Changeset f2230e for tests/regression
- Timestamp:
- Feb 7, 2011, 10:15:38 AM (14 years ago)
- 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:
- d445e4
- Parents:
- 0a2b34
- git-author:
- Frederik Heber <heber@…> (02/02/11 14:21:29)
- git-committer:
- Frederik Heber <heber@…> (02/07/11 10:15:38)
- Location:
- tests/regression
- Files:
-
- 13 added
- 3 edited
- 8 moved
-
Makefile.am (modified) (3 diffs)
-
Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (moved) (moved from tests/regression/testsuite-specifics.at ) (1 diff)
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Parser/Mpqc/post/test.in (moved) (moved from tests/regression/Simple_configuration/2/post/test.in )
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Parser/Mpqc/pre/test.in (added)
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Parser/Mpqc/pre/test.xyz (moved) (moved from tests/regression/Simple_configuration/2/post/test.xyz )
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Parser/Mpqc/testsuite-parser-mpqc.at (added)
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Parser/Pcp/post/test.conf (moved) (moved from tests/regression/Simple_configuration/2/post/test.conf )
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Parser/Pcp/pre/test.conf (moved) (moved from tests/regression/Simple_configuration/2/pre/test.conf )
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Parser/Pcp/testsuite-parser-pcp.at (added)
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Parser/Pdb/post/test.pdb (moved) (moved from tests/regression/Simple_configuration/2/post/test.pdb )
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Parser/Pdb/pre/test.pdb (moved) (moved from tests/regression/Simple_configuration/2/pre/test.pdb )
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Parser/Pdb/testsuite-parser-pdb.at (added)
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Parser/Tremolo/post/argon.data (added)
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Parser/Tremolo/post/test.data (added)
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Parser/Tremolo/pre/argon.data (added)
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Parser/Tremolo/pre/test.data (added)
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Parser/Tremolo/pre/test.xyz (moved) (moved from tests/regression/Simple_configuration/2/pre/test.xyz )
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Parser/Tremolo/testsuite-parser-tremolo.at (added)
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Parser/Xyz/post/test.xyz (added)
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Parser/Xyz/pre/test.xyz (added)
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Parser/Xyz/testsuite-parser-xyz.at (added)
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Parser/testsuite-parser.at (added)
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testsuite-simple_configuration.at (modified) (1 diff)
-
testsuite.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Makefile.am
r0a2b34 rf2230e 12 12 Molecules \ 13 13 Options \ 14 Parser \ 14 15 RandomNumbers \ 15 16 Selection \ … … 59 60 $(srcdir)/testsuite-simple_configuration.at \ 60 61 $(srcdir)/Options/testsuite-options.at \ 62 $(srcdir)/Parser/testsuite-parser.at \ 63 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc.at \ 64 $(srcdir)/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at \ 65 $(srcdir)/Parser/Pcp/testsuite-parser-pcp.at \ 66 $(srcdir)/Parser/Pdb/testsuite-parser-pdb.at \ 67 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo.at \ 68 $(srcdir)/Parser/Xyz/testsuite-parser-xyz.at \ 61 69 $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \ 62 70 $(srcdir)/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at \ … … 76 84 $(srcdir)/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at \ 77 85 $(srcdir)/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at \ 78 $(srcdir)/testsuite-specifics.at \79 86 $(srcdir)/testsuite-tesselation.at 80 87 -
tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at
r0a2b34 rf2230e 1 AT_BANNER([MoleCuilder - Specifics]) 2 # 1. MPQC basis 3 AT_SETUP([ Specifics- MPQC basis])1 ### MPQC basis 2 3 AT_SETUP([Parser - MPQC basis]) 4 4 AT_KEYWORDS([options]) 5 5 AT_CHECK([pwd],[ignore],[ignore]) -
tests/regression/testsuite-simple_configuration.at
r0a2b34 rf2230e 8 8 ]]) 9 9 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore]) 10 AT_CLEANUP11 12 # 2. parsing and storing an xyz13 AT_SETUP([Simple configuration - loading conf file])14 AT_KEYWORDS([configuration])15 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf], 0, [ignore], [ignore])16 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])17 AT_CLEANUP18 AT_SETUP([Simple configuration - not implemented: loading mpqc file])19 AT_KEYWORDS([configuration])20 #AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])21 # not working with NDEBUG it's 139, without its 13222 AT_CLEANUP23 AT_SETUP([Simple configuration - storing mpqc from loaded xyz file])24 AT_KEYWORDS([configuration])25 AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])26 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])27 AT_CLEANUP28 AT_SETUP([Simple configuration - loading mpqc file])29 AT_KEYWORDS([configuration])30 #AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])31 # not working with NDEBUG it's 139, without its 13232 AT_CLEANUP33 AT_SETUP([Simple configuration - loading pdb file])34 AT_KEYWORDS([configuration])35 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb], 0, [ignore], [ignore])36 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])37 AT_CLEANUP38 AT_SETUP([Simple configuration - loading xyz file])39 AT_KEYWORDS([configuration])40 AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])41 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])42 AT_CLEANUP43 AT_SETUP([Simple configuration - saving conf file])44 AT_KEYWORDS([configuration])45 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf --output store.conf], 0, [ignore], [ignore])46 AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.conf], 0, [ignore], [ignore])47 AT_CLEANUP48 AT_SETUP([Simple configuration - saving mpqc (from parsed xyz) file])49 AT_KEYWORDS([configuration])50 AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.in], 0, [ignore], [ignore])51 AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.in], 0, [ignore], [ignore])52 AT_CLEANUP53 AT_SETUP([Simple configuration - saving pdb file])54 AT_KEYWORDS([configuration])55 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])56 AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.pdb], 0, [ignore], [ignore])57 AT_CLEANUP58 AT_SETUP([Simple configuration - saving xyz file])59 AT_KEYWORDS([configuration])60 AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])61 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.xyz], 0, [ignore], [ignore])62 10 AT_CLEANUP 63 11 -
tests/regression/testsuite.at
r0a2b34 rf2230e 18 18 m4_include(Options/testsuite-options.at) 19 19 20 m4_include( testsuite-specifics.at)20 m4_include(Parser/testsuite-parser.at) 21 21 22 22 m4_include(testsuite-simple_configuration.at)
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