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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4 | # Copyright (C) 2013 Frederik Heber
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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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19 | ### parsing mpqc
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20 |
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21 | AT_SETUP([Parser - loading mpqc file])
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22 | AT_KEYWORDS([parser load mpqc])
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23 |
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24 | file=testCLHF.in
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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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27 |
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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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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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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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37 | file=testCLKS.in
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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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40 |
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41 | file=testMBPT2.in
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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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44 |
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45 | file=testMBPT2_R12.in
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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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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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53 | AT_KEYWORDS([parser load mpqc undo])
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54 |
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55 | file=emptyCLHF.in
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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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57 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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58 |
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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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62 | file=emptyCLKS.in
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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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64 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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65 |
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66 | file=emptyMBPT2.in
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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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68 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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69 |
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70 | file=emptyMBPT2_R12.in
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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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72 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
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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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78 | AT_KEYWORDS([parser load mpqc redo])
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79 |
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80 | file=testCLHF.in
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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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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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86 | AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
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87 |
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88 | file=testCLKS.in
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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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91 |
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92 | file=testMBPT2.in
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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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95 |
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96 | file=testMBPT2_R12.in
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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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99 |
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100 | AT_CLEANUP
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