#
#    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,
#    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/>.
#
#
#    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,
#    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/>.
#
### PSI3 basis

AT_SETUP([Parser - PSI3 - set wavefunction])
AT_KEYWORDS([options psi3 set-psi3-parameters wavefunction])

AT_CHECK([../../molecuilder -i test.psi -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Psi3/pre/test.xyz -v 1 --set-parser-parameters "psi3" --parser-parameters "wfn=mp2"], 0, [stdout], [ignore])
AT_CHECK([grep "wfn.*mp2" test.psi], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - PSI3 - set wavefunction with Undo])
AT_KEYWORDS([options psi3 set-psi3-parameters wavefunction undo])

AT_CHECK([../../molecuilder -i test.psi -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Psi3/pre/test.xyz -v 1 --set-parser-parameters "psi3" --parser-parameters "wfn=mp2" --undo], 0, [stdout], [ignore])
AT_CHECK([grep "wfn.*scf" test.psi], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Parser - PSI3 - set wavefunction with Redo])
AT_KEYWORDS([options psi3 set-psi3-parameters theory redo])

AT_CHECK([../../molecuilder -i test.psi -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Psi3/pre/test.xyz -v 1 --set-parser-parameters "psi3" --parser-parameters "wfn=mp2" --undo --redo], 0, [stdout], [ignore])
AT_CHECK([grep "wfn.*mp2" test.psi], 0, [ignore], [ignore])

AT_CLEANUP