 science extra nwchem_6.1-4_amd64.deb 2b6cc6c23957edb4860c1f6e7e889a5e 9329214 science extra nwchem-data_6.1-4_all.deb -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) iEYEARECAAYFAlBSDlMACgkQmHaJYZ7RAb8qOQCeKsOHpe8Gv3tL69MAa/jMAlZq NfQAnRDok90GVnNAZP3h7XbCzoTi1ocr =9ojc -----END PGP SIGNATURE-----