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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-5-1/m4/ga_mpif77_test.m4
1
 
# GA_MPIF77_TEST_PROGRAM
2
 
# ----------------------
3
 
# Create an MPI test program in Fortran 77.
4
 
AC_DEFUN([GA_MPIF77_TEST_PROGRAM], [
5
 
AC_LANG_PUSH([Fortran 77])
6
 
AC_LANG_CONFTEST([AC_LANG_PROGRAM([],
7
 
[[      include 'mpif.h'
8
 
      integer ierr
9
 
      call MPI_Init( ierr )
10
 
      call MPI_Finalize( ierr )]])])
11
 
AC_LANG_POP([Fortran 77])
12
 
])dnl
13
 
 
14
 
# GA_MPIF77_TEST_COMPILE
15
 
# ----------------------
16
 
# Attempt to compile a simple MPI program in Fortran 77.
17
 
AC_DEFUN([GA_MPIF77_TEST_COMPILE], [
18
 
AC_LANG_PUSH([Fortran 77])
19
 
GA_MPIF77_TEST_PROGRAM()
20
 
AC_CACHE_CHECK([whether a simple Fortran MPI program compiles],
21
 
    [ga_cv_f77_mpi_test_compile],
22
 
    [ga_save_FFLAGS="$FFLAGS"; FFLAGS="$FFLAGS $GA_MP_CPPFLAGS"
23
 
     AC_COMPILE_IFELSE([],
24
 
        [ga_cv_f77_mpi_test_compile=yes],
25
 
        [ga_cv_f77_mpi_test_compile=no])
26
 
     FFLAGS="$ga_save_FFLAGS"])
27
 
rm -f conftest.$ac_ext
28
 
AC_LANG_POP([Fortran 77])
29
 
AS_IF([test "x$ga_cv_f77_mpi_test_compile" = xno],
30
 
    [AC_MSG_FAILURE([could not compile simple Fortran MPI program])])
31
 
])dnl
32
 
 
33
 
# GA_MPIF77_TEST_LINK
34
 
# -------------------
35
 
# Attempt to compile a simple MPI program in Fortran 77.
36
 
AC_DEFUN([GA_MPIF77_TEST_LINK], [
37
 
AC_LANG_PUSH([Fortran 77])
38
 
GA_MPIF77_TEST_PROGRAM()
39
 
ga_cv_f77_mpi_test_link=no
40
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
41
 
    [AC_MSG_CHECKING([whether a Fortran MPI program links natively])
42
 
     AC_LINK_IFELSE([],
43
 
        [ga_cv_f77_mpi_test_link=yes
44
 
         GA_MP_LIBS=
45
 
         GA_MP_LDFLAGS=
46
 
         GA_MP_CPPFLAGS=],
47
 
        [ga_cv_f77_mpi_test_link=no])
48
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
49
 
# That didn't work.  Let's try adding our GA_MP_* flags.
50
 
# The CPPFLAGS are added to FFLAGS since *.f doesn't use CPP.  LIBS changes.
51
 
ga_save_LIBS="$LIBS"
52
 
ga_save_FFLAGS="$FFLAGS";   FFLAGS="$FFLAGS $GA_MP_CPPFLAGS"
53
 
ga_save_LDFLAGS="$LDFLAGS"; LDFLAGS="$LDFLAGS $GA_MP_LDFLAGS"
54
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
55
 
