source: tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at@ e69c87

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
Last change on this file since e69c87 was e69c87, checked in by Frederik Heber <heber@…>, 13 years ago

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):
  • Property mode set to 100644
File size: 4.7 KB
Line 
1### parsing mpqc
2
3AT_SETUP([Parser - loading empty mpqc file])
4AT_KEYWORDS([parser,mpqc,emptyfile])
5
6file=empty.in
7AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore])
10
11AT_CLEANUP
12
13
14AT_SETUP([Parser - loading mpqc file])
15AT_KEYWORDS([parser,mpqc])
16
17file=testCLHF.in
18AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
19AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
20
21file=testCLKS.in
22AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
23AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
24
25file=testMBPT2.in
26AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
27AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
28
29file=testMBPT2_R12.in
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])
77AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
78
79AT_CLEANUP
80
81
82AT_SETUP([Parser - storing mpqc from loaded xyz file])
83AT_KEYWORDS([parser,mpqc,xyz])
84
85AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz], 0, [ignore], [ignore])
86AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
87
88AT_CLEANUP
89
90
91AT_SETUP([Parser - saving mpqc (from parsed xyz) file])
92AT_KEYWORDS([parser,mpqc,xyz])
93
94AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output store.in], 0, [ignore], [ignore])
95AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
96
97AT_CLEANUP
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