Ignore:
Timestamp:
Dec 19, 2025, 11:29:38 PM (2 weeks ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
25aa214
Parents:
29ba9a
git-author:
Frederik Heber <frederik.heber@…> (11/16/25 11:12:52)
git-committer:
Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)
Message:

Actions relying on BondGraph fail if not bond table is loaded.

  • this is to ensure to not stumble over missing optimal bond lengths from the table, like with StretchBondAction.
  • TESTFIX: All regression tests that use these actions need to load the bond-table now.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at

    r29ba9a rd2be22  
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    2525AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
     26AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    2727AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    2828file=water-bounced.xyz
    2929AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    3030AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    31 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
     31AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    3232AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    3333file=water-wrapped.xyz
    3434AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    3535AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    36 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
     36AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    3737AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    3838
    … …  
    4545AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    4646AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    47 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
     47AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    4848AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    4949file=water-bounced.xyz
    5050AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    5151AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    52 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
     52AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    5353AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    5454file=water-wrapped.xyz
    5555AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    5656AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    57 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
     57AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    5858AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
    5959
    … …  
    6666AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    6767AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    68 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
     68AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    6969AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    7070file=water-bounced.xyz
    7171AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    7272AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    73 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
     73AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    7474AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    7575file=water-wrapped.xyz
    7676AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    7777AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    78 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
     78AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I], 0, [stdout], [stderr])
    7979AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
    8080
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