### parsing mpqc

AT_SETUP([Parser - loading empty mpqc file])
AT_KEYWORDS([parser,mpqc,emptyfile])

file=empty.in
AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - loading mpqc file])
AT_KEYWORDS([parser,mpqc])

file=testCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])

file=testCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])

file=testMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])

file=testMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - loading mpqc file with Undo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([parser,mpqc])

file=emptyCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore])

file=emptyCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore])

file=emptyMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore])

file=emptyMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - loading mpqc file with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([parser,mpqc])

file=testCLHF.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])

file=testCLKS.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])

file=testMBPT2.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])

file=testMBPT2_R12.in
AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - storing mpqc from loaded xyz file])
AT_KEYWORDS([parser,mpqc,xyz])

AT_CHECK([../../molecuilder -i test.xyz  -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz], 0, [ignore], [ignore])
AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - saving mpqc (from parsed xyz) file])
AT_KEYWORDS([parser,mpqc,xyz])

AT_CHECK([../../molecuilder -i test.xyz  -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output store.in], 0, [ignore], [ignore])
AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])

AT_CLEANUP