| 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 wavefunction])
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| 21 | AT_KEYWORDS([options psi3 set-psi3-parameters wavefunction])
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| 22 |
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| 23 | AT_CHECK([../../molecuilder --dry-run -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" --no-dry-run --store-session session-parser-set-parameters-psi3-wavefunction.py --session-type python], 0, [stdout], [ignore])
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| 24 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-psi3-wavefunction.py >session-parser-set-parameters-psi3-wavefunction_new.py], 0, [ignore], [ignore])
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| 25 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-psi3-wavefunction_new.py], 0, [stdout], [ignore])
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| 26 | AT_CHECK([grep "wfn.*mp2" test.psi], 0, [ignore], [ignore])
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| 27 |
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| 28 | AT_CLEANUP
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| 29 |
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| 30 |
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| 31 | AT_SETUP([Parser - PSI3 - set wavefunction with Undo])
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| 32 | AT_KEYWORDS([options psi3 set-psi3-parameters wavefunction undo])
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| 33 |
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| 34 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-parser-set-parameters-psi3-wavefunction.py --session-type python], 0, [stdout], [ignore])
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| 35 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-psi3-wavefunction.py >session-parser-set-parameters-psi3-wavefunction_new.py], 0, [ignore], [ignore])
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| 36 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-psi3-wavefunction_new.py], 0, [stdout], [ignore])
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| 37 | AT_CHECK([grep "wfn.*scf" test.psi], 0, [ignore], [ignore])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 |
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| 42 | AT_SETUP([Parser - PSI3 - set wavefunction with Redo])
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| 43 | AT_KEYWORDS([options psi3 set-psi3-parameters theory redo])
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| 44 |
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| 45 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-parser-set-parameters-psi3-wavefunction.py --session-type python], 0, [stdout], [ignore])
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| 46 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-psi3-wavefunction.py >session-parser-set-parameters-psi3-wavefunction_new.py], 0, [ignore], [ignore])
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| 47 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-psi3-wavefunction_new.py], 0, [stdout], [ignore])
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| 48 | AT_CHECK([grep "wfn.*mp2" test.psi], 0, [ignore], [ignore])
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| 49 |
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| 50 | AT_CLEANUP
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| 51 |
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