| [f2230e] | 1 | ### parsing mpqc
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| 2 |
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| [7a1dd0] | 3 | AT_SETUP([Parser - loading empty mpqc file])
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| 4 | AT_KEYWORDS([parser,mpqc,emptyfile])
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| 5 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in .], 0, [ignore], [ignore])
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| 6 | AT_CHECK([../../molecuilder -i empty.in -o mpqc], 0, [ignore], [ignore])
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| 7 | AT_CLEANUP
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| 8 |
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| [f2230e] | 9 | AT_SETUP([Parser - loading mpqc file])
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| 10 | AT_KEYWORDS([parser,mpqc])
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| [4cbca0] | 11 | AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in] -o mpqc, 0, [ignore], [ignore])
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| 12 | AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
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| 13 | AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in] -o mpqc, 0, [ignore], [ignore])
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| 14 | AT_CHECK([file=testCLKS.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
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| 15 | AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in] -o mpqc, 0, [ignore], [ignore])
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| 16 | AT_CHECK([file=testMBPT2.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
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| 17 | AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in] -o mpqc, 0, [ignore], [ignore])
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| 18 | AT_CHECK([file=testMBPT2_R12.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
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| [f2230e] | 19 | AT_CLEANUP
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| 20 |
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| 21 | AT_SETUP([Parser - storing mpqc from loaded xyz file])
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| 22 | AT_KEYWORDS([parser,mpqc,xyz])
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| 23 | AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz], 0, [ignore], [ignore])
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| 24 | AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
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| 25 | AT_CLEANUP
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| 26 |
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| 27 | AT_SETUP([Parser - saving mpqc (from parsed xyz) file])
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| 28 | AT_KEYWORDS([parser,mpqc,xyz])
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| 29 | AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output store.in], 0, [ignore], [ignore])
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| 30 | AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
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| 31 | AT_CLEANUP
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