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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_mpicxx_test.m4
1
 
# GA_MPICXX_TEST
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# --------------
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# Attempt to compile a simple MPI program in C++.
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#
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AC_DEFUN([GA_MPICXX_TEST], [
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AS_IF([test "x$with_mpi" != xno], [
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    AC_LANG_PUSH([C++])
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    AC_CACHE_CHECK([whether a simple C++ MPI program works],
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        [ga_cv_cxx_mpi_test], [
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        AC_LINK_IFELSE(
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            [AC_LANG_PROGRAM([[#include <mpi.h>]],
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[[int myargc; char **myargv; MPI_Init(&myargc, &myargv); MPI_Finalize();]])],
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            [ga_cv_cxx_mpi_test=yes],
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            [ga_cv_cxx_mpi_test=no])
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# That didn't work, so now let's try with our GA_MP_* flags.
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        AS_IF([test "x$ga_cv_cxx_mpi_test" = xno], [
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        ga_save_LIBS="$LIBS";           LIBS="$LIBS $GA_MP_LIBS"
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        ga_save_CPPFLAGS="$CPPFLAGS";   CPPFLAGS="$CPPFLAGS $GA_MP_CPPFLAGS"
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        ga_save_LDFLAGS="$LDFLAGS";     LDFLAGS="$LDFLAGS $GA_MP_LDFLAGS"
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        AC_LINK_IFELSE(
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            [AC_LANG_PROGRAM([[#include <mpi.h>]],
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[[int myargc; char **myargv; MPI_Init(&myargc, &myargv); MPI_Finalize();]])],
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            [ga_cv_cxx_mpi_test=yes],
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            [ga_cv_cxx_mpi_test=no])
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        LIBS="$ga_save_LIBS"
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        CPPFLAGS="$ga_save_CPPFLAGS"
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        LDFLAGS="$ga_save_LDFLAGS"
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        ])
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# That didn't work, so now let's try with our GA_MP_* flags and various libs.
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        AS_IF([test "x$ga_cv_cxx_mpi_test" = xno], [
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        for lib in -lmpi -lmpich; do
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        ga_save_LIBS="$LIBS";           LIBS="$LIBS $GA_MP_LIBS $lib"
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        ga_save_CPPFLAGS="$CPPFLAGS";   CPPFLAGS="$CPPFLAGS $GA_MP_CPPFLAGS"
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        ga_save_LDFLAGS="$LDFLAGS";     LDFLAGS="$LDFLAGS $GA_MP_LDFLAGS"
35
 
        AC_LINK_IFELSE(
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            [AC_LANG_PROGRAM([[#include <mpi.h>]],
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[[int myargc; char **myargv; MPI_Init(&myargc, &myargv); MPI_Finalize();]])],
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            [ga_cv_cxx_mpi_test=$lib; break],
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            [ga_cv_cxx_mpi_test=no])
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        LIBS="$ga_save_LIBS"
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        CPPFLAGS="$ga_save_CPPFLAGS"
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        LDFLAGS="$ga_save_LDFLAGS"
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        done
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        LIBS="$ga_save_LIBS"
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        CPPFLAGS="$ga_save_CPPFLAGS"
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        LDFLAGS="$ga_save_LDFLAGS"
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        ])
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        ])
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    AC_LANG_POP([C++])
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    AS_CASE([$ga_cv_cxx_mpi_test],
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        [yes],  [],
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        [no],   [AC_MSG_FAILURE([could not link simple C++ MPI program])],
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        [*],    [GA_MP_LIBS="$ga_cv_cxx_mpi_test"],
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        [])
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])
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])dnl