Change log for nwchem package in Ubuntu

nwchem (7.2.2-2) unstable; urgency=medium

  * README.source: update url for DFT-D3 source
    https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3
    Current version is V3.2 Rev 0.
  * reorganise debian/testsuite
    - use set -e to catch errors
    - only run half the tests on riscv64 (slow, tests time out)
    - don't run pspw_md cosmo_h3co on armhf, s390x
      (cf. upstream Issue#864)

 -- Drew Parsons <email address hidden>  Fri, 05 Apr 2024 19:03:35 +0200

Available diffs

• diff from 7.2.2-1build3 (in Ubuntu) to 7.2.2-2 (4.3 KiB)

nwchem (7.2.2-1build3) noble; urgency=medium

  * No-change rebuild for CVE-2024-3094

 -- William Grant <email address hidden>  Mon, 01 Apr 2024 18:00:53 +1100

Available diffs

• diff from 7.2.2-1build2 to 7.2.2-1build3 (540 bytes)

nwchem (7.2.2-1build2) noble; urgency=medium

  * No-change rebuild for python3.12 t64.

 -- Matthias Klose <email address hidden>  Sat, 02 Mar 2024 21:13:51 +0100

Available diffs

• diff from 7.2.2-1build1 to 7.2.2-1build2 (306 bytes)

nwchem (7.2.2-1build1) noble; urgency=medium

  * No-change rebuild with Python 3.12 as default

 -- Graham Inggs <email address hidden>  Fri, 19 Jan 2024 20:33:31 +0000

Available diffs

• diff from 7.2.2-1 (in Debian) to 7.2.2-1build1 (307 bytes)

nwchem (7.2.2-1) unstable; urgency=medium

  * New upstream release.
  * drop deprecated debian patches 13_armhf_noopt.patch and
    v721_PR889.patch
  * merge peigs parts of debian patches 02_makefile_flags.patch and
    08_lapack_constants_headers.patch into single patch
    peigs_defines.patch

 -- Drew Parsons <email address hidden>  Sat, 18 Nov 2023 13:10:28 +0100

Available diffs

• diff from 7.0.2-5 to 7.2.2-1 (41.8 MiB)
• diff from 7.2.1-4 to 7.2.2-1 (40.9 KiB)

nwchem (7.2.1-4) unstable; urgency=medium

  * update debian patch 02_makefile_flags.patch
    - add alpha to the no-m64 set
    - don't add LINUX64 to the LINUX (32-bit) block
      Enable a proper 64-bit configuration as intended upstream.
    - re-enable upstream's LINUXCPU definitions in config/makefile.h
  * debian/rules: set USE_HWOPT=n to avoid chip-specific optimisations
    e.g. no i786 instructions in the i386 build. Used by makefile.h.
    Needed after enabling LINUXCPU in makefile.h
  * debian patch 32bit_overflow_n2_ccsd_2824153.patch applies upstream
    commit 2824153 to fix n2_ccsd SIGFPE on 32 bit machines

 -- Drew Parsons <email address hidden>  Tue, 24 Oct 2023 00:15:16 +0200

nwchem (7.0.2-5) unstable; urgency=medium

  * Team upload.
  * debian patch fix_py310_6384013.diff applies upstream commit
    6384013 to build with python3.10 and higher.
  * Build with set -e so as not to continue build if there are failures.
    Closes: #1042034
  * Standards-Version: 4.6.2

 -- Drew Parsons <email address hidden>  Wed, 20 Sep 2023 02:33:05 +0200

Available diffs

• diff from 7.0.2-4 to 7.0.2-5 (1.2 KiB)

nwchem (7.0.2-4) unstable; urgency=medium

  * Team upload.
  * create nwchem-mpich.README.Debian to document the need to use
    ARMCI_USE_WIN_ALLOCATE=0 when running nwchem with MPICH 4.0.2
    (binary nwchem.mpich, fixed in mpich 4.0.3).
    See upstream Issue#633.

