Candidate_v1.7.0
stable
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Last change
on this file since ad0929 was db1048, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Moved toPythonString() from Action::outputAsPython() to Parameter::getAsStringUnvalidated().
- This will allow to have a special "getAsStringUnvalidated" for outputAsPython
for type Vector in Parameter/Value, while all other types retain the same
outout.
- TESTFIX: Regression tests Options/Session used different Vector spellings in
pre and post complextest.py. Set to XFAIL for the moment all those using
Python.
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-
Property mode
set to
100644
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File size:
644 bytes
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.CommandVerbose("2")
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| 4 | pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
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| 5 | pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
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| 6 | pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
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| 7 | pyMoleCuilder.AtomAdd("1", "1,1,1")
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| 8 | pyMoleCuilder.SelectionAtomById("0 0")
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| 9 | pyMoleCuilder.GraphSubgraphDissection()
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| 10 | pyMoleCuilder.SelectionMoleculeOfAtom()
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| 11 | pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
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| 12 | pyMoleCuilder.CommandVersion()
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| 13 | # =========================== Stored Session END ===========================
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