#
# 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 .
#
### parsing mpqc
AT_SETUP([Parser - loading mpqc file])
AT_KEYWORDS([parser load mpqc])
file=testCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
file=testCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
file=testMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
file=testMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
AT_CLEANUP
AT_SETUP([Parser - loading mpqc file with Undo])
AT_KEYWORDS([parser load mpqc undo])
file=emptyCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
file=emptyCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
file=emptyMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
file=emptyMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
AT_CLEANUP
AT_SETUP([Parser - loading mpqc file with Redo])
AT_KEYWORDS([parser load mpqc redo])
file=testCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
file=testCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
file=testMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
file=testMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
AT_CLEANUP