[Debichem-devel] nwchem_6.5+r26243-1_amd64.changes ACCEPTED into unstable

Debian FTP Masters ftpmaster at ftp-master.debian.org
Sat Oct 11 18:36:00 UTC 2014



Accepted:

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Format: 1.8
Date: Sat, 11 Oct 2014 14:41:59 +0200
Source: nwchem
Binary: nwchem nwchem-data
Architecture: source amd64 all
Version: 6.5+r26243-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel at lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck at debian.org>
Description:
 nwchem     - High-performance computational chemistry software
 nwchem-data - High-performance computational chemistry software (data files)
Changes:
 nwchem (6.5+r26243-1) unstable; urgency=medium
 .
   * New upstream release.  New features include:
     + Analytical TDDFT gradients
     + Open and closed-shell CPHF (Raman spectra for TDDFT)
     + Transition densities for excited states
     + Analytical 2nd derivatives for Becke97 style XC functionals
     + Spin-component scaled (SCS) MP2/CCSD
     + Accurate calculation of Electron Affinities (EA) and Ionization
       Potentials (IP) with equation-of-motion coupled-cluster theory
       (IP/EA-EOMCCSD)
     + Temperature accelerated molecular dynamics (TAMD)
     + 2D surface geometry optimizations
     + Frozen Phonon in BAND module
     + Complete handling of space groups
   * debian/patches/03_hurd-i386_define_path_max.patch: Updated, it was
     modifying a no longer used version of the file, resulting in a build
     failure on hurd-i386.
   * debian/control (Priority): Set to optional.
   * debian/rules (LIBMPI): Added -lmpi_f77.
   * debian/TODO: Updated.
   * debian/patches/03_hurd-i386_define_path_max.patch: Updated for new GA release.
   * 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: Updated.
   * debian/patches/02_makefile_flags.patch: Updated.
   * debian/upstream: Moved to debian/upstream/metadata.
   * debian/patches/14_fix_ga_download.patch: New patch, avoids downloading GA
     tarball if present already.
   * debian/rules (GA_COPT, ARMCI_COPT): New variables, set CFLAGS for Global
     Arrays build to '-g -O2'.
   * debian/control (Build-Depends): Added libscalapack-mpi-dev.
   * debian/rules (USE_SCALAPACK, SCALAPACK): New variables on 32bit arches,
     enabling scalapack support.  This fixes some test suite crashes during
     parallel diagonalization.
   * debian/patches/15_testsuite_print_output_on_failure.patch: New patch,
     prints the last 50 lines of a test output if NWChem execution fails during
     the test.
   * debian/testsuite: Update 'all' tests with current set of QM/MD tests of
     upstream testsuite.
   * debian/testsuite: Added tddftgrad_n2_uks.out, tddftgrad_ch2o,
     tce_eaccsd_ozone, tce_ipccsd_f2, tce_hyperpolar_ccsd_small, mp2_scs_n2,
     cosmo_h3co, h2o_selci, n2_ccsd, pspw_md, pspw_stress and qmmm_grad0.
   * debian/patches/01_hardcode_basis-sets_location.patch: Removed, no longer
     needed.
   * debian/rules (IPCCSD, EACCSD): New variable, enabling IP/EA functionality
     for EOMCCSD.
   * debian/control (Description): Updated for new features.
   * debian/rules (RUNTESTS): Switched to runtests.mpi.unix.
   * debian/patches/04_show_testsuite_diff_output.patch: Updated for new
     $(RUNTESTS) script.
   * debian/patches/15_testsuite_print_output_on_failure.patch: Likewise.
Checksums-Sha1:
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 9ddd42f4ab657249b7534cd22950cecb9cdadf82 131069464 nwchem_6.5+r26243.orig.tar.gz
 002a48091fabf55a36beb5df5c054a43063c4e1e 18656 nwchem_6.5+r26243-1.debian.tar.xz
 2baf16315a63051a51e09026dfad10006ce33616 10814244 nwchem_6.5+r26243-1_amd64.deb
 13a5d136f133e387a79319d98eab748fcd9757d5 5838204 nwchem-data_6.5+r26243-1_all.deb
Checksums-Sha256:
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 9af6d7d7424809785f5a833b49d526cb3e8b5703a9e061a52e426532c48f8c75 131069464 nwchem_6.5+r26243.orig.tar.gz
 a4b16f60c02ee98d453f2c24a7ab747caebf1163b9648fa09bb400eb877678fd 18656 nwchem_6.5+r26243-1.debian.tar.xz
 763a450c33a26cec39b44369f058abd0d2a86256978ae1b7d8b313fe0344ca67 10814244 nwchem_6.5+r26243-1_amd64.deb
 dc5119216dc130d443b893c1b6c854a4f853c51e416aa59c2e93747a561a923a 5838204 nwchem-data_6.5+r26243-1_all.deb
Files:
 f7b579a92b9c1e5dbe31a386109ceb06 2171 science optional nwchem_6.5+r26243-1.dsc
 39f4c5974367f47e08328f442833e0f9 131069464 science optional nwchem_6.5+r26243.orig.tar.gz
 9d18c821e49889a500cb8d7d367fe80d 18656 science optional nwchem_6.5+r26243-1.debian.tar.xz
 6a8a6a9f764c72f566e8724c5009cf17 10814244 science optional nwchem_6.5+r26243-1_amd64.deb
 5de95de7ef7ecdff86fb8864a9c18fea 5838204 science optional nwchem-data_6.5+r26243-1_all.deb

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