Changeset 51662a


Ignore:
Timestamp:
Mar 2, 2017, 12:26:24 PM (8 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, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, 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_levmar, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
83fa5c
Parents:
b0af1d
git-author:
Frederik Heber <heber@…> (12/09/16 22:15:00)
git-committer:
Frederik Heber <heber@…> (03/02/17 12:26:24)
Message:

Added Example with partial charge fitting to water molecule.

Location:
tests/Examples
Files:
4 added
2 edited

Legend:

Unmodified
Added
Removed

  • tests/Examples/Makefile.am

    rb0af1d r51662a  
    1111TESTSCRIPTS += \
    1212        $(srcdir)/testsuite-examples.at \
     13        $(srcdir)/PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at \
    1314        $(srcdir)/Simple/testsuite-examples-simple-h2o.at
    1415

  • tests/Examples/testsuite-examples.at

    rb0af1d r51662a  
    2020# simple test with h2o
    2121m4_include([Simple/testsuite-examples-simple-h2o.at])
     22
     23# testing partial charges fitting
     24m4_include([PartialChargeFitting/testsuite-examples-partialchargefitting-h2o.at])
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