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  • tests/regression/testsuite-molecules.at

    rcabb46 rc42e60  
    4545AT_KEYWORDS([Molecules])
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0)
    47 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecules-atoms 0 -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
     47AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
    4848AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    4949AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0)
    50 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecules-atoms 0 -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
    5151AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    5252AT_CLEANUP
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