source: tests/regression/Parser/testsuite-parser.at@ ca331c

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 ca331c was ca331c, checked in by Frederik Heber <heber@…>, 13 years ago

Added Undo/Redo capability to SetTremoloAtomdataAction.
  • Property mode set to 100644
File size: 3.4 KB
Line 
1AT_BANNER([MoleCuilder - Parser])
2
3
4# parsing mpqc
5m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
6m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
7m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
8m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
9
10# set mpqc basis, theory and maxiter
11m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
12m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at])
13m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
14m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
15m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
16
17# parsing pcp
18m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
19m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
20m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
21m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
22m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
23
24# parsing pdb
25m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
26m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
27m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
28m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
29m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
30m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
31
32# set psi3 wavefunction
33m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
34m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
35
36# bugfix checks
37m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
38m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
39m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
40
41# parsing psi3
42m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
43m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
44m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
45m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
46
47# parsing tremolo
48m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
49m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
50m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
51m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
52m4_include([Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at])
53
54# parsing tremolo with .potentials
55m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
56m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
57m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
58
59# setting tremolo's atomdata line
60m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
61m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at])
62
63# writing and exttypes file
64m4_include([Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at])
65
66# parsing xyz
67m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
68m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
69m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
70m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
71m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
72m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
73
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