source: tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at

Candidate_v1.6.1
Last change on this file was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.

  • Property mode set to 100644
File size: 2.0 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### PSI3 basis
19
20AT_SETUP([Parser - PSI3 - set reference])
21AT_KEYWORDS([options psi3 set-psi3-parameters reference])
22
23AT_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])
24AT_CHECK([grep "reference.*uhf" test.psi], 0, [ignore], [ignore])
25
26AT_CLEANUP
27
28
29AT_SETUP([Parser - PSI3 - set reference with Undo])
30AT_KEYWORDS([options psi3 set-psi3-parameters reference undo])
31
32AT_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])
33AT_CHECK([grep "reference.*rhf" test.psi], 0, [ignore], [ignore])
34
35AT_CLEANUP
36
37
38AT_SETUP([Parser - PSI3 - set reference with Redo])
39AT_KEYWORDS([options psi3 set-psi3-parameters theory redo])
40
41AT_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])
42AT_CHECK([grep "reference.*uhf" test.psi], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
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