source: tests/Calculations/testsuite-calculations-mpqc.at@ 67645e

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2014 Frederik Heber
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
AT_SETUP([Checking for present and working mpqc])
AT_KEYWORDS([Calculations mpqc])
AT_TESTED([mpqc])
AT_SKIP_IF([test x"`which mpqc`" = "x"])

file=input.in
AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
AT_CHECK(
        [grep -E 'Value of the MolecularEnergy:' output.out | tr -d \  | awk -F":" 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs($2 - -74.9598807973) > 1e-5) exit(1)}'], 
        0, 
        ignore, 
        ignore)
AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)

AT_CLEANUP