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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_f77_opt.m4
1
 
# GA_F77_OPT()
2
 
# ------------
3
 
# Determine TARGET-/compiler-specific FFLAGS for optimization.
4
 
AC_DEFUN([GA_F77_OPT], [
5
 
AC_REQUIRE([GA_TARGET64])
6
 
AC_REQUIRE([GA_ENABLE_OPT])
7
 
AC_ARG_VAR([GA_FOPT], [GA Fortran 77 optimization flags])
8
 
AC_CACHE_CHECK([for specific Fortran optimizations], [ga_cv_f77_opt], [
9
 
AS_IF([test "x$GA_FOPT" != x], [ga_cv_f77_opt="$GA_FOPT"], [ga_cv_f77_opt=])
10
 
AS_IF([test "x$ga_cv_f77_opt" = x && test "x$enable_opt" = xyes], [
11
 
AS_CASE([$ga_cv_target:$ga_cv_f77_compiler_vendor:$host_cpu],
12
 
[BGL:*:*],                  [ga_cv_f77_opt="-O0"],
13
 
[BGP:ibm:*],                [ga_cv_f77_opt="-O3 -qstrict -qarch=450 -qtune=450"],
14
 
[BGP:gnu:*],                [ga_cv_f77_opt="-O2"],
15
 
[CATAMOUNT:*:*],            [ga_cv_f77_opt="-O3"],
16
 
[CRAY_XT:*:*],              [ga_cv_f77_opt=],
17
 
[CYGWIN:*:*],               [ga_cv_f77_opt=],
18
 
[FUJITSU_VPP64:*:*],        [ga_cv_f77_opt="-Sw"],
19
 
[FUJITSU_VPP:*:*],          [ga_cv_f77_opt="-Sw -KA32"],
20
 
[HPUX64:*:*],               [ga_cv_f77_opt="-O1"],    
21
 
[HPUX64:*:ia64],            [ga_cv_f77_opt="-O1"],    
22
 
[HPUX:*:*],                 [ga_cv_f77_opt="-O1"],
23
 
[IBM64:*:*],                [ga_cv_f77_opt="-qarch=auto"],
24
 
[IBM:*:*],                  [ga_cv_f77_opt="-qarch=auto"],
25
 
[LAPI64:*:*],               [ga_cv_f77_opt="-qarch=auto"],
26
 
[LAPI:*:*],                 [ga_cv_f77_opt="-qarch=auto"],
27
 
[LINUX64:*:alpha],          [ga_cv_f77_opt="-align_dcommons -fpe3 -check nooverflow -assume accuracy_sensitive -check nopower -check nounderflow"],
28
 
[LINUX64:fujitsu:ia64],     [ga_cv_f77_opt="-Kfast -X9 -Am -fw"],
29
 
[LINUX64:fujitsu:x86_64],   [ga_cv_f77_opt="-Kfast -X9 -Am -fw"],
30
 
[LINUX64:gnu:x86_64],       [ga_cv_f77_opt="-O"],
31
 
[LINUX64:ibm:x86_64],       [ga_cv_f77_opt=],
32
 
[LINUX64:intel:ia64],       [ga_cv_f77_opt="-cm -w90 -w95 -align"],
33
 
[LINUX64:intel:powerpc64],  [ga_cv_f77_opt=],
34
 
[LINUX64:intel:ppc64],      [ga_cv_f77_opt=],
35
 
[LINUX64:intel:x86_64],     [ga_cv_f77_opt="-O3 -w -cm -xW -tpp7"],
36
 
[LINUX64:portland:x86_64],  [ga_cv_f77_opt="-Mdalign"],
37
 
[LINUX:fujitsu:*],          [ga_cv_f77_opt="-Kfast -X9 -Am -fw"],
38
 
[LINUX:gnu:786],            [ga_cv_f77_opt="-O2 -funroll-loops -malign-double"],
39
 
[LINUX:gnu:*],              [ga_cv_f77_opt="-O2 -funroll-loops"],
40
 
[LINUX:gnu:x86],            [ga_cv_f77_opt="-O2 -funroll-loops -malign-double"],
41
 
[LINUX:ibm:*],              [ga_cv_f77_opt="-q32"],
42
 
[LINUX:intel:*],            [ga_cv_f77_opt="-O3 -prefetch -w -cm"],
43
 
[LINUX:portland:*],         [ga_cv_f77_opt="-Mdalign -Minform,warn -Mnolist -Minfo=loop -Munixlogical"],
44
 
[MACX64:ibm:*],             [ga_cv_f77_opt=],
45
 
[MACX64:intel:*],           [ga_cv_f77_opt="-O3 -prefetch -w -cm"],
46
 
[MACX:gnu:*],               [ga_cv_f77_opt="-O3 -funroll-loops"],
47
 
[MACX:intel:*],             [ga_cv_f77_opt="-O3 -prefetch -w -cm"],
48
 
[NEC64:*:*],                [ga_cv_f77_opt="-Cvsafe -size_t64"],
49
 
[NEC:*:*],                  [ga_cv_f77_opt="-Cvsafe"],
50
 
[SOLARIS64:fujitsu:*],      [ga_cv_f77_opt="-fw -Kfast -KV9FMADD"],
51
 
[SOLARIS64:gnu:*],          [ga_cv_f77_opt="-xs -dalign -xarch=v9"],
52
 
[SOLARIS64:gnu:i386],       [ga_cv_f77_opt="-xs -dalign -xarch=amd64"],
53
 
[SOLARIS:fujitsu:*],        [ga_cv_f77_opt="-fw -Kfast -KV8PFMADD"],
54
 
[SOLARIS:gnu:*],            [ga_cv_f77_opt="-xs -dalign"],
55
 
[SOLARIS:gnu:i386],         [ga_cv_f77_opt="-xs -dalign -xarch=sse2"],
56
 
                            [ga_cv_f77_opt=])
57
 
])])
58
 
AC_SUBST([GA_FOPT], [$ga_cv_f77_opt])
59
 
])dnl