Changeset 47b463 for ThirdParty/mpqc_open/src/lib/chemistry

Timestamp:

Mar 2, 2017, 12:28:37 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:

4f20e7

Parents:

c2debc

git-author:

Frederik Heber <heber@…> (02/13/17 10:21:26)

git-committer:

Frederik Heber <heber@…> (03/02/17 12:28:37)

Message:

Added all crashing tests to XFAIL.

• note that they also crash in the original distribution.
• consolidated into NONFUNCTIONING_TESTS and XFAIL_TESTS.

Location:

ThirdParty/mpqc_open/src/lib/chemistry

Files:

• molecule/Makefile.am (modified) (1 diff)
• qc/basis/Makefile.am (modified) (1 diff)
• qc/dft/Makefile.am (modified) (1 diff)
• qc/mbpt/Makefile.am (modified) (1 diff)
• qc/psi/Makefile.am (modified) (1 diff)
• qc/wfn/Makefile.am (modified) (1 diff)
• solvent/Makefile.am (modified) (1 diff)

ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am

@@ -86 +86 @@
         symmetrize
 
-TESTS += $(MOLECULETESTS)
+# ?moltest crashes with mpi (also in original implementation)
+NONFUNCTIONING_TESTS +=
+
+# symmetrize needs arguments
+XFAIL_TESTS += \
+        symmetrize
+
+TESTS += \
+        moltest \
+        symmetrize
 check_PROGRAMS += $(MOLECULETESTS)
 noinst_PROGRAMS += $(MOLECULETESTS)

ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am

@@ -95 +95 @@
         btest
 
+# ? btest crashes with mpi (also in original implementation)
+
 TESTS += $(BASISTESTS)
 check_PROGRAMS += $(BASISTESTS)

ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am

@@ -64 +64 @@
         lebedev
 
+# ?dfttest crashes with mpi (also in original implementation)
+
 TESTS += $(DFTTESTS)
 check_PROGRAMS += $(DFTTESTS)

ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am

@@ -70 +70 @@
         mbpttest
 
+# ?mbpttest crashes with mpi (also in original implementation)
+
 TESTS += $(MBPTTESTS)
 check_PROGRAMS += $(MBPTTESTS)

ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am

@@ -56 +56 @@
         psitest
 
+# psitest crashes due to missing psi installation (also in original implementation)
+XFAIL_TESTS += \
+        psitest
+
 TESTS += $(PSITESTS)
 check_PROGRAMS += $(PSITESTS)

ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am

@@ -66 +66 @@
         wfntest
 
+# ? wfntest crashes with mpi (also in original implementation)
+
 TESTS += $(WFNTESTS)
 check_PROGRAMS += $(WFNTESTS)

ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am

@@ -50 +50 @@
         bemtest
 
+# bemtest crashes (also in original implementation)
+XFAIL_TESTS += \
+        bemtest
+
 TESTS += $(SOLVENTTESTS)
 check_PROGRAMS += $(SOLVENTTESTS)