 -- Drew Parsons <email address hidden>  Sun, 19 Mar 2023 15:01:42 +0100

Available diffs

• diff from 7.0.2-3build2 (in Ubuntu) to 7.0.2-4 (1.1 KiB)

nwchem (7.0.2-3build2) lunar; urgency=medium

  * No-change rebuild with Python 3.11 as default

 -- Graham Inggs <email address hidden>  Sun, 25 Dec 2022 20:27:44 +0000

Available diffs

• diff from 7.0.2-3build1 to 7.0.2-3build2 (320 bytes)

nwchem (7.0.2-3build1) kinetic; urgency=medium

  * No-change rebuild against libscalapack-*2.2

 -- Graham Inggs <email address hidden>  Sun, 15 May 2022 10:31:51 +0000

Available diffs

• diff from 7.0.2-3 (in Debian) to 7.0.2-3build1 (302 bytes)

nwchem (7.0.2-3) unstable; urgency=medium

  * Team upload.
  * upload nwchem-mpich to unstable

 -- Drew Parsons <email address hidden>  Thu, 10 Mar 2022 17:20:23 +0100

Available diffs

• diff from 7.0.2-1ubuntu1 (in Ubuntu) to 7.0.2-3 (7.1 KiB)

nwchem (7.0.2-1ubuntu1) jammy; urgency=medium

  * Use py3versions and python3-config instead of
    pyversions and python-config

 -- Graham Inggs <email address hidden>  Tue, 25 Jan 2022 14:26:19 +0000

Available diffs

• diff from 7.0.2-1 (in Debian) to 7.0.2-1ubuntu1 (830 bytes)
• diff from 7.0.2-1build1 to 7.0.2-1ubuntu1 (787 bytes)

nwchem (7.0.2-1build1) jammy; urgency=medium

  * No-change rebuild with Python 3.10 as default version

 -- Graham Inggs <email address hidden>  Thu, 13 Jan 2022 20:11:52 +0000

Available diffs

• diff from 7.0.2-1 (in Debian) to 7.0.2-1build1 (317 bytes)

nwchem (7.0.2-1) unstable; urgency=medium

  * New upstream minor release.

 -- Michael Banck <email address hidden>  Wed, 06 Jan 2021 12:19:32 +0100

Available diffs

• diff from 7.0.1-1build1 (in Ubuntu) to 7.0.2-1 (2.4 KiB)

nwchem (7.0.1-1build1) hirsute; urgency=medium

  * No-change rebuild to build with python3.9 as default.

 -- Matthias Klose <email address hidden>  Thu, 19 Nov 2020 18:37:13 +0100

Available diffs

• diff from 7.0.1-1 (in Debian) to 7.0.1-1build1 (318 bytes)

nwchem (7.0.1-1) unstable; urgency=medium

  * New upstream minor release.
  * debian/patches/02_makefile_flags.patch: Updated.
  * debian/patches/15_testsuite_print_output_on_failure.patch: Likewise.
  * debian/patches/17_pspw_scalapack.patch: Removed, applied upstream.
  * debian/patches/18_mcscf_scalapack.patch: Likewise.

 -- Michael Banck <email address hidden>  Sat, 10 Oct 2020 14:59:15 +0200

Available diffs

• diff from 7.0.0-2 to 7.0.1-1 (112.9 KiB)

nwchem (7.0.0-2) unstable; urgency=medium

  * debian/patches/17_pspw_scalapack.patch: New patch, fixes PSPW with
    ScaLAPACK, by Edoardo Apra.
  * debian/patches/18_mcscf_scalapack.patch: New patch, fixes MCSCF with
    ScaLAPACK, by Edoardo Apra.
  * debian/rules (SCALAPACK_SIZE): New variable.
  * debian/control (Build-Depends): Bump required libarmci-mpi-dev version to
    0.3.1~beta.
  * debian/control (Build-Depends): Replaced python-dev with python3-dev
    (Closes: #937171).
  * debian/rules: Switch to python3 dh module.
  * debian/control (Build-Depends): Added dh-python.
  * debian/testsuite: Run pyqa3 test instead of pyqa, by Edoardo Apra.
  * debian/testsuite: Reactive test cases cosmo_h3co, dft_he2+ and qmmm_grad0.
  * debian/control (Build-Depends): Bump required libglobalarrays-dev version
    to 5.7.2-2.
  * debian/patches/16_disable_peigs.patch: Removed, no longer needed.

