Changeset 23b0c2 for tests/regression/Parser

Timestamp:

Apr 27, 2011, 8:59:00 AM (15 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, Candidate_v1.7.0, 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:

caeeb8

Parents:

61749d1

Message:

Restructured test*.at files: 3-step-rule.

• three-step rule: setup, test, cleanup is now each separated by empty line.
• test file name is (most of the time) placed into variable $file.

Location:

tests/regression/Parser

Files:

• Mpqc/testsuite-parser-mpqc.at (modified) (1 diff)
• Pcp/testsuite-parser-pcp.at (modified) (1 diff)
• Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) (1 diff)
• Tremolo/testsuite-parser-tremolo.at (modified) (1 diff)
• Xyz/testsuite-parser-xyz.at (modified) (1 diff)

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

@@ -3 +3 @@
 AT_SETUP([Parser - loading empty mpqc file])
 AT_KEYWORDS([parser,mpqc,emptyfile])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i empty.in -o mpqc], 0, [ignore], [ignore])
+
+file=empty.in
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - loading mpqc file])
 AT_KEYWORDS([parser,mpqc])
-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])
+
+file=testCLHF.in
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
+
+file=testCLKS.in
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
+
+file=testMBPT2.in
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
+
+file=testMBPT2_R12.in
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - storing mpqc from loaded xyz file])
 AT_KEYWORDS([parser,mpqc,xyz])
+
 AT_CHECK([../../molecuilder -i test.xyz  -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - saving mpqc (from parsed xyz) file])
 AT_KEYWORDS([parser,mpqc,xyz])
+
 AT_CHECK([../../molecuilder -i test.xyz  -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output store.in], 0, [ignore], [ignore])
 AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
+
 AT_CLEANUP

tests/regression/Parser/Pcp/testsuite-parser-pcp.at

@@ -3 +3 @@
 AT_SETUP([Parser - loading empty conf file])
 AT_KEYWORDS([parser,pcp,emptyfile])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/empty.conf .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i empty.conf -o pcp], 0, [ignore], [ignore])
+
+file=empty.conf
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -o pcp], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - loading conf file])
 AT_KEYWORDS([parser,pcp])
+
 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore])
 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/$file], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - saving conf file])
 AT_KEYWORDS([parser,pcp])
+
 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --output store.conf], 0, [ignore], [ignore])
 AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - loading with multiple time steps])
 AT_KEYWORDS([parser,pcp])
+
 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore])
 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/$file], 0, [ignore], [ignore])
+
 AT_CLEANUP

tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at

@@ -3 +3 @@
 AT_SETUP([Parser - parse potentials file])
 AT_KEYWORDS([parser,tremolo,potentials])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials], 0, [stdout], [ignore])
+
+file=argon.potentials
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials $file], 0, [stdout], [ignore])
 AT_CHECK([grep "Added Type Argon as reference to element Ar" stdout], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - load tremolo file with potentials])
 AT_KEYWORDS([parser,tremolo,load,potentials])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.* .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i argon.data], 0, [stdout], [ignore])
+
+file=argon.data
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore])
 AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])
-AT_CHECK([file=argon.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/$file], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])
 AT_KEYWORDS([parser,tremolo,save,potentials])
+
 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/$file], 0, [ignore], [ignore])
+
 AT_CLEANUP

tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at

@@ -3 +3 @@
 AT_SETUP([Parser - loading empty tremolo file])
 AT_KEYWORDS([parser,tremolo,emptyfile])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/empty.data .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i empty.data -o tremolo], 0, [ignore], [ignore])
+
+file=empty.data
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - loading tremolo file])
 AT_KEYWORDS([parser,tremolo])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i argon.data -o tremolo], 0, [ignore], [ignore])
-AT_CHECK([file=argon.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/$file], 0, [ignore], [ignore])
+
+file=argon.data
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
 AT_CLEANUP
+
 
 AT_SETUP([Parser - saving tremolo file])
 AT_KEYWORDS([parser,tremolo])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.data .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i test.data -o tremolo --output store.data], 0, [ignore], [ignore])
+
+file=test.data
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.data $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o tremolo --output store.data], 0, [ignore], [ignore])
 AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Parser - storing tremolo from loaded xyz file])
 AT_KEYWORDS([parser,tremolo,xyz])
+
 AT_CHECK([../../molecuilder -i test.xyz  -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore])
 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/$file], 0, [ignore], [ignore])
+
 AT_CLEANUP

tests/regression/Parser/Xyz/testsuite-parser-xyz.at

@@ -3 +3 @@
 AT_SETUP([Parser - loading empty xyz file])
 AT_KEYWORDS([parser,xyz,emptyfile])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/empty.xyz .], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i empty.xyz -o xyz], 0, [ignore], [ignore])
+
+file=empty.xyz
+AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -o xyz], 0, [ignore], [ignore])
 AT_CLEANUP
 
 AT_SETUP([Parser - loading xyz file])
 AT_KEYWORDS([parser,xyz])
-AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/$file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i testmulti.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/$file], 0, [ignore], [ignore])
+
+file=test.xyz
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
+
+AT_SETUP([Parser - loading xyz file with multiple time steps])
+AT_KEYWORDS([parser,xyz])
+
+file=testmulti.xyz
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
 
 AT_SETUP([Parser - saving xyz file])
 AT_KEYWORDS([parser,xyz])
+
 AT_CHECK([../../molecuilder -i test.xyz  -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])
 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+
 AT_CLEANUP