Changeset 7db9bd for tests/regression/Parser
- Timestamp:
- Oct 5, 2011, 9:16:10 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
- b4e3fe
- Parents:
- 740d40
- git-author:
- Frederik Heber <heber@…> (10/04/11 11:59:19)
- git-committer:
- Frederik Heber <heber@…> (10/05/11 09:16:10)
- Location:
- tests/regression/Parser
- Files:
-
- 25 edited
-
Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) (3 diffs)
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Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) (3 diffs)
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Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) (3 diffs)
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Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) (3 diffs)
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Mpqc/testsuite-parser-mpqc-empty.at (modified) (1 diff)
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Mpqc/testsuite-parser-mpqc-load.at (modified) (3 diffs)
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Mpqc/testsuite-parser-mpqc-save.at (modified) (1 diff)
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Pcp/testsuite-parser-pcp-empty.at (modified) (1 diff)
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Pcp/testsuite-parser-pcp-load.at (modified) (3 diffs)
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Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) (3 diffs)
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Pcp/testsuite-parser-pcp-save.at (modified) (1 diff)
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Pdb/testsuite-parser-pdb-load.at (modified) (3 diffs)
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Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) (3 diffs)
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Pdb/testsuite-parser-pdb-save.at (modified) (1 diff)
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Pdb/testsuite-parser-pdb-with-conects.at (modified) (3 diffs)
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Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) (1 diff)
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Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) (1 diff)
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Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) (1 diff)
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Tremolo/testsuite-parser-tremolo-empty.at (modified) (1 diff)
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Tremolo/testsuite-parser-tremolo-load.at (modified) (3 diffs)
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Tremolo/testsuite-parser-tremolo-save.at (modified) (2 diffs)
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Xyz/testsuite-parser-xyz-empty.at (modified) (1 diff)
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Xyz/testsuite-parser-xyz-load.at (modified) (3 diffs)
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Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) (3 diffs)
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Xyz/testsuite-parser-xyz-save.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis]) 5 5 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])6 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore]) 7 7 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore]) 8 8 … … 14 14 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,undo]) 15 15 16 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" --undo], 0, [stdout], [ignore])16 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore]) 17 17 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore]) 18 18 … … 23 23 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,redo]) 24 24 25 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" --undo --redo], 0, [stdout], [ignore])25 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo --redo], 0, [stdout], [ignore]) 26 26 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore]) 27 27 -
tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter]) 5 5 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 "maxiter = 499"], 0, [stdout], [ignore])6 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore]) 7 7 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore]) 8 8 … … 14 14 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter,undo]) 15 15 16 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" --undo], 0, [stdout], [ignore])16 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo], 0, [stdout], [ignore]) 17 17 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore]) 18 18 … … 23 23 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter,redo]) 24 24 25 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" --undo --redo], 0, [stdout], [ignore])25 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo --redo], 0, [stdout], [ignore]) 26 26 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore]) 27 27 -
tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory]) 5 5 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 "theory=CLKS"], 0, [stdout], [ignore])6 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore]) 7 7 AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore]) 8 8 … … 14 14 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory,undo]) 15 15 16 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" --undo], 0, [stdout], [ignore])16 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo], 0, [stdout], [ignore]) 17 17 AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore]) 18 18 … … 23 23 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory,redo]) 24 24 25 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" --undo --redo], 0, [stdout], [ignore])25 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore]) 26 26 AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore]) 27 27 -
tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory]) 5 5 6 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])7 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore]) 7 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP … … 14 14 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory,undo]) 15 15 16 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;" --undo], 0, [stdout], [ignore])17 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore]) 17 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 23 23 AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory,redo]) 24 24 25 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;" --undo --redo], 0, [stdout], [ignore])26 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])25 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore]) 26 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore]) 27 27 28 28 AT_CLEANUP -
tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at
r740d40 r7db9bd 5 5 6 6 file=empty.in 7 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])7 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore]) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore]) -
tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at
