source: tests/regression/Parser/testsuite-parser.at@ 47812b

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 47812b was 81c980b, checked in by Frederik Heber <heber@…>, 14 years ago

Added new action to set the ATOMDATA in tremolo's .data output file.

  • new action is set-tremolo-atomdata in ParserAction.
  • added regression test.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1AT_BANNER([MoleCuilder - Parser])
2
3# set MPQC basis, theory and maxiter
4m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at])
5m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at])
6m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at])
7m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at])
8
9# parsing mpqc
10m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
11m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
12m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
13
14# parsing pcp
15m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
16m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
17m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
18m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
19
20# parsing pdb
21m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
22m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
23m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
24m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
25m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
26# bugfix checks
27m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
28m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
29
30# parsing tremolo
31m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
32m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
33m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
34
35# parsing tremolo with .potentials
36m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
37m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
38m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
39
40# setting tremolo's atomdata line
41m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
42
43# parsing xyz
44m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
45m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
46m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
47m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
48
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