# # MoleCuilder - creates and alters molecular systems # Copyright (C) 2008-2012 University of Bonn # # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # ### parsing psi3 AT_SETUP([Parser - loading psi3 file]) AT_KEYWORDS([parser load psi3]) file=testrhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testrohf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testuhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testtwocon.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CLEANUP AT_SETUP([Parser - loading psi3 file with Undo]) AT_KEYWORDS([parser load psi3 undo]) file=testrhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore]) file=testrohf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore]) file=testuhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore]) file=testtwocon.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore]) AT_CLEANUP AT_SETUP([Parser - loading psi3 file with Redo]) AT_KEYWORDS([parser load psi3 redo]) file=testrhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testrohf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testuhf.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) file=testtwocon.psi AT_CHECK([../../molecuilder -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo], 0, [ignore], [ignore]) AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore]) AT_CLEANUP