r740d40 r7db9bd 5 5 6 6 file=testCLHF.in 7 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])8 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore]) 8 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore]) 9 9 10 10 file=testCLKS.in 11 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])12 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])11 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore]) 12 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore]) 13 13 14 14 file=testMBPT2.in 15 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])16 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])15 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore]) 16 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore]) 17 17 18 18 file=testMBPT2_R12.in 19 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])20 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])19 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore]) 20 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore]) 21 21 22 22 AT_CLEANUP … … 28 28 29 29 file=emptyCLHF.in 30 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])31 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore])30 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore]) 31 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore]) 32 32 33 33 file=emptyCLKS.in 34 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])35 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore])34 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore]) 35 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore]) 36 36 37 37 file=emptyMBPT2.in 38 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])39 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore])38 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore]) 39 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore]) 40 40 41 41 file=emptyMBPT2_R12.in 42 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])43 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore])42 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore]) 43 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore]) 44 44 45 45 AT_CLEANUP … … 51 51 52 52 file=testCLHF.in 53 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])54 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])53 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore]) 54 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore]) 55 55 56 56 file=testCLKS.in 57 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])58 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])57 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore]) 58 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore]) 59 59 60 60 file=testMBPT2.in 61 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])62 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])61 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore]) 62 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore]) 63 63 64 64 file=testMBPT2_R12.in 65 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])66 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])65 AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore]) 66 AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore]) 67 67 68 68 AT_CLEANUP -
tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,output,mpqc,xyz]) 5 5 6 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output test.in], 0, [ignore], [ignore])7 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/test.xyz --output test.in], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/test.in], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP -
tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at
r740d40 r7db9bd 5 5 6 6 file=empty.conf 7 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore])7 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore]) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o pcp], 0, [ignore], [ignore]) -
tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,load,pcp]) 5 5 6 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore])7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP … … 14 14 AT_KEYWORDS([parser,load,pcp,undo]) 15 15 16 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore])17 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore]) 17 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 24 24 AT_KEYWORDS([parser,load,pcp,redo]) 25 25 26 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo --redo], 0, [ignore], [ignore])27 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])26 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --undo --redo], 0, [ignore], [ignore]) 27 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 28 28 29 29 AT_CLEANUP -
tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,load,pcp,timesteps]) 5 5 6 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore])7 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore]) 7 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP … … 14 14 AT_KEYWORDS([parser,load,pcp,timesteps,undo]) 15 15 16 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf --undo], 0, [ignore], [ignore])17 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf --undo], 0, [ignore], [ignore]) 17 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 24 24 AT_KEYWORDS([parser,load,pcp,timesteps,redo]) 25 25 26 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf --undo --redo], 0, [ignore], [ignore])27 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])26 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf --undo --redo], 0, [ignore], [ignore]) 27 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore]) 28 28 29 29 AT_CLEANUP -
tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at
r740d40 r7db9bd 5 5 AT_KEYWORDS([parser,output,pcp]) 6 6 7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --output store.conf], 0, [ignore], [ignore])8 AT_CHECK([diff store.conf ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --output store.conf], 0, [ignore], [ignore]) 8 AT_CHECK([diff store.conf ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP -
tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,load,pdb]) 5 5 6 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore])7 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP … … 14 14 AT_KEYWORDS([parser,load,pdb,undo]) 15 15 16 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo], 0, [ignore], [ignore])17 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --undo], 0, [ignore], [ignore]) 17 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 24 24 AT_KEYWORDS([parser,load,pdb,redo]) 25 25 26 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo --redo], 0, [ignore], [ignore])27 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])26 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --undo --redo], 0, [ignore], [ignore]) 27 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore]) 28 28 29 29 AT_CLEANUP -
tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,load,pdb,timesteps]) 5 5 6 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore])7 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])8 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore])9 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore]) 7 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore]) 8 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore]) 9 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP … … 16 16 AT_KEYWORDS([parser,load,pdb,timesteps,undo]) 17 17 18 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb --undo], 0, [ignore], [ignore])19 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])20 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb --undo], 0, [ignore], [ignore])21 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])18 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb --undo], 0, [ignore], [ignore]) 19 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore]) 20 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb --undo], 0, [ignore], [ignore]) 21 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore]) 22 22 23 23 AT_CLEANUP … … 28 28 AT_KEYWORDS([parser,load,pdb,timesteps,redo]) 29 29 30 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb --undo --redo], 0, [ignore], [ignore])31 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])32 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb --undo --redo], 0, [ignore], [ignore])33 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])30 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb --undo --redo], 0, [ignore], [ignore]) 31 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore]) 32 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb --undo --redo], 0, [ignore], [ignore]) 33 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore]) 34 34 35 35 AT_CLEANUP -
tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at
r740d40 r7db9bd 4 4 AT_SETUP([Parser - saving pdb file]) 5 5 AT_KEYWORDS([parser,output,pdb]) 6 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])7 AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore]) 7 AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore]) 8 8 AT_CLEANUP 9 9 -
tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,load,pdb,conect]) 5 5 6 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore])7 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])6 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore]) 7 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP … … 14 14 AT_KEYWORDS([parser,load,pdb,conect,undo]) 15 15 16 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb --undo], 0, [ignore], [ignore])17 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo], 0, [ignore], [ignore]) 17 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 24 24 AT_KEYWORDS([parser,load,pdb,conect,redo]) 25 25 26 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb --undo --redo], 0, [ignore], [ignore])27 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])26 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo --redo], 0, [ignore], [ignore]) 27 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore]) 28 28 29 29 AT_CLEANUP -
tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at
r740d40 r7db9bd 6 6 7 7 file=argon.data 8 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])9 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])8 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore]) 9 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore]) 10 10 AT_CHECK([chmod u+w $file], 0) 11 11 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore]) 12 12 AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore]) 13 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])13 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore]) 14 14 15 15 AT_CLEANUP -
tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([parser,tremolo,save,parse-tremolo-potentials]) 5 5 6 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])7 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])6 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore]) 8 8 9 9 AT_CLEANUP -
tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at
r740d40 r7db9bd 5 5 6 6 file=argon.potentials 7 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore])7 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore]) 8 8 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials $file], 0, [stdout], [ignore]) 9 9 AT_CHECK([grep "Added Type Argon as reference to element Ar" stdout], 0, [ignore], [ignore]) -
tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at
r740d40 r7db9bd 5 5 6 6 file=empty.data 7 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore])7 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore]) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore]) -
tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at
r740d40 r7db9bd 6 6 7 7 file=argon.data 8 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data], 0, [ignore], [ignore])9 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])8 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data], 0, [ignore], [ignore]) 9 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP … … 17 17 18 18 file=argon.data 19 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo], 0, [ignore], [ignore])20 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])19 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data --undo], 0, [ignore], [ignore]) 20 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore]) 21 21 22 22 AT_CLEANUP … … 28 28 29 29 file=argon.data 30 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo --redo], 0, [ignore], [ignore])31 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])30 AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data --undo --redo], 0, [ignore], [ignore]) 31 AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore]) 32 32 33 33 AT_CLEANUP -
tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at
r740d40 r7db9bd 5 5 AT_KEYWORDS([parser,output,tremolo]) 6 6 7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/test.data --output store.data], 0, [ignore], [ignore])8 AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/test.data --output store.data], 0, [ignore], [ignore]) 8 AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/test.data], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP … … 14 14 AT_KEYWORDS([parser,tremolo,xyz]) 15 15 16 AT_CHECK([../../molecuilder -i test.xyz -o tremolo -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore])17 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i test.xyz -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore]) 17 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/test.data], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP -
tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at
r740d40 r7db9bd 5 5 6 6 file=empty.xyz 7 AT_CHECK([/bin/cp ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore])7 AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore]) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o xyz], 0, [ignore], [ignore]) -
tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore])8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP … … 16 16 17 17 file=test.xyz 18 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo], 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])18 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --undo], 0, [ignore], [ignore]) 19 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore]) 20 20 21 21 AT_CLEANUP … … 27 27 28 28 file=test.xyz 29 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo --redo], 0, [ignore], [ignore])30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])29 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --undo --redo], 0, [ignore], [ignore]) 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore]) 31 31 32 32 AT_CLEANUP -
tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at
r740d40 r7db9bd 5 5 6 6 file=testmulti.xyz 7 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP … … 16 16 17 17 file=testmulti.xyz 18 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz --undo], 0, [ignore], [ignore])19 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore])18 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz --undo], 0, [ignore], [ignore]) 19 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore]) 20 20 21 21 AT_CLEANUP … … 27 27 28 28 file=testmulti.xyz 29 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz --undo --redo], 0, [ignore], [ignore])30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])29 AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz --undo --redo], 0, [ignore], [ignore]) 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore]) 31 31 32 32 AT_CLEANUP -
tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at
r740d40 r7db9bd 5 5 AT_KEYWORDS([parser,output,xyz]) 6 6 7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])8 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])7 AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --output store.xyz], 0, [ignore], [ignore]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP
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