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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* 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.

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src/tools/ga-5-2/m4/ga_f77_flush.m4
 
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# GA_F77_FLUSH
 
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# ------------
 
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# Check whether the function "flush" is available. If not, try various flags
 
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# in order to link to it successfully.  Otherwise look for the "forflush"
 
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# function.  Add any appropriate flags to FFLAGS as needed and define
 
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# F77_FLUSH to the name of the appropriate function.
 
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# If flush routine is available set HAVE_F77_FLUSH to 1, otherwise 0.
 
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AC_DEFUN([GA_F77_FLUSH], [
 
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AC_CACHE_CHECK([for $F77 flush routine],
 
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[ga_cv_f77_flush],
 
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[AC_LANG_PUSH([Fortran 77])
 
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for testflag in none -qextname=flush ; do
 
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    ga_save_FFLAGS=$FFLAGS
 
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    AS_IF([test "x$testflag" != xnone], [FFLAGS="$FFLAGS $testflag"])
 
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    AC_LINK_IFELSE([AC_LANG_SOURCE(
 
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[[      call flush(13)
 
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      end program]])],
 
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        [ga_cv_f77_flush_flag=$testflag])
 
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    FFLAGS=$ga_save_FFLAGS
 
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    AS_IF([test "x$ga_cv_f77_flush_flag" != x], [break])
 
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done
 
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AS_IF([test "x$ga_cv_f77_flush_flag" != x], [ga_cv_f77_flush=flush],
 
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    [AC_LINK_IFELSE([AC_LANG_SOURCE(
 
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[[      call forflush(13)
 
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      end program]])],
 
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        [ga_cv_f77_flush=forflush])])
 
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AC_LANG_POP([Fortran 77])])
 
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AS_IF([test "x$ga_cv_f77_flush" != x],
 
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    [AC_DEFINE_UNQUOTED([F77_FLUSH], [$ga_cv_f77_flush],
 
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        [Name of F77 flush routine])
 
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     AC_DEFINE([HAVE_F77_FLUSH], [1],
 
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        [whether F77 flush routine is available])],
 
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    [AC_MSG_WARN([Could not determine name of $F77 flush routine])
 
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     AC_DEFINE([HAVE_F77_FLUSH], [0],
 
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        [whether F77 flush routine is available])])
 
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AS_IF([test "x$ga_cv_f77_flush" = xflush],
 
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    [AS_IF([test "x$ga_cv_f77_flush_flag" != xnone],
 
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        [FFLAGS="$FFLAGS $ga_cv_f77_flush_flag"])])
 
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]) # GA_F77_FLUSH