source: src/Parser/unittests@ e3c4c5

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
Name Size Rev Age Author Last Change
../
Makefile.am 2.9 KB ​ 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
ParserMpqcUnitTest.cpp 12.5 KB ​ e3c4c5   9 years FrederikHeber MpqcParser additionally allows to save optimization jobs. - this is …
ParserMpqcUnitTest.hpp 901 bytes ​ ee50c1   13 years FrederikHeber Complete rewrite of MpqcParser_Parameters to incorporate new …
ParserPcpUnitTest.cpp 6.9 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserPcpUnitTest.hpp 633 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
ParserPdbUnitTest.cpp 5.3 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserPdbUnitTest.hpp 703 bytes ​ 105b72   12 years FrederikHeber FIX: PdbParser skipped when coordinate exceeded 9999.999. - the …
ParserPsi3UnitTest.cpp 15.4 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserPsi3UnitTest.hpp 964 bytes ​ 154a45   13 years FrederikHeber ParserPsi3UnitTest::ParameterCloneTest() is working.
ParserTremolo_ElementKeysUnitTest.cpp 2.4 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ParserTremolo_ElementKeysUnitTest.hpp 754 bytes ​ d9005c1   13 years FrederikHeber Extracted TremoloParser::knownTypes into distinct class ElementKeys, …
ParserTremoloUnitTest.cpp 8.4 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserTremoloUnitTest.hpp 1.3 KB ​ ca331c   13 years FrederikHeber Added Undo/Redo capability to SetTremoloAtomdataAction. - …
ParserXmlUnitTest.cpp 4.1 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserXmlUnitTest.hpp 632 bytes ​ d2596b   13 years FrederikHeber Added XmlParser for parsing configurations for ScaFaCoS generic test …
ParserXyzUnitTest.cpp 5.8 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
ParserXyzUnitTest.hpp 763 bytes ​ 765f16   13 years FrederikHeber Huge Refactoring of FormatParserStorage and all FormatParser's. …
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