source: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    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/>.
#
### parsing mpqc

AT_SETUP([Parser - loading twice the same mpqc file])
AT_KEYWORDS([parser load mpqc select-molecule-by-order select-molecules-atoms translate-atoms])

srcfile=water.in
destfile=doublewater.in
AT_CHECK([../../molecuilder -i $destfile -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/$srcfile], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/$destfile], 0, [ignore], [ignore])

AT_CLEANUP