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

  * No change rebuild against libopenmpi 1.6.

 -- Dimitri John Ledkov <xnox@ubuntu.com>  Sun, 22 Dec 2013 03:27:27 +0000

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 <debichem-devel@lists.alioth.debian.org>  Sun, 04 Aug 2013 11:20:49 +0200

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 <mbanck@debian.org>  Mon, 08 Jul 2013 17:28:04 +0200

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 <mbanck@debian.org>  Mon, 08 Jul 2013 03:11:26 +0200

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 <mbanck@debian.org>  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 <mbanck@debian.org>  Tue, 25 Dec 2012 22:07:17 +0100

nwchem (6.1-5) unstable; urgency=low

  * Reverted subversion revisions 3824, 3834 and 3876. 

 -- Michael Banck <mbanck@debian.org>  Fri, 14 Dec 2012 14:44:22 +0100

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 (Closes: #695540):
    + 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 <mbanck@debian.org>  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 <mbanck@debian.org>  Sat, 31 Mar 2012 12:04:19 +0200

nwchem (6.1-2) unstable; urgency=low

  * debian/patches/05_avoid_inline_assembler.patch: New patch, avoids the
    inlining of assembler on architectures other than i386 and amd64.
  * debian/patches/02_makefile_flags.patch: Updated to also set peigs/DEFS to
    useful values, avoids unconditional use of ifort as fortran compiler on
    ia64. 
  * debian/patches/06_statfs_kfreebsd.patch: New patch, fixes header files for
    statfs definitions on kfreebsd-*.
  * debian/patches/07_ga_target_force_linux.patch: New patch, forces the
    Global Arrays TARGET variable to LINUX on s390*. 
  * debian/patches/08_lapack_constants_headers.patch: New patch, fixes
    platform definitions so that the lapack symbols get defined.

 -- Michael Banck <mbanck@debian.org>  Sat, 11 Feb 2012 19:38:26 +0100

nwchem (6.1-1) unstable; urgency=low

  * New upstream release.

  [ Michael Banck ]
  * debian/patches/02_makefile_flags.patch: Updated.
  * debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
  * debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
    (Closes: #632611 and LP: #791308).
  * debian/control (Build-Depends): Added openssh-client.
  * debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
    #654658).
  * debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
  * debian/TODO: New file.
  * debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
    libscalapack-mpi-dev.
  * debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
    diff output for failed tests.
  * debian/patches/series: Adjusted.
  * debian/testsuite: Optionally run all tests if "all" is passed as option.
  * debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
    contains "checkall".

  [ Daniel Leidert ]
  * debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
    (Priority): Moved to extra according to policy section 2.5.
    (Standards-Version): Bumped to 3.9.2.
    (Description): Fixed a typo.
  * debian/watch: Added.
  * debian/patches/03_hurd-i386_define_path_max.patch: Added.
    - Define MAX_PATH if not defines to fix FTBFS on hurd.
  * debian/patches/series: Adjusted.

 -- Michael Banck <mbanck@debian.org>  Thu, 09 Feb 2012 20:02:41 +0100

nwchem (6.0-2) unstable; urgency=low

  * debian/control (Description): Overhaul, specifying the various NWChem
    features.
  * debian/nwchem.links: Renamed to...
  * debian/nwchem-data.links: ... this.
  * debian/nwchem-data.links: Added a symlink for the pseudo-potential
    library.
  * debian/nwchem-data.dirs: New file. 
  * debian/testsuite: Add some more tests.
  * debian/control (Build-Depends): Added mpi-default-dev. 
  * debian/rules (USE_MPI, USE_MPIF, LIBMPI, MPI_LIB, MPI_INCLUDE): New
    variables.
  * debian/rules (CCSDTQ): New variable, gets set if DEB_BUILD_OPTIONS
    includes "ccsdtq".
  * debian/rules (override_dh_auto_build): Do not touch stamp file. 
  * debian/nwchem.install: Do not ship the programmer's manual for now. 
  * debian/rules (override_dh_auto_test): Do not abort build on testsuite
    failures. 
  * debian/control (Build-Depends): Added libblas-dev, liblapack-dev,
    libscalapack-mpi-dev and libblacs-mpi-dev,. 
  * debian/rules (HAS_BLAS, BLASOPT, USE_SCALAPACK, SCALAPACK, BLACS): New
    variables.
  * debian/patches/02_makefile_flags.patch: New patch, force gfortran defaults
    to all applicable architectures.
  * debian/control (Build-Depends): Added mpi-default-bin.
  * debian/control (nwchem/Depends): Added mpi-default-bin.
  * debian/rules (override_dh_clean): Remove src/tools/lib and QA/scratchdir
    directories as well.
  * debian/rules: Include /usr/share/mpi-default-dev/debian_defaults.
  * debian/rules (SCALAPACK, BLACS): Use $(ARCH_DEFAULT_MPI_IMPL) variable to
    specify library names.

 -- Michael Banck <mbanck@debian.org>  Wed, 28 Sep 2011 00:28:20 +0200

nwchem (6.0-1) unstable; urgency=low

  * Initial upload (Closes: #598728).

 -- Michael Banck <mbanck@debian.org>  Mon, 25 Apr 2011 10:15:12 +0200
