source: tests/regression/Parser/testsuite-parser.at@ c4f43e

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 c4f43e was 531f27, checked in by Frederik Heber <heber@…>, 14 years ago

Added SaveSelectedAtomsAsExtTypesAction that creates a tremolo-specific .exttypes file.

  • the functionality is implemented in TremoloParser.
  • it is required to perform a save on the atoms before such that ids are correct.
  • the actions tells whether ids are valid or not.
  • also added regression test Parser/Tremolo-Exttypes.
  • Property mode set to 100644
File size: 3.1 KB
RevLine 
[f2230e]1AT_BANNER([MoleCuilder - Parser])
2
3
4# parsing mpqc
[520f93]5m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
6m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
[c0e28c]7m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
[520f93]8m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
[f2230e]9
[41d023]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-basis.at])
13m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
14m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
15
[f2230e]16# parsing pcp
[520f93]17m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
18m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
[c0e28c]19m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
[e69c87]20m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
[520f93]21m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
[f2230e]22
23# parsing pdb
[520f93]24m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
25m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
[c0e28c]26m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
[e69c87]27m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
[520f93]28m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
[e69c87]29m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
[5fa2ba]30
[41d023]31# set psi3 wavefunction
[13510b]32m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
[41d023]33m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
34
[473237]35# bugfix checks
[8990879]36m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
[473237]37m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
[5fa2ba]38m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
[f2230e]39
[c0e28c]40# parsing psi3
[752bb4]41m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
42m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
[c0e28c]43m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
[752bb4]44m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
45
[f2230e]46# parsing tremolo
[520f93]47m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
48m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
[c0e28c]49m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
[520f93]50m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
[f2230e]51
[4217e7]52# parsing tremolo with .potentials
53m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
[520f93]54m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
55m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
[4217e7]56
[81c980b]57# setting tremolo's atomdata line
58m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
59
[531f27]60# writing and exttypes file
61m4_include([Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at])
62
[f2230e]63# parsing xyz
[520f93]64m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
65m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
[c0e28c]66m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
[259887]67m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
[e69c87]68m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
[520f93]69m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
[f2230e]70
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