Ignore:
Timestamp:
Sep 21, 2011, 8:04:30 PM (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:
520f93
Parents:
caeeb8
git-author:
Frederik Heber <heber@…> (04/27/11 12:06:33)
git-committer:
Frederik Heber <heber@…> (09/21/11 20:04:30)
Message:

Splitted off Undo and Redo parts into own tests (3-step rule).

  • this way tests are cleaner as there are no old files left.
  • added lots of Undos/Redos.

Corrected all failing regression tests (of these new Undos/Redos):

Location:
tests/regression/Parser
Files:
11 added
7 edited

Legend:

Unmodified
Added
Removed

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

    rcaeeb8 re69c87  
    11### MPQC basis
    2 
    3 AT_SETUP([Parser - MPQC - set basis])
    4 AT_KEYWORDS([options])
    5 AT_CHECK([pwd],[ignore],[ignore])
    6 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])
    7 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
    8 AT_CLEANUP
    9 
    10 AT_SETUP([Parser - MPQC - set maxiter])
    11 AT_KEYWORDS([options])
    12 AT_CHECK([pwd],[ignore],[ignore])
    13 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])
    14 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
    15 AT_CLEANUP
    16 
    17 AT_SETUP([Parser - MPQC - set theory])
    18 AT_KEYWORDS([options])
    19 AT_CHECK([pwd],[ignore],[ignore])
    20 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])
    21 AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
    22 AT_CLEANUP
    232
    243AT_SETUP([Parser - MPQC - check in file])
    254AT_KEYWORDS([options])
    26 AT_CHECK([pwd],[ignore],[ignore])
     5
    276AT_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])
    287AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     8
    299AT_CLEANUP
    3010
     11
     12AT_SETUP([Parser - MPQC - check in file with Undo])
     13AT_XFAIL_IF([/bin/true])
     14AT_KEYWORDS([options])
     15
     16AT_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;" --undo], 0, [stdout], [ignore])
     17AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     18
     19AT_CLEANUP
     20
     21
     22AT_SETUP([Parser - MPQC - check in file with Redo])
     23AT_KEYWORDS([options])
     24
     25AT_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;" --undo --redo], 0, [stdout], [ignore])
     26AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     27
     28AT_CLEANUP

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

    rcaeeb8 re69c87  
    1616
    1717file=testCLHF.in
    18 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in $file], 0, [ignore], [ignore])
    19 AT_CHECK([chmod u+w $file], 0)
    20 AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
     18AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
    2119AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    2220
    2321file=testCLKS.in
    24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in $file], 0, [ignore], [ignore])
    25 AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
     22AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
    2723AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
    2824
    2925file=testMBPT2.in
    30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in $file], 0, [ignore], [ignore])
    31 AT_CHECK([chmod u+w $file], 0)
    32 AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
    3327AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
    3428
    3529file=testMBPT2_R12.in
    36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in $file], 0, [ignore], [ignore])
    37 AT_CHECK([chmod u+w $file], 0)
    38 AT_CHECK([../../molecuilder -i $file] -o mpqc, 0, [ignore], [ignore])
     30AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
     31AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
     32
     33AT_CLEANUP
     34
     35
     36AT_SETUP([Parser - loading mpqc file with Undo])
     37AT_XFAIL_IF([/bin/true])
     38AT_KEYWORDS([parser,mpqc])
     39
     40file=emptyCLHF.in
     41AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
     42AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore])
     43
     44file=emptyCLKS.in
     45AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
     46AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore])
     47
     48file=emptyMBPT2.in
     49AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
     50AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore])
     51
     52file=emptyMBPT2_R12.in
     53AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
     54AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore])
     55
     56AT_CLEANUP
     57
     58
     59AT_SETUP([Parser - loading mpqc file with Redo])
     60AT_XFAIL_IF([/bin/true])
     61AT_KEYWORDS([parser,mpqc])
     62
     63file=testCLHF.in
     64AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
     65AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
     66
     67file=testCLKS.in
     68AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
     69AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
     70
     71file=testMBPT2.in
     72AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
     73AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
     74
     75file=testMBPT2_R12.in
     76AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
    3977AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
    4078

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

    rcaeeb8 re69c87  
    2121
    2222
     23AT_SETUP([Parser - loading conf file with Undo])
     24AT_XFAIL_IF([/bin/true])
     25AT_KEYWORDS([parser,pcp])
     26
     27AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore])
     28AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore])
     29
     30AT_CLEANUP
     31
     32
     33AT_SETUP([Parser - loading conf file with Redo])
     34AT_XFAIL_IF([/bin/true])
     35AT_KEYWORDS([parser,pcp])
     36
     37AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo --redo], 0, [ignore], [ignore])
     38AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
     39
     40AT_CLEANUP
     41
     42
    2343AT_SETUP([Parser - saving conf file])
    2444AT_KEYWORDS([parser,pcp])
    … …  
    2848
    2949AT_CLEANUP
    30 
    31 
    32 AT_SETUP([Parser - loading with multiple time steps])
    33 AT_KEYWORDS([parser,pcp])
    34 
    35 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore])
    36 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])
    37 
    38 AT_CLEANUP