 -- Michael Banck <email address hidden>  Sun, 08 Mar 2020 20:45:32 +0100

Available diffs

• diff from 6.8.1-5build1 (in Ubuntu) to 7.0.0-2 (33.9 MiB)

nwchem (6.8.1-5build1) focal; urgency=medium

  * No-change rebuild against libscalapack-openmpi2.1

 -- Steve Langasek <email address hidden>  Sat, 04 Jan 2020 20:14:49 +0000

Available diffs

• diff from 6.8.1-5 (in Debian) to 6.8.1-5build1 (531 bytes)

nwchem (6.8.1-5) unstable; urgency=medium

  * Team upload
  * Fix clean target
    Closes: #924817

 -- Andreas Tille <email address hidden>  Mon, 25 Mar 2019 09:52:20 +0100

Available diffs

• diff from 6.8.1-4 to 6.8.1-5 (570 bytes)

nwchem (6.8.1-4) unstable; urgency=medium

  * debian/patches/15_testsuite_print_output_on_failure.patch: Fixed patch. 
  * debian/testsuite: Added rt_tddft_dimer_charge testcase. 

 -- Michael Banck <email address hidden>  Mon, 21 Jan 2019 23:29:56 +0100

Available diffs

• diff from 6.8.1-3 to 6.8.1-4 (2.4 KiB)

nwchem (6.8.1-3) unstable; urgency=medium

  * debian/rules (GA_COPT, ARMCI_COPT): Removed, no longer needed.
  * debian/testsuite: Add -e flag to csh shebang, so that it exits on failure
    and rearrange tests so that they are all run in one command.
  * debian/control (Build-Depends): Bump libglobalarrays-dev version
    requirement to 5.7-4.
  * debian/tests: Add autopkgtests.
  * debian/testsuite: Comment out numerically unstable or currently failing
    tests.

 -- Michael Banck <email address hidden>  Sun, 20 Jan 2019 20:58:56 +0100

Available diffs

• diff from 6.8.1-2 to 6.8.1-3 (3.0 KiB)

nwchem (6.8.1-2) unstable; urgency=medium

  * debian/rules (BLAS_SIZE): Set to 4 on all architectures. Closes: #918003.
  * debian/rules (USE_SCALAPACK_I8): Removed.

 -- Michael Banck <email address hidden>  Wed, 02 Jan 2019 15:54:31 +0100

Available diffs

• diff from 6.8+47+gitdf6c956-4 to 6.8.1-2 (7.7 MiB)
• diff from 6.8.1-1 to 6.8.1-2 (584 bytes)

nwchem (6.8.1-1) unstable; urgency=medium

  * New upstream point release.
  * debian/patches/03_hurd-i386_define_path_max.patch: Removed global arrays
    patch, no longer neded.
  * 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: Removed, applied
    upstream.
  * debian/patches/20_glibc-2.28_fix.patch: Likewise.
  * debian/patches/02_makefile_flags.patch: Updated.
  * debian/patches/04_show_testsuite_diff_output.patch: Refreshed.
  * debian/control (Build-Depends): Added libarmci-mpi-dev and
    libglobalarrays-dev.
  * debian/watch: Updated.
  * debian/rules (EXTERNAL_GA_PATH): New variable, using the system
    libglobalarrays-dev library.

 -- Michael Banck <email address hidden>  Tue, 01 Jan 2019 23:36:31 +0100

Available diffs

• diff from 6.8+47+gitdf6c956-4 to 6.8.1-1 (7.7 MiB)

nwchem (6.8+47+gitdf6c956-4) unstable; urgency=medium

  * debian/patches/20_glibc-2.28_fix.patch: New patch, replaces loff_t with
    off_t, taken from upstream commit 6f6865a8. Closes: #916048.

 -- Michael Banck <email address hidden>  Wed, 12 Dec 2018 14:29:18 +0100

Available diffs

• diff from 6.8+47+gitdf6c956-3build1 (in Ubuntu) to 6.8+47+gitdf6c956-4 (1.1 KiB)

nwchem (6.8+47+gitdf6c956-3build1) cosmic; urgency=medium

  * No-change rebuild for libgfortran soname change.

 -- Matthias Klose <email address hidden>  Tue, 17 Jul 2018 13:31:23 +0000

Available diffs

• diff from 6.8+47+gitdf6c956-3 (in Debian) to 6.8+47+gitdf6c956-3build1 (337 bytes)

nwchem (6.8+47+gitdf6c956-3) unstable; urgency=medium

  * Team upload
  * Use DEB_HOST_MULTIARCH instead of DEB_HOST_GNU_TYPE to fix FTBFS on i386

 -- Graham Inggs <email address hidden>  Mon, 25 Jun 2018 08:38:05 +0000

Available diffs

• diff from 6.8+47+gitdf6c956-1 to 6.8+47+gitdf6c956-3 (1.4 KiB)
• diff from 6.8+47+gitdf6c956-2 to 6.8+47+gitdf6c956-3 (644 bytes)

nwchem (6.8+47+gitdf6c956-2) unstable; urgency=medium

  [ Drew Parsons ]
  * Remove Build-Depends: libblacs-mpi-dev, instead use versioned
    Build-Depends: libscalapack-mpi-dev (>= 2).
    BLACS is now included in SCALAPACK 2. Closes: #875268.

