#
#    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,
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#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
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#    You should have received a copy of the GNU General Public License
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#
### MPQC basis

AT_SETUP([Parser - MPQC - set theory])
AT_KEYWORDS([options mpqc set-mpqc-parameters theory])

AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS"], 0, [stdout], [ignore])
AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - MPQC - set theory with Undo])
AT_KEYWORDS([options mpqc set-mpqc-parameters theory undo])

AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS" --undo], 0, [stdout], [ignore])
AT_CHECK([fgrep "reference<CLHF>" test.in], 0, [ignore], [ignore])
AT_CHECK([fgrep "mole<MBPT2>" test.in], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - MPQC - set theory with Redo])
AT_KEYWORDS([options mpqc set-mpqc-parameters theory redo])

AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])

AT_CLEANUP