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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_compiler_vendor.m4
 
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# GA_COMPILER_VENDOR
 
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# ------------------
 
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# other compilers may define __GNUC__, like intel or pathscale
 
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# that's why we put it later in the for loop, like we do with our compiler
 
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# checks since GCC is so pervasive
 
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AC_DEFUN([GA_COMPILER_VENDOR], [
 
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AS_VAR_PUSHDEF([ga_cv_compiler_vendor],
 
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               [ga_cv_[]_AC_LANG_ABBREV[]_compiler_vendor])
 
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AC_CACHE_CHECK([for _AC_LANG compiler vendor], [ga_cv_compiler_vendor], [
 
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ga_save_ac_ext="$ac_ext"
 
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AC_LANG_CASE([Fortran],    [ac_ext=F])
 
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AC_LANG_CASE([Fortran 77], [ac_ext=F])
 
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ga_cv_compiler_vendor=unknown
 
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ga_cpp_vendor_symbols=
 
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for vendor in intel ibm pathscale amd cray gnu sun hp dec borland comeau kai lcc metrowerks sgi microsoft watcom portland fujitsu
 
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do
 
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AS_CASE([$vendor],
 
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[amd],       [ga_cpp_vendor_symbols="defined(__OPEN64__)"],
 
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[borland],   [ga_cpp_vendor_symbols="defined(__BORLANDC__) || defined(__TURBOC__)"],
 
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[comeau],    [ga_cpp_vendor_symbols="defined(__COMO__)"],
 
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[cray],      [ga_cpp_vendor_symbols="defined(_CRAYC) || defined(_ADDR64)"],
 
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[dec],       [ga_cpp_vendor_symbols="defined(__DECC) || defined(__DECCXX) || defined(__DECC_VER) || defined(__DECCXX_VER)"],
 
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[fujitsu],   [ga_cpp_vendor_symbols="defined(__fcc__) || defined(__fcc_version__) || defined(_FCC_VER) || defined(__FCC_VER_)"],
 
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[gnu],       [ga_cpp_vendor_symbols="defined(__GNUC__)"],
 
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[hp],        [ga_cpp_vendor_symbols="defined(__HP_cc) || defined(__HP_aCC)"],
 
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[ibm],       [ga_cpp_vendor_symbols="defined(__xlc__) || defined(__xlC__) || defined(__IBMC__) || defined(__IBMCPP__)"],
 
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[intel],     [ga_cpp_vendor_symbols="defined(__ICC) || defined(__ECC) || defined(__INTEL_COMPILER)"],
 
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[kai],       [ga_cpp_vendor_symbols="defined(__KCC)"],
 
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[lcc],       [ga_cpp_vendor_symbols="defined(__LCC__)"],
 
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[metrowerks],[ga_cpp_vendor_symbols="defined(__MWERKS__)"],
 
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[microsoft], [ga_cpp_vendor_symbols="defined(_MSC_VER)"],
 
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[pathscale], [ga_cpp_vendor_symbols="defined(__PATHCC__) || defined(__PATHSCALE__)"],
 
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[portland],  [ga_cpp_vendor_symbols="defined(__PGI)"],
 
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[sgi],       [ga_cpp_vendor_symbols="defined(__sgi) || defined(sgi)"],
 
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[sun],       [ga_cpp_vendor_symbols="defined(__SUNPRO_C) || defined(__SUNPRO_CC)"],
 
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[watcom],    [ga_cpp_vendor_symbols="defined(__WATCOMC__)"])
 
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AC_COMPILE_IFELSE([AC_LANG_PROGRAM([],[
 
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#if !($ga_cpp_vendor_symbols)
 
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    chokeonthis
 
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#endif
 
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])], [ga_cv_compiler_vendor=$vendor; break])
 
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done
 
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ga_cpp_vendor_symbols=
 
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ac_ext="$ga_save_ac_ext"
 
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])
 
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AS_VAR_POPDEF([ga_cv_compiler_vendor])
 
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])dnl