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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-5-1/m4/ga_arg_parse.m4
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# GA_ARG_PARSE(ARG, VAR_LIBS, VAR_LDFLAGS, VAR_CPPFLAGS)
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# ------------------------------------------------------
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# Parse whitespace-separated ARG into appropriate LIBS, LDFLAGS, and
4
 
# CPPFLAGS variables.
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# some examples (not exhaustive):
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# $arg="/apps/mpi/hp/2.03.01.00/include/64 /apps/mpi/hp/2.03.01.00/lib/linux_amd64 -lmtmpi"
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# $arg="/usr/local"
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# $arg="-I/usr/local/include -L/usr/local/lib -lsomelib"
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# $arg="/usr/lib/mpich-shmem -lfmpich-shmem -lmpich-shmem -lpmpich-shmem"
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# $arg="/usr/lib/mpich-shmem/include /usr/lib/mpich-shmem/lib -lfmpich-shmem -lmpich-shmem -lpmpich-shmem"
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# $arg="/usr/local/lib64 /usr/local/include64"
12
 
AC_DEFUN([GA_ARG_PARSE],
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[AC_COMPUTE_INT([ga_arg_parse_sizeof_voidp], [(long int) (sizeof (void*))])
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for arg in $$1 ; do
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    AS_CASE([$arg],
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        [yes],          [],
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        [no],           [],
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        [-l*],          [$2="$$2 $arg"],
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        [-L*],          [$3="$$3 $arg"],
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        [-WL*],         [$3="$$3 $arg"],
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        [-Wl*],         [$3="$$3 $arg"],
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        [-I*],          [$4="$$4 $arg"],
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        [*.a],          [$2="$$2 $arg"],
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        [*.so],         [$2="$$2 $arg"],
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        [*lib],         [AS_IF([test -d $arg], [$3="$$3 -L$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*lib/],        [AS_IF([test -d $arg], [$3="$$3 -L$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*lib64],       [AS_IF([test -d $arg], [$3="$$3 -L$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*lib64/],      [AS_IF([test -d $arg], [$3="$$3 -L$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*include],     [AS_IF([test -d $arg], [$4="$$4 -I$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*include/],    [AS_IF([test -d $arg], [$4="$$4 -I$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*include64],   [AS_IF([test -d $arg], [$4="$$4 -I$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [*include64/],  [AS_IF([test -d $arg], [$4="$$4 -I$arg"],
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                            [AC_MSG_WARN([$arg of $1 not parsed])])],
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        [ga_arg_parse_ok=no])
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# $arg didn't fit the most common cases
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# check for subdirectories e.g. lib,include
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    AS_IF([test "x$ga_arg_parse_ok" = xno],
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        [AS_IF([test "x$ga_arg_parse_sizeof_voidp" = x8],
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            [AS_IF([test -d $arg/lib64],    [$3="$$3 -L$arg/lib64"; ga_arg_parse_ok=yes],
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                   [test -d $arg/lib],      [$3="$$3 -L$arg/lib"; ga_arg_parse_ok=yes])
48
 
             AS_IF([test -d $arg/include64],[$4="$$4 -I$arg/include64"; ga_arg_parse_ok=yes],
49
 
                   [test -d $arg/include],  [$4="$$4 -I$arg/include"; ga_arg_parse_ok=yes])],
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            [AS_IF([test -d $arg/lib],      [$3="$$3 -L$arg/lib"; ga_arg_parse_ok=yes])
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             AS_IF([test -d $arg/include],  [$4="$$4 -I$arg/include"; ga_arg_parse_ok=yes])])])
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# $arg still unknown, look for "lib" and "include" anywhere...
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    AS_IF([test "x$ga_arg_parse_ok" = xno],
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        [AS_CASE([$arg],
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            [*lib*],    [AS_IF([test -d $arg], [$3="$$3 -L$arg"; ga_arg_parse_ok=yes])],
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            [*include*],[AS_IF([test -d $arg], [$4="$$4 -I$arg"; ga_arg_parse_ok=yes])])])
57
 
# warn user that $arg fell through
58
 
     AS_IF([test "x$ga_arg_parse_ok" = xno],
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        [AC_MSG_WARN([$arg of $1 not parsed])])
60
 
done])dnl