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

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#    Copyright (C) 2013 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/>.
#
### 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=testCLHF_n.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])

AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in], 5, [ignore], [ignore])

AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in], 0, [ignore], [stderr])
AT_CHECK([grep "n index is not simply" stderr], 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])

AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.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=testCLHF_n.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.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