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 17017b was a98afb, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Added regression test to Fragmentation/Automation whether mpqc jobs work.
- this test uses stand-in mpqc, as true program would require extra dependency.
|
-
Property mode
set to
100644
|
|
File size:
1.8 KB
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| Line | |
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| 1 | AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
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| 2 |
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| 3 | # fragment the molecule and check the number of configs
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| 4 | m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
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| 5 |
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| 6 | # check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
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| 7 | m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])
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| 8 |
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| 9 | # check whether server shutdown works
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| 10 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-server-shutdown.at])
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| 11 |
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| 12 | # check whether poolworker may succesfully enroll in pool
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| 13 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-enrollinpool.at])
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| 14 |
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| 15 | # check whether adding jobs works
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| 16 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-addingjobs.at])
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| 17 |
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| 18 | # check whether checking state works
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| 19 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-checkstate.at])
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| 20 |
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| 21 | # check whether getting results works
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| 22 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-getresults.at])
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| 23 |
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| 24 | # check whether Server/Client construct for automatized calculation is working
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| 25 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-server-worker.at])
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| 26 |
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| 27 | # check whether complete run works
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| 28 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-completerun.at])
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| 29 |
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| 30 | # check whether resubmitting of failed jobs works
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| 31 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-resubmitjobs.at])
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| 32 |
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| 33 | # check whether stand-in mpqc program works
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| 34 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-stand-in-mpqc.at])
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| 35 |
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| 36 | # check whether mpqc jobs work
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| 37 | m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at])
|
|---|
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