source: tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at@ 0f3042

Last change on this file since 0f3042 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: 2.3 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#
[963321a]18### MPQC basis
19
[e69c87]20AT_SETUP([Parser - MPQC - check in file])
[e611dc]21AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
[963321a]22
[770ec6]23AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS"], 0, [stdout], [ignore])
[41d023]24AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
[e69c87]25
[963321a]26AT_CLEANUP
27
[e69c87]28
29AT_SETUP([Parser - MPQC - check in file with Undo])
30AT_XFAIL_IF([/bin/true])
[e611dc]31AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
[e69c87]32
[770ec6]33AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo], 0, [stdout], [ignore])
[41d023]34AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
[e69c87]35
[963321a]36AT_CLEANUP
[4cbca0]37
[e69c87]38
39AT_SETUP([Parser - MPQC - check in file with Redo])
[e611dc]40AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
[e69c87]41
[770ec6]42AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" "maxiter=499" "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
[41d023]43AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
[4cbca0]44
[e69c87]45AT_CLEANUP
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