Changeset 520f93 for tests/regression
- Timestamp:
- Sep 21, 2011, 8:40:54 PM (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:
- 93eb00
- Parents:
- e69c87
- git-author:
- Frederik Heber <heber@…> (04/27/11 16:08:44)
- git-committer:
- Frederik Heber <heber@…> (09/21/11 20:40:54)
- Location:
- tests/regression
- Files:
-
- 13 added
- 1 deleted
- 3 edited
- 4 moved
-
Makefile.am (modified) (1 diff)
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Parser/Mpqc/testsuite-parser-mpqc-empty.at (added)
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Parser/Mpqc/testsuite-parser-mpqc-load.at (moved) (moved from tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at ) (2 diffs)
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Parser/Mpqc/testsuite-parser-mpqc-save.at (added)
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Parser/Pcp/testsuite-parser-pcp-empty.at (added)
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Parser/Pcp/testsuite-parser-pcp-load.at (moved) (moved from tests/regression/Parser/Pcp/testsuite-parser-pcp.at ) (3 diffs)
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Parser/Pcp/testsuite-parser-pcp-save.at (added)
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Parser/Pdb/testsuite-parser-pdb-empty.at (added)
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Parser/Pdb/testsuite-parser-pdb-load.at (moved) (moved from tests/regression/Parser/Pdb/testsuite-parser-pdb.at ) (2 diffs)
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Parser/Pdb/testsuite-parser-pdb-save.at (added)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) (1 diff)
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Parser/Tremolo/testsuite-parser-tremolo-empty.at (added)
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Parser/Tremolo/testsuite-parser-tremolo-load.at (added)
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Parser/Tremolo/testsuite-parser-tremolo-save.at (added)
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Parser/Tremolo/testsuite-parser-tremolo.at (deleted)
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Parser/Xyz/testsuite-parser-xyz-empty.at (added)
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Parser/Xyz/testsuite-parser-xyz-load.at (moved) (moved from tests/regression/Parser/Xyz/testsuite-parser-xyz.at ) (3 diffs)
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Parser/Xyz/testsuite-parser-xyz-save.at (added)
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Parser/testsuite-parser.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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tests/regression/Makefile.am
re69c87 r520f93 83 83 $(srcdir)/Options/InvalidCommands/testsuite-options-invalid-commands.at \ 84 84 $(srcdir)/Parser/testsuite-parser.at \ 85 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc.at \ 85 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-empty.at \ 86 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-load.at \ 87 $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-save.at \ 86 88 $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at \ 87 89 $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at \ 88 90 $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at \ 89 91 $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at \ 90 $(srcdir)/Parser/Pcp/testsuite-parser-pcp.at \ 92 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-empty.at \ 93 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-load.at \ 91 94 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at \ 92 $(srcdir)/Parser/Pdb/testsuite-parser-pdb.at \ 95 $(srcdir)/Parser/Pcp/testsuite-parser-pcp-save.at \ 96 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-empty.at \ 97 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-load.at \ 93 98 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at \ 99 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-save.at \ 94 100 $(srcdir)/Parser/Pdb/testsuite-parser-pdb-with-conects.at \ 95 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo.at \ 101 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-empty.at \ 102 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-load.at \ 103 $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-save.at \ 96 104 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \ 97 $(srcdir)/Parser/Xyz/testsuite-parser-xyz.at \ 105 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at \ 106 $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at \ 107 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-empty.at \ 108 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-load.at \ 98 109 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at \ 110 $(srcdir)/Parser/Xyz/testsuite-parser-xyz-save.at \ 99 111 $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \ 100 112 $(srcdir)/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at \ -
tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at
re69c87 r520f93 1 1 ### parsing mpqc 2 3 AT_SETUP([Parser - loading empty mpqc file])4 AT_KEYWORDS([parser,mpqc,emptyfile])5 6 file=empty.in7 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])8 AT_CHECK([chmod u+w $file], 0)9 AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore])10 11 AT_CLEANUP12 13 2 14 3 AT_SETUP([Parser - loading mpqc file]) … … 78 67 79 68 AT_CLEANUP 80 81 82 AT_SETUP([Parser - storing mpqc from loaded xyz file])83 AT_KEYWORDS([parser,mpqc,xyz])84 85 AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz], 0, [ignore], [ignore])86 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])87 88 AT_CLEANUP89 90 91 AT_SETUP([Parser - saving mpqc (from parsed xyz) file])92 AT_KEYWORDS([parser,mpqc,xyz])93 94 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])95 AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])96 97 AT_CLEANUP -
tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at
re69c87 r520f93 1 1 ### parsing pcp 2 3 AT_SETUP([Parser - loading empty conf file])4 AT_KEYWORDS([parser,pcp,emptyfile])5 6 file=empty.conf7 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore])8 AT_CHECK([chmod u+w $file], 0)9 AT_CHECK([../../molecuilder -i $file -o pcp], 0, [ignore], [ignore])10 11 AT_CLEANUP12 13 2 14 3 AT_SETUP([Parser - loading conf file]) … … 26 15 27 16 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore]) 28 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/ empty.conf], 0, [ignore], [ignore])17 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 29 18 30 19 AT_CLEANUP … … 39 28 40 29 AT_CLEANUP 41 42 43 AT_SETUP([Parser - saving conf file])44 AT_KEYWORDS([parser,pcp])45 46 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])47 AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])48 49 AT_CLEANUP -
tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at
re69c87 r520f93 1 1 ### parsing pdb 2 3 AT_SETUP([Parser - loading empty pdb file])4 AT_KEYWORDS([parser,pdb,emptyfile])5 AT_CHECK([echo "" >test.pdb], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i test.pdb -o pdb], 0, [ignore], [ignore])7 AT_CLEANUP8 9 2 10 3 AT_SETUP([Parser - loading pdb file]) … … 36 29 AT_CLEANUP 37 30 38 39 AT_SETUP([Parser - saving pdb file])40 AT_KEYWORDS([parser,pdb])41 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])42 AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])43 AT_CLEANUP44 -
tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at
re69c87 r520f93 10 10 11 11 AT_CLEANUP 12 13 14 AT_SETUP([Parser - load tremolo file with potentials])15 AT_KEYWORDS([parser,tremolo,load,potentials])16 17 file=argon.data18 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])19 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])20 AT_CHECK([chmod u+w $file], 0)21 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore])22 AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])23 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])24 25 AT_CLEANUP26 27 28 AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])29 AT_KEYWORDS([parser,tremolo,save,potentials])30 31 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])32 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])33 34 AT_CLEANUP -
tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at
re69c87 r520f93 1 1 ### parsing xyz 2 3 AT_SETUP([Parser - loading empty xyz file])4 AT_KEYWORDS([parser,xyz,emptyfile])5 6 file=empty.xyz7 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore])8 AT_CHECK([chmod u+w $file], 0)9 AT_CHECK([../../molecuilder -i $file -o xyz], 0, [ignore], [ignore])10 11 AT_CLEANUP12 13 2 14 3 AT_SETUP([Parser - loading xyz file]) … … 28 17 file=test.xyz 29 18 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo], 0, [ignore], [ignore]) 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/ empty.xyz], 0, [ignore], [ignore])19 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore]) 31 20 32 21 AT_CLEANUP … … 42 31 43 32 AT_CLEANUP 44 45 46 AT_SETUP([Parser - saving xyz file])47 AT_KEYWORDS([parser,xyz])48 49 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])50 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])51 52 AT_CLEANUP -
tests/regression/Parser/testsuite-parser.at
re69c87 r520f93 8 8 9 9 # parsing mpqc 10 m4_include([Parser/Mpqc/testsuite-parser-mpqc.at]) 10 m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at]) 11 m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at]) 12 m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at]) 11 13 12 14 # parsing pcp 13 m4_include([Parser/Pcp/testsuite-parser-pcp.at]) 15 m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at]) 16 m4_include([Parser/Pcp/testsuite-parser-pcp-load.at]) 14 17 m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at]) 18 m4_include([Parser/Pcp/testsuite-parser-pcp-save.at]) 15 19 16 20 # parsing pdb 17 m4_include([Parser/Pdb/testsuite-parser-pdb.at]) 21 m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at]) 22 m4_include([Parser/Pdb/testsuite-parser-pdb-load.at]) 18 23 m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at]) 24 m4_include([Parser/Pdb/testsuite-parser-pdb-save.at]) 19 25 m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at]) 20 26 21 27 # parsing tremolo 22 m4_include([Parser/Tremolo/testsuite-parser-tremolo.at]) 28 m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at]) 29 m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at]) 30 m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at]) 23 31 24 32 # parsing tremolo with .potentials 25 33 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at]) 34 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at]) 35 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at]) 26 36 27 37 # parsing xyz 28 m4_include([Parser/Xyz/testsuite-parser-xyz.at]) 38 m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at]) 39 m4_include([Parser/Xyz/testsuite-parser-xyz-load.at]) 29 40 m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at]) 41 m4_include([Parser/Xyz/testsuite-parser-xyz-save.at]) 30 42
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