source: tests/regression/testsuite-simple_configuration.at@ d445e4

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 Candidate_v1.7.0 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 d445e4 was d445e4, checked in by Frederik Heber <heber@…>, 15 years ago

Changed regression testsuite structure of Atoms.

  • All atom-related stuff from Simple_configuration has been moved over to new subfolder Atoms.
  • Property mode set to 100644
File size: 1.8 KB
Line 
1AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
2# 1. create some simplest molecular geometry
3AT_SETUP([Simple configuration - xyz file generation])
4AT_KEYWORDS([configuration])
5AT_DATA([test.xyz], [[1
6 # test configuration, created by molecuilder test suite
7H 10. 10. 10.
8]])
9AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
10AT_CLEANUP
11
12# 6. test some more configuration that all desire parameters and count how many complain
13AT_SETUP([Simple configuration - invalid commands on empty configs])
14AT_KEYWORDS([configuration])
15AT_CHECK([../../molecuilder -i empty.conf -t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
16AT_CLEANUP
17
18# 7. test some more configuration that all need parameters and count how many complain
19AT_SETUP([Simple configuration - invalid commands on present configs])
20AT_KEYWORDS([configuration])
21AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0)
22AT_CHECK([../../molecuilder -i test.conf -t], 134, [ignore], [stderr])
23AT_CHECK([../../molecuilder -i test.conf -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
24AT_CHECK([../../molecuilder -i test.conf -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
25AT_CHECK([../../molecuilder -i test.conf -E -c -b -a -U -T -u], 134, [ignore], [stderr])
26AT_CHECK([../../molecuilder -i test.conf -c -b -a -U -T -u], 134, [ignore], [stderr])
27AT_CHECK([../../molecuilder -i test.conf -b -a -U -T -u], 134, [ignore], [stderr])
28AT_CHECK([../../molecuilder -i test.conf -a -U -T -u], 134, [ignore], [stderr])
29AT_CHECK([../../molecuilder -i test.conf -U -T -u], 134, [ignore], [stderr])
30AT_CHECK([../../molecuilder -i test.conf -T -u], 134, [ignore], [stderr])
31AT_CHECK([../../molecuilder -i test.conf -u], 134, [ignore], [stderr])
32AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.