### MPQC basis

AT_SETUP([Parser - MPQC - set basis])
AT_KEYWORDS([options])
AT_CHECK([pwd],[ignore],[ignore])
AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Parser - MPQC - set maxiter])
AT_KEYWORDS([options])
AT_CHECK([pwd],[ignore],[ignore])
AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Parser - MPQC - set theory])
AT_KEYWORDS([options])
AT_CHECK([pwd],[ignore],[ignore])
AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
AT_CLEANUP

AT_SETUP([Parser - MPQC - check in file])
AT_KEYWORDS([options])
AT_CHECK([pwd],[ignore],[ignore])
AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/$file], 0, [ignore], [ignore])
AT_CLEANUP