source: tests/Fragmentations/Analyzing/heptan/pre@ b9c69d

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
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BondFragment21 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment20 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment19 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment18 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment17 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment16 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment15 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment14 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment13 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment12 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment11 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment10 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment09 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment08 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment07 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment06 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment05 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment04 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment03 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment02 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment01 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragment00 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.speed 1.2 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order4.forces.all 2.4 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order4.energy.all 40 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order3.forces.all 2.4 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order3.energy.all 40 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order2.forces.all 2.4 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order2.energy.all 40 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order1.forces.all 2.4 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.Order1.energy.all 40 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.forces.all 1.9 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.forcefragment.all 2.4 KB ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.energyfragment.all 40 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
pcp.energy.all 41 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragmentKeySets.dat 150 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
BondFragmentForces-Factors.dat 520 bytes ​ 878044   13 years FrederikHeber Added (simple) regression tests for joiner and analyzer for heptan. - …
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