Changeset 86fb69 for ThirdParty/mpqc_open

Timestamp:

Mar 2, 2017, 1:58:26 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, 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:

007aa9

Parents:

398fcd

git-author:

Frederik Heber <heber@…> (02/13/17 22:41:45)

git-committer:

Frederik Heber <heber@…> (03/02/17 13:58:26)

Message:

Added scripts to convert check0 to autotest files.

Location:

ThirdParty/mpqc_open/src/bin/mpqc/validate

Files:

• H2OINPUTS/testsuite-h2oinputs-h2o.at (modified) (1 diff)
• convertToAutotest.sh (added)

ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/testsuite-h2oinputs-h2o.at

@@ -18 +18 @@
 ### FILEPREFIX
 
-AT_SETUP([H2O inputs - FILEPREFIX])
+AT_SETUP([TESTSET - FILEPREFIX])
 AT_KEYWORDS([PATHNAME FILEPREFIX])
 
 # calculate
 AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/PATHNAME/FILEPREFIX.qci .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder_mpqc -f ${abs_top_srcdir}/src/bin/mpqc/validate/PATHNAME/FILEPREFIX.in -o FILEPREFIX.out], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/PATHNAME/FILEPREFIX.in > FILEPREFIX.out], 0, [ignore], [ignore])
 
 # compare