  • tests/regression/Parser/Pdb/testsuite-parser-pdb.at

    rcaeeb8 re69c87  
    77AT_CLEANUP
    88
     9
    910AT_SETUP([Parser - loading pdb file])
    1011AT_KEYWORDS([parser,pdb])
     12
    1113AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore])
    1214AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
     15
    1316AT_CLEANUP
    1417
    15 AT_SETUP([Parser - loading pdb file with CONECTs])
     18
     19AT_SETUP([Parser - loading pdb file with Undo])
     20AT_XFAIL_IF([/bin/true])
    1621AT_KEYWORDS([parser,pdb])
    17 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore])
    18 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
     22
     23AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo], 0, [ignore], [ignore])
     24AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
     25
    1926AT_CLEANUP
    2027
    21 AT_SETUP([Parser - loading pdb file with multiple time steps])
     28
     29AT_SETUP([Parser - loading pdb file with Redo])
     30AT_XFAIL_IF([/bin/true])
    2231AT_KEYWORDS([parser,pdb])
    23 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore])
    24 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore])
    26 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])
     32
     33AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo --redo], 0, [ignore], [ignore])
     34AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
     35
    2736AT_CLEANUP
     37
    2838
    2939AT_SETUP([Parser - saving pdb file])

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

    rcaeeb8 re69c87  
    1616
    1717file=argon.data
    18 AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data $file], 0, [ignore], [ignore])
    19 AT_CHECK([chmod u+w $file], 0)
    20 AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
     18AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data], 0, [ignore], [ignore])
    2119AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
     20
     21AT_CLEANUP
     22
     23
     24AT_SETUP([Parser - loading tremolo file with Undo])
     25AT_XFAIL_IF([/bin/true])
     26AT_KEYWORDS([parser,tremolo])
     27
     28file=argon.data
     29AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo], 0, [ignore], [ignore])
     30AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/empty.data], 0, [ignore], [ignore])
     31
     32AT_CLEANUP
     33
     34
     35AT_SETUP([Parser - loading tremolo file with Redo])
     36AT_XFAIL_IF([/bin/true])
     37AT_KEYWORDS([parser,tremolo])
     38
     39file=argon.data
     40AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo --redo], 0, [ignore], [ignore])
     41AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
     42
    2243AT_CLEANUP
    2344

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

    rcaeeb8 re69c87  
    88AT_CHECK([chmod u+w $file], 0)
    99AT_CHECK([../../molecuilder -i $file -o xyz], 0, [ignore], [ignore])
     10
    1011AT_CLEANUP
     12
    1113
    1214AT_SETUP([Parser - loading xyz file])
    … …  
    2022
    2123
    22 AT_SETUP([Parser - loading xyz file with multiple time steps])
     24AT_SETUP([Parser - loading xyz file with Undo])
     25AT_XFAIL_IF([/bin/true])
    2326AT_KEYWORDS([parser,xyz])
    2427
    25 file=testmulti.xyz
    26 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])
    27 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
     28file=test.xyz
     29AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo], 0, [ignore], [ignore])
     30AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore])
     31
     32AT_CLEANUP
     33
     34
     35AT_SETUP([Parser - loading xyz file with Redo])
     36AT_XFAIL_IF([/bin/true])
     37AT_KEYWORDS([parser,xyz])
     38
     39file=test.xyz
     40AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo --redo], 0, [ignore], [ignore])
     41AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
    2842
    2943AT_CLEANUP

  • tests/regression/Parser/testsuite-parser.at

    rcaeeb8 re69c87  
    11AT_BANNER([MoleCuilder - Parser])
    22
    3 # set MPQC basis
     3# set MPQC basis, theory and maxiter
    44m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at])
     5m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at])
     6m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at])
     7m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at])
    58
    69# parsing mpqc
    … …  
    912# parsing pcp
    1013m4_include([Parser/Pcp/testsuite-parser-pcp.at])
     14m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
    1115
    1216# parsing pdb
    1317m4_include([Parser/Pdb/testsuite-parser-pdb.at])
     18m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
     19m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
    1420
    1521# parsing tremolo
    … …  
    2127# parsing xyz
    2228m4_include([Parser/Xyz/testsuite-parser-xyz.at])
     29m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
    2330
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