Changeset 16c6f7 for tests/regression

Timestamp:

Nov 4, 2016, 9:37:49 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

e47ac7

Parents:

6829d2

git-author:

Frederik Heber <heber@…> (10/20/16 14:27:51)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

• TESTS: added way how to create .dat files for all fitting regression tests.
• TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
• TESTFIX: needed to slightly modify fitted potential values and charges.

Location:

tests/regression

Files:

• Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) (view diffs)
• Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) (view diffs)
• Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) (view diffs)
• Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) (view diffs)
• Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) (view diffs)
• Potential/FitPartialCharges/post/water.particles (modified) (view diffs)
• Potential/FitPartialCharges/pre/homology_grid.dat (modified) (view diffs)
• Potential/FitPartialCharges/pre/measurement_function.py (added)
• Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) (view diffs)
• Potential/FitPotential/pre/angle_common.pdb (added)
• Potential/FitPotential/pre/angle_homology.dat (modified) (view diffs)
• Potential/FitPotential/pre/harmonic_homology.dat (deleted)
• Potential/FitPotential/pre/improper_common.pdb (added)
• Potential/FitPotential/pre/improper_homology.dat (modified) (view diffs)
• Potential/FitPotential/pre/length_common.pdb (added)
• Potential/FitPotential/pre/length_homology.dat (modified) (view diffs)
• Potential/FitPotential/pre/lj_common.pdb (added)
• Potential/FitPotential/pre/lj_homology.dat (modified) (view diffs)
• Potential/FitPotential/pre/measurement_function.py (added)
• Potential/FitPotential/pre/torsion_common.pdb (added)
• Potential/FitPotential/pre/torsion_homology.dat (modified) (view diffs)
• Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (view diffs)