Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
|
Last change
on this file since 99b87a was e611dc, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: AT_KEYWORDS requires _space_-separated list of keywords.
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-
Property mode
set to
100644
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File size:
1.5 KB
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| Rev | Line | |
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| [08e6c8] | 1 | ### suspend in water with certain density
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| 2 |
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| 3 | AT_SETUP([Filling - suspend in water])
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| [23b0c2] | 4 | AT_XFAIL_IF([/bin/true])
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| [e611dc] | 5 | AT_KEYWORDS([filling suspend-in-water])
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| [23b0c2] | 6 |
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| 7 | file=test.conf
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| [7db9bd] | 8 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
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| [23b0c2] | 9 | AT_CHECK([chmod u+w $file], 0)
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| 10 | AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
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| [7db9bd] | 11 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
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| [23b0c2] | 12 |
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| [08e6c8] | 13 | AT_CLEANUP
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| [e69c87] | 14 |
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| 15 |
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| 16 | AT_SETUP([Filling - suspend in water with Undo])
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| 17 | AT_XFAIL_IF([/bin/true])
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| [e611dc] | 18 | AT_KEYWORDS([filling suspend-in-water undo])
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| [e69c87] | 19 |
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| 20 | file=test.conf
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| [7db9bd] | 21 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
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| [e69c87] | 22 | AT_CHECK([chmod u+w $file], 0)
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| 23 | AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3 --undo], 0, [stdout], [stderr])
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| [7db9bd] | 24 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
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| [e69c87] | 25 |
|
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| 26 | AT_CLEANUP
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| 27 |
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| 28 |
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| 29 | AT_SETUP([Filling - suspend in water with Redo])
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| 30 | AT_XFAIL_IF([/bin/true])
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| [e611dc] | 31 | AT_KEYWORDS([filling suspend-in-water redo])
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| [e69c87] | 32 |
|
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| 33 | file=test.conf
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| [7db9bd] | 34 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
|
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| [e69c87] | 35 | AT_CHECK([chmod u+w $file], 0)
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| 36 | AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3 --undo --redo], 0, [stdout], [stderr])
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| [7db9bd] | 37 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
|
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| [e69c87] | 38 |
|
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| 39 | AT_CLEANUP
|
|---|
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