lp:ubuntu/trusty-proposed/nwchem

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13. By Debichem Team <email address hidden>

* 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.

12. By Michael Banck

* 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.

11. By Michael Banck

[ 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.

10. By Michael Banck

* 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.

9. By Michael Banck

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

8. By Michael Banck

Reverted subversion revisions 3824, 3834 and 3876.

7. By Michael Banck

[ 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.

6. By Michael Banck

* 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).

5. By Michael Banck

* 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.

4. By Michael Banck

* 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.

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