    [AC_MSG_CHECKING([whether a Fortran MPI program links with additional env])
56
 
     LIBS="$LIBS $GA_MP_LIBS"
57
 
     AC_LINK_IFELSE([],
58
 
        [ga_cv_f77_mpi_test_link=yes],
59
 
        [ga_cv_f77_mpi_test_link=no])
60
 
     LIBS="$ga_save_LIBS"
61
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
62
 
# That didn't work, so now let's try with specific libs.
63
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
64
 
    [AC_MSG_CHECKING([for mvapich libraries])
65
 
     for lib in "-lmpichf90nc -lmpichfarg -lmpich -lpthread" "-lmpichf90 -lmpichfarg -lmpich -pthread" "-lmpichf90nc -lmpichfarg -lmpich" "-lmpichf90 -lmpichfarg -lmpich" "-lmpichfarg -lmpich -lpthread" "-lmpichfarg -lmpich"
66
 
     do
67
 
        LIBS="$LIBS $lib"
68
 
        AC_LINK_IFELSE([],
69
 
            [ga_cv_f77_mpi_test_link="$lib"; break],
70
 
            [ga_cv_f77_mpi_test_link=no])
71
 
        LIBS="$ga_save_LIBS"
72
 
     done
73
 
     LIBS="$ga_save_LIBS"
74
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
75
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
76
 
    [AC_MSG_CHECKING([for mpich libraries])
77
 
     for lib in "-lmpichf90 -lmpich -lpthread" "-lmpichf90 -lmpich" "-lmpich -pthread" "-lmpich"
78
 
     do
79
 
        LIBS="$LIBS $lib"
80
 
        AC_LINK_IFELSE([],
81
 
            [ga_cv_f77_mpi_test_link="$lib"; break],
82
 
            [ga_cv_f77_mpi_test_link=no])
83
 
        LIBS="$ga_save_LIBS"
84
 
     done
85
 
     LIBS="$ga_save_LIBS"
86
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
87
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
88
 
    [AC_MSG_CHECKING([for hpmpi libraries])
89
 
     for lib in "-lhpmpio -lhpmpi"
90
 
     do
91
 
        LIBS="$LIBS $lib"
92
 
        AC_LINK_IFELSE([],
93
 
            [ga_cv_f77_mpi_test_link="$lib"; break],
94
 
            [ga_cv_f77_mpi_test_link=no])
95
 
        LIBS="$ga_save_LIBS"
96
 
     done
97
 
     LIBS="$ga_save_LIBS"
98
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
99
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
100
 
    [AC_MSG_CHECKING([for intelmpi libraries])
101
 
     for lib in "-lmpi -lmpigf -lmpigi -lpthread" "-lmpi -lmpigf -lmpigi"
102
 
     do
103
 
        LIBS="$LIBS $lib"
104
 
        AC_LINK_IFELSE([],
105
 
            [ga_cv_f77_mpi_test_link="$lib"; break],
106
 
            [ga_cv_f77_mpi_test_link=no])
107
 
        LIBS="$ga_save_LIBS"
108
 
     done
109
 
     LIBS="$ga_save_LIBS"
110
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
111
 
AS_IF([test "x$ga_cv_f77_mpi_test_link" = xno],
112
 
    [AC_MSG_CHECKING([for openmpi libraries])
113
 
     for lib in "-lmpi_f90 -lmpi_f77 -lmpi" "-lmpi_f77 -lmpi"
114
 
     do
115
 
        LIBS="$LIBS $lib"
116
 
        AC_LINK_IFELSE([],
117
 
            [ga_cv_f77_mpi_test_link="$lib"; break],
118
 
            [ga_cv_f77_mpi_test_link=no])
119
 
        LIBS="$ga_save_LIBS"
120
 
     done
121
 
     LIBS="$ga_save_LIBS"
122
 
     AC_MSG_RESULT([$ga_cv_f77_mpi_test_link])])
123
 
rm -f conftest.$ac_ext
124
 
LIBS="$ga_save_LIBS"
125
 
LDFLAGS="$ga_save_LDFLAGS"
126
 
FFLAGS="$ga_save_FFLAGS"
127
 
AC_LANG_POP([Fortran 77])
128
 
AS_CASE([$ga_cv_f77_mpi_test_link],
129
 
    [yes],  [],
130
 
    [no],   [AC_MSG_FAILURE([could not link simple Fortran MPI program])],
131
 
    [*],    [GA_MP_LIBS="$ga_cv_f77_mpi_test_link"],
132
 
    [])
133
 
])dnl