source: tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load.at@ 72b467

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Last change on this file since 72b467 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 7.8 KB
Line 
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### parsing psi3
19
20AT_SETUP([Parser - loading psi3 file])
21AT_KEYWORDS([parser load psi3])
22
23file=testrhf.psi
24AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
25AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
26AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
27AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
28
29file=testrohf.psi
30AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
31AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
32AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
33AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
34
35file=testuhf.psi
36AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
37AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
39AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
40
41file=testtwocon.psi
42AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
43AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
45AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
46
47AT_CLEANUP
48
49
50AT_SETUP([Parser - loading psi3 file with Undo])
51AT_KEYWORDS([parser load psi3 undo])
52
53file=testrhf.psi
54AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
55AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
56AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
57AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
58
59file=testrohf.psi
60AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
61AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
62AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
63AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
64
65file=testuhf.psi
66AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
67AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
68AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
69AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
70
71file=testtwocon.psi
72AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
73AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
74AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
75AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
76
77AT_CLEANUP
78
79
80AT_SETUP([Parser - loading psi3 file with Redo])
81AT_KEYWORDS([parser load psi3 redo])
82
83file=testrhf.psi
84AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
85AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
86AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
87AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
88
89file=testrohf.psi
90AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
91AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
92AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
93AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
94
95file=testuhf.psi
96AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
97AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
98AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
99AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
100
101file=testtwocon.psi
102AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
103AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
104AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
105AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
106
107AT_CLEANUP
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