Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
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Last change
on this file since c52abd was cd91bd, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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TESTFIX: Changes to test scripts because now keyword arguments are used in store-session.
- TESTS: Removed XFAIL from failing tests again.
- FIX: Removed doubled disclaimer in python tests.
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-
Property mode
set to
100644
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File size:
903 bytes
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| 1 | import pyMoleCuilder
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| 2 | # ========================== Stored Session BEGIN ==========================
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| 3 | pyMoleCuilder.CommandVerbose(verbose="2")
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| 4 | pyMoleCuilder.ParserSetOutputFormats(set_output="mpqc tremolo")
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| 5 | pyMoleCuilder.CommandSetRandomNumbersDistribution(set_random_number_distribution="uniform_int", random_number_distribution_parameters="p=1;")
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| 6 | pyMoleCuilder.WorldChangeBox(change_box="20,0,0,20,0,20")
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| 7 | pyMoleCuilder.AtomAdd(add_atom="1", domain_position="1,1,1")
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| 8 | pyMoleCuilder.SelectionAtomById(select_atom_by_id="0 0")
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| 9 | pyMoleCuilder.GraphSubgraphDissection()
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| 10 | pyMoleCuilder.SelectionMoleculeOfAtom()
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| 11 | pyMoleCuilder.FillRegularGrid(mesh_size="3 3 3", mesh_offset=".5,.5,.5", min_distance="1", tesselation_radius="0", random_atom_displacement="0", random_molecule_displacement="0", DoRotate="0")
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| 12 | pyMoleCuilder.CommandVersion()
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| 13 | # =========================== Stored Session END ===========================
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