1 : |
tsscds |
30 |
AC_INIT([tsscds], [1.1], [emilio.nunez@usc.es],[tsscds-SOURCE])
|
2 : |
baaden |
3 |
AM_INIT_AUTOMAKE
|
3 : |
|
|
AC_CONFIG_SRCDIR([src/bbfs.f90])
|
4 : |
baaden |
14 |
AC_PREFIX_DEFAULT([$HOME/AC_PACKAGE_NAME-AC_PACKAGE_VERSION])
|
5 : |
baaden |
3 |
AC_PROG_AWK
|
6 : |
|
|
AC_PROG_LN_S
|
7 : |
baaden |
4 |
AC_PROG_CC
|
8 : |
|
|
AC_PROG_FC([gfortran])
|
9 : |
|
|
AC_PROG_F77([gfortran])
|
10 : |
tsscds |
7 |
|
11 : |
|
|
AC_CHECK_PROG(PARALLELS_CHECK,parallel,yes)
|
12 : |
|
|
if test x"$PARALLELS_CHECK" != x"yes" ; then
|
13 : |
|
|
AC_MSG_ERROR([Please install GNU Parallel package before proceeding.])
|
14 : |
|
|
fi
|
15 : |
|
|
|
16 : |
|
|
#AC_CHECK_PROG(MODULES_CHECK,modulecmd,yes)
|
17 : |
|
|
#if test x"$MODULES_CHECK" != x"yes" ; then
|
18 : |
|
|
# AC_MSG_ERROR([Please install environment modules package before proceeding.])
|
19 : |
|
|
#fi
|
20 : |
baaden |
45 |
AC_PATH_PROG(svnversioncommand, svnversion)
|
21 : |
baaden |
54 |
if test "X$svnversioncommand" = "X" || test "`$svnversioncommand -n '.'`" = "Unversioned directory";
|
22 : |
|
|
then
|
23 : |
|
|
AC_DEFINE_UNQUOTED(TSSCDS_BUILD, ["`cat share/tsscds_build`"], [repository svn version])
|
24 : |
baaden |
45 |
else
|
25 : |
|
|
AC_DEFINE_UNQUOTED(TSSCDS_BUILD, ["`svnversion -n`"], [repository svn version])
|
26 : |
baaden |
54 |
`svnversion -n > share/tsscds_build`
|
27 : |
baaden |
45 |
fi
|
28 : |
tsscds |
7 |
|
29 : |
baaden |
4 |
AC_CONFIG_FILES([Makefile])
|
30 : |
|
|
AC_OUTPUT([ src/Makefile \
|
31 : |
|
|
src/HL/Makefile\
|
32 : |
|
|
scripts/Makefile\
|
33 : |
|
|
scripts/CATscripts/Makefile\
|
34 : |
|
|
scripts/HLscripts/Makefile\
|
35 : |
|
|
scripts/MOPAC_DEV/Makefile\
|
36 : |
|
|
docs/Makefile\
|
37 : |
|
|
modules/Makefile\
|
38 : |
tsscds |
6 |
examples/Makefile \
|
39 : |
|
|
share/Makefile \
|
40 : |
|
|
share/CAT/Makefile])
|
41 : |
baaden |
3 |
|
42 : |
tsscds |
8 |
AC_MSG_NOTICE([
|
43 : |
|
|
|
44 : |
tsscds |
76 |
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
|
45 : |
tsscds |
77 |
1) "Environment Modules" must be installed in this machine.
|
46 : |
|
|
Then, you may add the following to your .bash_profile:
|
47 : |
tsscds |
29 |
|
48 : |
tsscds |
77 |
module use $prefix/modules
|
49 : |
tsscds |
29 |
|
50 : |
tsscds |
77 |
2) "Gaussian09" must be installed in this machine.
|
51 : |
|
|
It must be invoked as:
|
52 : |
tsscds |
76 |
|
53 : |
|
|
g09<input>output
|
54 : |
|
|
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
|
55 : |
tsscds |
8 |
|
56 : |
|
|
])
|