| 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 : |
baaden |
121 |
AM_PATH_PYTHON([2])
|
| 12 : |
|
|
|
| 13 : |
|
|
AC_MSG_CHECKING(for numpy python module)
|
| 14 : |
|
|
$PYTHON -c "import numpy;" 2>/dev/null
|
| 15 : |
|
|
if test $? == 0; then
|
| 16 : |
|
|
AC_MSG_RESULT([found])
|
| 17 : |
|
|
else
|
| 18 : |
|
|
AC_MSG_ERROR([not found numpy])
|
| 19 : |
|
|
fi
|
| 20 : |
|
|
|
| 21 : |
|
|
AC_MSG_CHECKING(for scipy python module)
|
| 22 : |
|
|
$PYTHON -c "import scipy;" 2>/dev/null
|
| 23 : |
|
|
if test $? == 0; then
|
| 24 : |
|
|
AC_MSG_RESULT([found])
|
| 25 : |
|
|
else
|
| 26 : |
tsscds |
122 |
AC_MSG_ERROR([not found scipy])
|
| 27 : |
baaden |
121 |
fi
|
| 28 : |
|
|
|
| 29 : |
tsscds |
7 |
AC_CHECK_PROG(PARALLELS_CHECK,parallel,yes)
|
| 30 : |
|
|
if test x"$PARALLELS_CHECK" != x"yes" ; then
|
| 31 : |
|
|
AC_MSG_ERROR([Please install GNU Parallel package before proceeding.])
|
| 32 : |
|
|
fi
|
| 33 : |
|
|
|
| 34 : |
tsscds |
92 |
AC_CHECK_PROG(SQLITE_CHECK,sqlite3,yes)
|
| 35 : |
|
|
if test x"$SQLITE_CHECK" != x"yes" ; then
|
| 36 : |
|
|
AC_MSG_ERROR([Please install sqlite3 package before proceeding.])
|
| 37 : |
|
|
fi
|
| 38 : |
|
|
|
| 39 : |
baaden |
45 |
AC_PATH_PROG(svnversioncommand, svnversion)
|
| 40 : |
baaden |
98 |
if test "X$svnversioncommand" = "X" || test "`$svnversioncommand -n '.'`" = "Unversioned directory" || test "`$svnversioncommand -n '.'`" = "exported";
|
| 41 : |
baaden |
54 |
then
|
| 42 : |
|
|
AC_DEFINE_UNQUOTED(TSSCDS_BUILD, ["`cat share/tsscds_build`"], [repository svn version])
|
| 43 : |
baaden |
45 |
else
|
| 44 : |
|
|
AC_DEFINE_UNQUOTED(TSSCDS_BUILD, ["`svnversion -n`"], [repository svn version])
|
| 45 : |
baaden |
54 |
`svnversion -n > share/tsscds_build`
|
| 46 : |
baaden |
45 |
fi
|
| 47 : |
tsscds |
7 |
|
| 48 : |
baaden |
4 |
AC_CONFIG_FILES([Makefile])
|
| 49 : |
|
|
AC_OUTPUT([ src/Makefile \
|
| 50 : |
|
|
src/HL/Makefile\
|
| 51 : |
|
|
scripts/Makefile\
|
| 52 : |
|
|
scripts/CATscripts/Makefile\
|
| 53 : |
|
|
scripts/HLscripts/Makefile\
|
| 54 : |
|
|
scripts/MOPAC_DEV/Makefile\
|
| 55 : |
|
|
docs/Makefile\
|
| 56 : |
|
|
modules/Makefile\
|
| 57 : |
tsscds |
6 |
examples/Makefile \
|
| 58 : |
|
|
share/Makefile \
|
| 59 : |
|
|
share/CAT/Makefile])
|
| 60 : |
baaden |
3 |
|
| 61 : |
tsscds |
8 |
AC_MSG_NOTICE([
|
| 62 : |
|
|
|
| 63 : |
tsscds |
76 |
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
|
| 64 : |
tsscds |
77 |
1) "Environment Modules" must be installed in this machine.
|
| 65 : |
|
|
Then, you may add the following to your .bash_profile:
|
| 66 : |
tsscds |
29 |
|
| 67 : |
tsscds |
77 |
module use $prefix/modules
|
| 68 : |
tsscds |
29 |
|
| 69 : |
tsscds |
77 |
2) "Gaussian09" must be installed in this machine.
|
| 70 : |
|
|
It must be invoked as:
|
| 71 : |
tsscds |
76 |
|
| 72 : |
|
|
g09<input>output
|
| 73 : |
|
|
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
|
| 74 : |
tsscds |
8 |
|
| 75 : |
|
|
])
|
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