Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was d2be22, checked in by Frederik Heber <frederik.heber@…>, 3 weeks ago |
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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.
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-
Property mode
set to
100644
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File size:
510 bytes
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| 1 | ../../molecuilder \
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| 2 | --verbose 2 --set-output "mpqc" "tremolo" --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "p=1;" --change-box "20,0,20,0,0,20" --add-atom 1 --domain-position "1,1,1" --select-atom-by-id 0 0 --bond-table BONDTABLE --subgraph-dissection --select-atoms-molecules --fill-regular-grid --mesh-size 3 3 3 --mesh-offset "0.5,0.5,0.5" --min-distance 1 --tesselation-radius 0 --random-atom-displacement 0 --random-molecule-displacement 0 --DoRotate 0 --version
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