  [ Michael Banck ]
  * debian/rules (DEB_HOST_GNU_TYPE): New variable.
  * debian/rules (MPI_INCLUDE): update MPI include path with
    $DEB_HOST_GNU_TYPE.
  * debian/rules (NWCHEM_LONG_PATHS): New variable, should allow for longer
    paths (Closes: #722511).
  * debian/rules (override_dh_auto_clean): Remove
    src/config/{NWCHEM_CONFIG,nwchem_config.h} after dh_auto_clean ran
    (Closes: #875267).

 -- Michael Banck <email address hidden>  Sun, 24 Jun 2018 20:04:18 +0200

Available diffs

• diff from 6.8+47+gitdf6c956-1build1 (in Ubuntu) to 6.8+47+gitdf6c956-2 (1.4 KiB)

nwchem (6.8+47+gitdf6c956-1build1) cosmic; urgency=medium

  * No-change rebuild for dune openmpi soname change.

 -- Matthias Klose <email address hidden>  Sun, 13 May 2018 21:51:45 +0000

Available diffs

• diff from 6.8+47+gitdf6c956-1 (in Debian) to 6.8+47+gitdf6c956-1build1 (340 bytes)

nwchem (6.8+47+gitdf6c956-1) unstable; urgency=medium

  * New upstream release.
  * debian/patches/02_makefile_flags.patch: Updated.
  * debian/patches/patches/06_statfs_kfreebsd.patch: Likewise.
  * debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: Removed,
    no longer needed.
  * debian/patches/17_fix_implicit_conversion_to_pointer.patch: Removed,
    applied upstream.
  * debian/patches/18_upstream_patches.patch: Likewise.
  * debian/patches/19_disable_march_native.patch: Removed, no longer needed.
  * debian/watch: Updated.
  * debian/rules: Enable scalapack.
  * debian/rules (BLAS_LIB, LAPACK_LIB): Set to actual linker flags.
  * debian/control (Build-Depends): Removed texlive-latex-base.
  * debian/nwchem.doc-base: Removed file.
  * debian/nwchem-data.install: No longer install the PDF manual.
  * debian/rules (override_dh_auto_build-indep): Target removed.

 -- Michael Banck <email address hidden>  Tue, 01 May 2018 14:17:30 +0200

Available diffs

• diff from 6.6+r27746-4build1 (in Ubuntu) to 6.8+47+gitdf6c956-1 (43.0 MiB)

nwchem (6.6+r27746-4build1) artful; urgency=medium

  * No-change rebuild for libgfortran soname change.

 -- Matthias Klose <email address hidden>  Fri, 04 Aug 2017 19:23:48 +0000

Available diffs

• diff from 6.6+r27746-4 (in Debian) to 6.6+r27746-4build1 (356 bytes)

nwchem (6.6+r27746-4) unstable; urgency=medium

  * debian/patches/19_disable_march_native.patch: Remove -mtune=native as well
    (Closes: #844763). 

 -- Michael Banck <email address hidden>  Sat, 19 Nov 2016 10:26:38 +0100

Available diffs

• diff from 6.6+r27746-3 to 6.6+r27746-4 (530 bytes)

nwchem (6.6+r27746-3) unstable; urgency=medium

  * debian/control (Description): Move RI-MP2 method to analytical gradients
    section.
  * debian/patches/19_disable_march_native.patch: New patch, disables
    -march=native on amd64, by Edoardo Apra (Closes: #840186).

 -- Michael Banck <email address hidden>  Fri, 18 Nov 2016 12:20:28 +0100

Available diffs

• diff from 6.6+r27746-2build1 (in Ubuntu) to 6.6+r27746-3 (1.4 KiB)

nwchem (6.6+r27746-2build1) zesty; urgency=medium

  * No-change rebuild against libopenmpi2

 -- Steve Langasek <email address hidden>  Sat, 22 Oct 2016 01:42:46 +0000

Available diffs

• diff from 6.6+r27746-2 (in Debian) to 6.6+r27746-2build1 (577 bytes)

nwchem (6.6+r27746-2) unstable; urgency=medium

  * debian/patches/17_fix_implicit_conversion_to_pointer.patch: New patch,
    includes ga-mpi.h, silencing build warnings/errors depending on compiler
    flags.
  * debian/rules: Disable scalapack on 32bit archictures for now as well.
  * debian/patches/18_upstream_patches.patch: New patch, contains the following
    upstream patches:
    + Cosmo_meminit.patch
    + Dplot_tolrho.patch
    + Driver_smalleig.patch
    + Ga_argv.patch
    + Raman_displ.patch
    + Sym_abelian.patch
    + Tddft_mxvec20.patch
    + Tools_lib64.patch
    + Xccvs98.patch

