source: tests/Calculations@ bdd5a8

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
../
atlocal.in 34 bytes ​ abfc95   10 years FrederikHeber Added test for mpqc and fragmentation calculations in target …
Makefile.am 2.4 KB ​ abfc95   10 years FrederikHeber Added test for mpqc and fragmentation calculations in target …
molecuilder.in 514 bytes ​ abfc95   10 years FrederikHeber Added test for mpqc and fragmentation calculations in target …
testsuite-calculations-1_2-dimethoxyethane.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-1_2-dimethylbenzene.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-2-methylcyclohexanone.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-anthracene.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-benzene.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-cholesterol.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-coronene.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-cycloheptane.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-dimethyl_bromomalonate.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-glucose.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-heptan.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-isoleucine.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-mpqc.at 1.3 KB ​ abfc95   10 years FrederikHeber Added test for mpqc and fragmentation calculations in target …
testsuite-calculations-N_N-dimethylacetamide.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-naphthalene.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-neohexane.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-phenanthrene.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-proline.at 1.6 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-putrescine.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite-calculations-tartaric_acid.at 1.7 KB ​ 3834b6   10 years FrederikHeber TESTFIX: extracheck threshold is _relative_ 1e-5.
testsuite.at 2.3 KB ​ abfc95   10 years FrederikHeber Added test for mpqc and fragmentation calculations in target …
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