source: tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
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### 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_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/pre/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