 -- Michael Banck <email address hidden>  Sun, 14 Feb 2016 13:05:15 +0100

Available diffs

• diff from 6.5+r26243-6 to 6.6+r27746-2 (62.9 MiB)
• diff from 6.5+r26243-6ubuntu1 (in Ubuntu) to 6.6+r27746-2 (62.9 MiB)

nwchem (6.5+r26243-6ubuntu1) xenial; urgency=medium

  * Fix for openmpi1.10 transition: Use pkg-config mpi-fort --libs

 -- Graham Inggs <email address hidden>  Sun, 07 Feb 2016 23:15:43 +0200

Available diffs

• diff from 6.5+r26243-6build2 to 6.5+r26243-6ubuntu1 (895 bytes)

nwchem (6.5+r26243-6build2) xenial; urgency=medium

  * No-change rebuild for openmpi on s390x.

 -- Matthias Klose <email address hidden>  Sat, 06 Feb 2016 19:51:14 +0000

Available diffs

• diff from 6.5+r26243-6build1 to 6.5+r26243-6build2 (314 bytes)

nwchem (6.5+r26243-6build1) xenial; urgency=medium

  * No-change rebuild for openmpi transition.

 -- Matthias Klose <email address hidden>  Mon, 01 Feb 2016 11:34:29 +0000

Available diffs

• diff from 6.5+r26243-6 (in Debian) to 6.5+r26243-6build1 (351 bytes)

nwchem (6.5+r26243-6) unstable; urgency=medium

  * debian/control (Build-Depends): Added libblas-dev and liblapack-dev.
  * debian/rules (BLAS_LIB, LAPACK_LIB): New variables.
  * debian/patches/02_makefile_flags.patch: Updated to no longer build the
    internal blas/lapack code.
  * debian/rules (override_dh_auto_build-arch): Run 64_to_32 target prior to
    build, and 32_to_64 afterwards.
  * debian/rules (USE_64TO32): New variable for 64bit builds.
  * debian/testsuite: Added tce_cc2_c2.

 -- Michael Banck <email address hidden>  Sat, 03 Oct 2015 19:40:42 +0200

Available diffs

• diff from 6.5+r26243-4 to 6.5+r26243-6 (2.4 KiB)

nwchem (6.5+r26243-4) unstable; urgency=medium


  * debian/patches/02_makefile_flags.patch: Patch updated, to remove -m64 from
    compiler flags on arm64 (Closes: #769525).

 -- Michael Banck <email address hidden>  Sun, 23 Nov 2014 17:35:50 +0100

Available diffs

• diff from 6.5+r26243-3 to 6.5+r26243-4 (716 bytes)

nwchem (6.5+r26243-3) unstable; urgency=medium


  * debian/patches/02_makefile_flags.patch: Patch updated to remove additions
    to $(FOPTIMIZE) which are not applicable to the baseline amd64
    architecture (Closes: #767481).
  * debian/patches/01_hardcode_basis-sets_location.patch: Reintroduced patch,
    updated (Closes: #769297).

 -- Michael Banck <email address hidden>  Thu, 13 Nov 2014 14:01:47 +0100

Available diffs

• diff from 6.5+r26243-2 to 6.5+r26243-3 (1.7 KiB)

nwchem (6.5+r26243-2) unstable; urgency=medium


  * debian/patches/14_fix_ga_download.patch: Updated to surpress unnecessary
    extraction of Global Arrays tarball, which results in reversing some
    patches and leads to build failures.
  * debian/rules (LIBMPI): Use -lmpif77 on mpich architectures.

