| [6253ed] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| [5aaa43] | 4 | # Copyright (C) 2013 Frederik Heber
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| [6253ed] | 5 | #
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| 6 | # This program is free software: you can redistribute it and/or modify
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| 7 | # it under the terms of the GNU General Public License as published by
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| 8 | # the Free Software Foundation, either version 3 of the License, or
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| 9 | # (at your option) any later version.
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| 10 | #
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| 11 | # This program is distributed in the hope that it will be useful,
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| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 14 | # GNU General Public License for more details.
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| 15 | #
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| 16 | # You should have received a copy of the GNU General Public License
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| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 18 | #
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| [f2230e] | 19 | ### parsing mpqc
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| 20 |
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| 21 | AT_SETUP([Parser - loading mpqc file])
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| [e611dc] | 22 | AT_KEYWORDS([parser load mpqc])
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| [23b0c2] | 23 |
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| 24 | file=testCLHF.in
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| [7db9bd] | 25 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
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| 26 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
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| [23b0c2] | 27 |
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| [30f2815] | 28 | file=testCLHF_n.in
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| 29 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in], 0, [ignore], [ignore])
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| 30 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
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| 31 |
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| [7e1a88] | 32 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in], 5, [ignore], [ignore])
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| [30f2815] | 33 |
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| 34 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in], 0, [ignore], [stderr])
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| 35 | AT_CHECK([grep "n index is not simply" stderr], 0, [ignore], [ignore])
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| 36 |
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| [23b0c2] | 37 | file=testCLKS.in
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| [7db9bd] | 38 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
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| 39 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
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| [23b0c2] | 40 |
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| 41 | file=testMBPT2.in
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| [7db9bd] | 42 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
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| 43 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
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| [23b0c2] | 44 |
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| 45 | file=testMBPT2_R12.in
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| [7db9bd] | 46 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
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| 47 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
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| [e69c87] | 48 |
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| 49 | AT_CLEANUP
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| 50 |
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| 51 |
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| 52 | AT_SETUP([Parser - loading mpqc file with Undo])
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| [e611dc] | 53 | AT_KEYWORDS([parser load mpqc undo])
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| [e69c87] | 54 |
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| 55 | file=emptyCLHF.in
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| [7db9bd] | 56 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
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| [aa8cc2] | 57 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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| [e69c87] | 58 |
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| [30f2815] | 59 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo], 0, [ignore], [ignore])
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| 60 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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| 61 |
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| [e69c87] | 62 | file=emptyCLKS.in
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| [7db9bd] | 63 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
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| [aa8cc2] | 64 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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| [e69c87] | 65 |
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| 66 | file=emptyMBPT2.in
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| [7db9bd] | 67 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
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| [aa8cc2] | 68 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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| [e69c87] | 69 |
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| 70 | file=emptyMBPT2_R12.in
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| [7db9bd] | 71 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
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| [aa8cc2] | 72 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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| [e69c87] | 73 |
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| 74 | AT_CLEANUP
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| 75 |
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| 76 |
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| 77 | AT_SETUP([Parser - loading mpqc file with Redo])
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| [e611dc] | 78 | AT_KEYWORDS([parser load mpqc redo])
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| [e69c87] | 79 |
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| 80 | file=testCLHF.in
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| [7db9bd] | 81 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
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| [30f2815] | 82 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
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| 83 |
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| 84 | file=testCLHF_n.in
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| 85 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo --redo], 0, [ignore], [ignore])
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| [7db9bd] | 86 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
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| [e69c87] | 87 |
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| 88 | file=testCLKS.in
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| [7db9bd] | 89 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
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| 90 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
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| [e69c87] | 91 |
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| 92 | file=testMBPT2.in
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| [7db9bd] | 93 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
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| 94 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
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| [e69c87] | 95 |
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| 96 | file=testMBPT2_R12.in
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| [7db9bd] | 97 | AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
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| 98 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
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| [23b0c2] | 99 |
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| [f2230e] | 100 | AT_CLEANUP
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