source: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at@ d70fff

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since d70fff was 520f93, checked in by Frederik Heber <heber@…>, 14 years ago

Split testsuite*.at files in regressions/Parser.

  • one test per file, although undo/redo remain in same file.
  • Property mode set to 100644
File size: 3.7 KB
Line 
1### parsing mpqc
2
3AT_SETUP([Parser - loading mpqc file])
4AT_KEYWORDS([parser,mpqc])
5
6file=testCLHF.in
7AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
8AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
9
10file=testCLKS.in
11AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
12AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
13
14file=testMBPT2.in
15AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
16AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
17
18file=testMBPT2_R12.in
19AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
20AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
21
22AT_CLEANUP
23
24
25AT_SETUP([Parser - loading mpqc file with Undo])
26AT_XFAIL_IF([/bin/true])
27AT_KEYWORDS([parser,mpqc])
28
29file=emptyCLHF.in
30AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
31AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore])
32
33file=emptyCLKS.in
34AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
35AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore])
36
37file=emptyMBPT2.in
38AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
39AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore])
40
41file=emptyMBPT2_R12.in
42AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
43AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore])
44
45AT_CLEANUP
46
47
48AT_SETUP([Parser - loading mpqc file with Redo])
49AT_XFAIL_IF([/bin/true])
50AT_KEYWORDS([parser,mpqc])
51
52file=testCLHF.in
53AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
54AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
55
56file=testCLKS.in
57AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
58AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
59
60file=testMBPT2.in
61AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
62AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
63
64file=testMBPT2_R12.in
65AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
66AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
67
68AT_CLEANUP
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