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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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Lines of Context:
src/tools/ga-5-2/m4/ga_64bit_flag.m4
 
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# GA_64BIT_FLAG
 
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# -------------
 
3
# Figure out whether the compiler needs a special flag to generate 64bit code.
 
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# We verify by testing the size of void*. We can't use AC_CHECK_SIZEOF
 
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# directly since it uses the cache. Instead we copied code from autoconf...
 
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#
 
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# Known flags:
 
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#  -m64     GNU
 
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#  -q64     IBM
 
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#  +DD64    HPUX
 
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#  +DA2.0W  HPUX (obsolete form of +DD64)
 
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#  -64      SGI TFP, not sure, others might be -mips64, -align64?
 
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#
 
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AC_DEFUN([GA_64BIT_FLAG],
 
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[AC_CACHE_CHECK([for flag to indicate 64-bits], [ga_cv_64bit_flag],
 
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[AC_LANG_PUSH([C])
 
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for flag in none -m64 -q64 +DD64 +DA2.0W -64 ; do
 
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    ga_save_CFLAGS=$CFLAGS
 
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    AS_IF([test "x$flag" != xnone], [CFLAGS="$CFLAGS $flag"])
 
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    ga_sizeof_voidp=0
 
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    AC_COMPUTE_INT([ga_sizeof_voidp],
 
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        [(long int) (sizeof (void*))],
 
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        [AC_INCLUDES_DEFAULT()],
 
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        [ga_sizeof_voidp=0])
 
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    CFLAGS=$ga_save_CFLAGS
 
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    AS_IF([test x$ga_sizeof_voidp = x8],
 
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        [ga_cv_64bit_flag=$flag; break])
 
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done
 
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AC_LANG_POP([C])])
 
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AS_IF([test x$ga_cv_64bit_flag != xnone],
 
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    [CFLAGS="$CFLAGS $ga_cv_64bit_flag"
 
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     FFLAGS="$FFLAGS $ga_cv_64bit_flag"])
 
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]) # GA_64BIT_FLAG