source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/testsuite-methodsinputs-qmmm1.at@ fd0b4a

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2017 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/>.
#
### qmmm1

AT_SETUP([methods - qmmm1])
AT_KEYWORDS([METHODSINPUTS qmmm1])

# calculate
AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.qci .], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder_mpqc -f ${abs_top_srcdir}/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.in -o qmmm1.out], 0, [ignore], [ignore])

# compare
CHECKOUT="${PERL} -I${abs_top_srcdir}/lib/perl ${abs_top_srcdir}/src/bin/mpqc/validate/checkout.pl"
AT_CHECK([${CHECKOUT} -d . ${abs_top_srcdir}/src/bin/mpqc/validate/METHODSINPUTS/], 0, [ignore], [ignore])


AT_CLEANUP