source: tests/regression/Options/Session/post/complextest.py@ db1048

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since db1048 was db1048, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

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.
  • Property mode set to 100644
File size: 644 bytes
Line 
1import pyMoleCuilder
2# ========================== Stored Session BEGIN ==========================
3pyMoleCuilder.CommandVerbose("2")
4pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
5pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
6pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
7pyMoleCuilder.AtomAdd("1", "1,1,1")
8pyMoleCuilder.SelectionAtomById("0 0")
9pyMoleCuilder.GraphSubgraphDissection()
10pyMoleCuilder.SelectionMoleculeOfAtom()
11pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
12pyMoleCuilder.CommandVersion()
13# =========================== Stored Session END ===========================
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