Ignore:
Timestamp:
Dec 26, 2025, 9:40:14 PM (3 days ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
4538c0
Parents:
2e7888
git-author:
Frederik Heber <frederik.heber@…> (12/19/25 23:51:12)
git-committer:
Frederik Heber <frederik.heber@…> (12/26/25 21:40:14)
Message:

TESTFIX: Fragmentation tests lacked load bondtable.

Location:
tests/Fragmentations/Fragmenting/glucose
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 1 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 1 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 2 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 2 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 3 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 3 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 4 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 4 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 5 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 5 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])

  • tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at

    r2e7888 r47ebb2  
    3131AT_CHECK([chmod u+w $file], 0)
    3232
    33 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 6 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 6 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    3434AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    3535AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])
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