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
| Line | |
|---|
| 1 | AT_BANNER([MoleCuilder - standard options])
|
|---|
| 2 |
|
|---|
| 3 | # verbosity
|
|---|
| 4 | m4_include([Options/Verbosity/testsuite-options-verbosity.at])
|
|---|
| 5 |
|
|---|
| 6 | # warranty screen
|
|---|
| 7 | m4_include([Options/Warranty/testsuite-options-warranty.at])
|
|---|
| 8 |
|
|---|
| 9 | # help screen
|
|---|
| 10 | m4_include([Options/Help/testsuite-options-help.at])
|
|---|
| 11 |
|
|---|
| 12 | # element database
|
|---|
| 13 | m4_include([Options/ElementsDb/testsuite-options-no-elements-db.at])
|
|---|
| 14 | m4_include([Options/ElementsDb/testsuite-options-elements-db.at])
|
|---|
| 15 |
|
|---|
| 16 | # bond length database
|
|---|
| 17 | m4_include([Options/BondLengthTable/testsuite-options-bond-length-table.at])
|
|---|
| 18 |
|
|---|
| 19 | # fast trajectory parsing
|
|---|
| 20 | m4_include([Options/FastParsing/testsuite-options-fast-parsing.at])
|
|---|
| 21 |
|
|---|
| 22 | # molecule default name
|
|---|
| 23 | m4_include([Options/SetDefaultName/testsuite-options-set-default-name.at])
|
|---|
| 24 |
|
|---|
| 25 | # world time
|
|---|
| 26 | m4_include([Options/SetWorldTime/testsuite-options-set-world-time.at])
|
|---|
| 27 |
|
|---|
| 28 | # test that all desire parameters and count how many complain
|
|---|
| 29 | m4_include([Options/Empty/testsuite-options-empty-configs.at])
|
|---|
| 30 |
|
|---|
| 31 | # test that all need parameters and count how many complain
|
|---|
| 32 | m4_include([Options/InvalidCommands/testsuite-options-invalid-commands.at])
|
|---|
| 33 |
|
|---|
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