Changeset 4cbca0 for tests

Timestamp:

Feb 7, 2011, 10:45:43 AM (14 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:

1a6bda, 311da7b

Parents:

963321a

git-author:

Frederik Heber <heber@…> (02/04/11 14:03:06)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:45:43)

Message:

Implemented full MpqcParser::load().

• regression tests for four theories: CLHF, CLKS, MBPT2, MBPT2_R12.
• extended regression test on set-mpqc-parameters by checking changed value against a written file.

Location:

tests/regression/Parser

Files:

• Mpqc-SetParameters/post/testCLHF.in (added)
• Mpqc-SetParameters/pre/testCLHF.in (added)
• Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) (3 diffs)
• Mpqc/post/testCLHF.in (added)
• Mpqc/post/testCLKS.in (added)
• Mpqc/post/testMBPT2.in (moved) (moved from tests/regression/Parser/Mpqc/pre/test.in ) (3 diffs)
• Mpqc/post/testMBPT2_R12.in (added)
• Mpqc/pre/testCLHF.in (added)
• Mpqc/pre/testCLKS.in (added)
• Mpqc/pre/testMBPT2.in (added)
• Mpqc/pre/testMBPT2_R12.in (added)
• Mpqc/testsuite-parser-mpqc.at (modified) (1 diff)

tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at

@@ -4 +4 @@
 AT_KEYWORDS([options])
 AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
 AT_CLEANUP
@@ -11 +11 @@
 AT_KEYWORDS([options])
 AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
 AT_CLEANUP
@@ -18 +18 @@
 AT_KEYWORDS([options])
 AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
 AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
 AT_CLEANUP
+
+AT_SETUP([Parser - MPQC - check in file])
+AT_KEYWORDS([options])
+AT_CHECK([pwd],[ignore],[ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+

tests/regression/Parser/Mpqc/post/testMBPT2.in

@@ -1 @@
-% Created by MoleCuilder
 mpqc: (
         savestate = no
@@ -6 +5 @@
                 basis = $:basis
                 molecule = $:molecule
+                memory = 16000000
                 reference<CLHF>: (
                         maxiter = 1000
                         basis = $:basis
                         molecule = $:molecule
+                        memory = 16000000
                 )
         )
@@ -16 +17 @@
         unit = angstrom
         { atoms geometry } = {
-                H [ 0   0       0 ]
+                O [ -0.505735   0       0 ]
+                H [ 0.252867    0       0.504284 ]
+                H [ 0.252867    0       -0.504284 ]
         }
 )

tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at

@@ -3 +3 @@
 AT_SETUP([Parser - loading mpqc file])
 AT_KEYWORDS([parser,mpqc])
-AT_XFAIL_IF([/bin/true])
-AT_CHECK([../../molecuilder -i test.in  -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.in], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([file=testCLKS.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([file=testMBPT2.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([file=testMBPT2_R12.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP