#
# 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 .
#
#
# 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 .
#
### MPQC basis
AT_SETUP([Parser - MPQC - check in file])
AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS"], 0, [stdout], [ignore])
AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
AT_CLEANUP
AT_SETUP([Parser - MPQC - check in file with Undo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo], 0, [stdout], [ignore])
AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
AT_CLEANUP
AT_SETUP([Parser - MPQC - check in file with Redo])
AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
AT_CLEANUP