Changeset 5ab796 for tests

Timestamp:

Nov 7, 2011, 6:33:50 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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

Children:

e85bf2

Parents:

f894fe

git-author:

Frederik Heber <heber@…> (11/03/11 16:09:37)

git-committer:

Frederik Heber <heber@…> (11/07/11 18:33:50)

Message:

Added regression test on whether all options in the python module are known with a default value.

• i.e. options.dat is complete and contains a value for each required option in Python/AllActions test.
• added a few missing options to options.dat (thx test).

Location:

tests/regression

Files:

• Makefile.am (modified) (1 diff)
• Python/AllActions/moltest_check.py (added)
• Python/AllActions/options.dat (modified) (6 diffs)
• Python/AllActions/testsuite-python-options_dat.at (added)
• Python/testsuite-python.at (modified) (1 diff)

tests/regression/Makefile.am

@@ -129 +129 @@
         $(srcdir)/Python/testsuite-python.at \
         $(srcdir)/Python/AllActions/testsuite-python-allactions.at \
+        $(srcdir)/Python/AllActions/testsuite-python-options_dat.at \
         $(srcdir)/Python/BoxMaker/testsuite-python-boxmaker.at \
         $(srcdir)/Python/CommandHelp/testsuite-python-commandhelp.at \

tests/regression/Python/AllActions/options.dat

@@ -41 +41 @@
 convex-file     "convexfile"
 copy-molecule   "0"
+create-micelle  "200"
 default-molname "molname"
 deltat  "0.01"
 depth-first-search      "2."
+dipole-angular-correlation      "H2O"
 distance        "1.55"
 distances       "3.1 3.1 3.1"
@@ -54 +56 @@
 domain-position "10. 10. 10."
 DoRotate        "0"
+DoSaturate      "0"
 element-db      "./"
 elements        "1"
@@ -91 +94 @@
 output  "store.xyz"
 output  "test.in"
+output-types    "xyz"
+output-types    "xyz mpqc"
 parse-tremolo-potentials        "argon.potentials"
 parse-tremolo-potentials        "tensid.potentials"
+parser-parameters       "mpqc"
+parser-parameters       "psi3"
 periodic        "0"
 position        "0 0 0"
@@ -103 +110 @@
 position        "7.283585982 3.275186040 3.535886037"
 position        "9.78 2.64 2.64"
+radius  "20."
 random-atom-displacement        "0."
 random-molecule-displacement    "0."
@@ -143 +151 @@
 select-molecules-by-formula     "H2O"
 select-molecules-by-name        "water"
-set-mpqc-parameters     "basis = 4-31G"
-set-mpqc-parameters     "basis = 4-31G;maxiter=499;theory=CLKS;"
-set-mpqc-parameters     "maxiter = 499"
-set-mpqc-parameters     "theory=CLKS"
+set-parser-parameters   "basis = 4-31G"
+set-parser-parameters   "basis = 4-31G;maxiter=499;theory=CLKS;"
+set-parser-parameters   "maxiter = 499"
+set-parser-parameters   "theory=CLKS"
+set-parser-parameters   "wfn=scf"
+set-parser-parameters   "ref=uhf"
 set-output      "tremolo"
 set-random-number-distribution  "uniform_int"
@@ -156 +166 @@
 start-step      "0"
 suspend-in-water        "1.0"
+time-step-zero  "0"
 translate-atoms "1. 0. 0."
 unselect-atom-by-element        "1"

tests/regression/Python/testsuite-python.at

@@ -6 +6 @@
 # CommandHelp
 m4_include([Python/CommandHelp/testsuite-python-commandhelp.at])
+
+# options.dat complete
+m4_include([Python/AllActions/testsuite-python-options_dat.at])
 
 # AllActions