1 | #
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2 | # MoleCuilder - creates and alters molecular systems
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3 | # Copyright (C) 2008-2012 University of Bonn
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4 | #
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5 | # This program is free software: you can redistribute it and/or modify
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6 | # it under the terms of the GNU General Public License as published by
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7 | # the Free Software Foundation, either version 3 of the License, or
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8 | # (at your option) any later version.
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9 | #
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10 | # This program is distributed in the hope that it will be useful,
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11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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13 | # GNU General Public License for more details.
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14 | #
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15 | # You should have received a copy of the GNU General Public License
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16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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17 | #
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18 | ### PSI3 basis
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19 |
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20 | AT_SETUP([Parser - PSI3 - set reference])
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21 | AT_KEYWORDS([options psi3 set-psi3-parameters reference])
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22 |
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23 | 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 "reference=uhf"], 0, [stdout], [ignore])
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24 | AT_CHECK([grep "reference.*uhf" test.psi], 0, [ignore], [ignore])
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25 |
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26 | AT_CLEANUP
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27 |
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28 |
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29 | AT_SETUP([Parser - PSI3 - set reference with Undo])
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30 | AT_KEYWORDS([options psi3 set-psi3-parameters reference undo])
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31 |
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32 | 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 "reference=uhf" --undo], 0, [stdout], [ignore])
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33 | AT_CHECK([grep "reference.*rhf" test.psi], 0, [ignore], [ignore])
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34 |
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35 | AT_CLEANUP
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36 |
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37 |
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38 | AT_SETUP([Parser - PSI3 - set reference with Redo])
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39 | AT_KEYWORDS([options psi3 set-psi3-parameters theory redo])
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40 |
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41 | 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 "reference=uhf" --undo --redo], 0, [stdout], [ignore])
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42 | AT_CHECK([grep "reference.*uhf" test.psi], 0, [ignore], [ignore])
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43 |
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44 | AT_CLEANUP
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45 |
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