source: tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at@ 67645e

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Last change on this file since 67645e was 0d97b4, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[6253ed]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#
[752bb4]18### parsing psi3
19
20AT_SETUP([Parser - loading psi3 file])
21AT_KEYWORDS([parser load psi3])
22
23file=testrhf.psi
24AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
25AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
26
27file=testrohf.psi
28AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
29AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
30
31file=testuhf.psi
32AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
33AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
34
35file=testtwocon.psi
36AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
37AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
38
39AT_CLEANUP
40
41
42AT_SETUP([Parser - loading psi3 file with Undo])
43AT_KEYWORDS([parser load psi3 undo])
44
45file=testrhf.psi
46AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore])
47AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
48
49file=testrohf.psi
50AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore])
51AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
52
53file=testuhf.psi
54AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore])
55AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
56
57file=testtwocon.psi
58AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore])
59AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
60
61AT_CLEANUP
62
63
64AT_SETUP([Parser - loading psi3 file with Redo])
65AT_KEYWORDS([parser load psi3 redo])
66
67file=testrhf.psi
68AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore])
69AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
70
71file=testrohf.psi
72AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore])
73AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
74
75file=testuhf.psi
76AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore])
77AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
78
79file=testtwocon.psi
80AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore])
81AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
82
83AT_CLEANUP
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