 -- Michael Banck <email address hidden>  Sun, 12 Oct 2014 00:20:42 +0200

Available diffs

• diff from 6.3+r1-1build1 (in Ubuntu) to 6.5+r26243-2 (26.8 MiB)

nwchem (6.3+r1-1build1) trusty; urgency=medium

  * No change rebuild against libopenmpi 1.6.
 -- Dimitri John Ledkov <email address hidden>   Sun, 22 Dec 2013 03:27:27 +0000

Available diffs

• diff from 6.3+r1-1 (in Debian) to 6.3+r1-1build1 (546 bytes)

nwchem (6.3+r1-1) unstable; urgency=low


  * New upstream release.

  [ Daniel Leidert ]
  * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical.
    (Build-Depends): Added autotools-dev. Added version for python dependency
    for dh_python2 addon.
    (Standards-Version): Bumped to 3.9.4.
    (Description): Fixed extended-description-line-too-long.
  * debian/rules: Run dh with autotools_dev and python2 addons.
  * debian/watch: Updated to catch revision releases.

 -- Debichem Team <email address hidden>  Sun, 04 Aug 2013 11:20:49 +0200

Available diffs

• diff from 6.3-3 to 6.3+r1-1 (4.2 KiB)

nwchem (6.3-3) unstable; urgency=low


  * debian/patches/02_makefile_flags.patch: Remove most warnings from C/Fortran
    flags in order to reduce the build log size.
  * debian/patches/10_force_gcc-4.7.patch: Adjusted.

 -- Michael Banck <email address hidden>  Mon, 08 Jul 2013 17:28:04 +0200

Available diffs

• diff from 6.3-2 to 6.3-3 (1.4 KiB)

nwchem (6.3-2) unstable; urgency=low


  [ Michael Banck ]
  * debian/control (Description): Updated.
  * debian/patches/09_backported_6.1.1_fixes.patch: Removed, no longer needed.
  * debian/patches/11_fix_armci_locks.patch: New patch, defines SPINLOCK as
    locking strategy, fixes build failures on arm*, mips* and s390*.
  * debian/patches/12_pythonlib_multiarch_path.patch: New patch, adjusts the
    python library path to account for multiarch.
  * debian/patches/02_makefile_flags.patch: Do not set -m64 for 64bit targets,
    and harmonize C/Fortran options.  Refresh patch 10_force_gcc-4.7.patch
    accordingly.
  * debian/patches/02_makefile_flags.patch: Added -lz to libraries required for
    linking libpython.
  * debian/testsuite: Added test for python interface.
  * debian/control (Build-Depends): Added zlib1g-dev.
  * debian/rules (override_dh_auto_build): Do not make version.

  [ 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.

 -- Michael Banck <email address hidden>  Mon, 08 Jul 2013 03:11:26 +0200

Available diffs

• diff from 6.1-6 to 6.3-2 (19.3 MiB)
• diff from 6.3-1 to 6.3-2 (23.0 KiB)

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.

 -- Michael Banck <email address hidden>  Thu, 04 Jul 2013 12:14:55 +0200

nwchem (6.1-6) unstable; urgency=low


  * debian/patches/02_makefile_flags.patch: Add GCC46 to defines (Closes:
    #696349).

 -- Michael Banck <email address hidden>  Tue, 25 Dec 2012 22:07:17 +0100

Available diffs

• diff from 6.1-5 to 6.1-6 (607 bytes)

nwchem (6.1-5) unstable; urgency=low


  * Reverted subversion revisions 3824, 3834 and 3876. 

 -- Michael Banck <email address hidden>  Fri, 14 Dec 2012 14:44:22 +0100

Available diffs

• diff from 6.1-3 to 6.1-5 (19.6 KiB)
• diff from 6.1-4 to 6.1-5 (3.7 KiB)

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.

 -- Michael Banck <email address hidden>  Thu, 13 Sep 2012 14:35:37 +0200

nwchem (6.1-3) unstable; urgency=low


  * debian/testsuite: Removed cosmo_trichloroethene, as it takes much longer
    than the others tests and does not provide any obvious additional coverage
    compared to cosmo_h2o.
  * debian/control (Description): Overhauled.
  * debian/control (Build-Depends): Switch from texlive-latex-base to
    texlive-latex-recommended (Closes: #666315).

 -- Michael Banck <email address hidden>  Sat, 31 Mar 2012 12:04:19 +0200

Available diffs

• diff from 6.0-1 (in Ubuntu) to 6.1-3 (52.2 MiB)

nwchem (6.0-1) unstable; urgency=low

  * Initial upload (Closes: #598728).
 -- Ubuntu Archive Auto-Sync <email address hidden>   Wed,  04 May 2011 10:50:26 +0000