- Timestamp:
- Jul 7, 2010, 4:08:32 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:
- 77a570
- Parents:
- 5630bd (diff), 192f6e (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)
links above to see all the changes relative to each parent. - Location:
- tests
- Files:
-
- 11 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/Tesselations/defs.in
r5630bd r4e10f5 61 61 #cat stderr 62 62 #cat stdout 63 grep -E "^[0-9]* [0-9]* [0-9]*$" ../../ ../../../molecuilder/tests/Tesselations/$mol/$2/${FILENAME}-$mol.dat | sort -n >reference-triangles.dat63 grep -E "^[0-9]* [0-9]* [0-9]*$" ../../@srcdir@/$mol/$2/${FILENAME}-$mol.dat | sort -n >reference-triangles.dat 64 64 grep -E "^[0-9]* [0-9]* [0-9]*$" ${FILENAME}.dat | sort -n >new-triangles.dat 65 65 diff reference-triangles.dat new-triangles.dat 2>diffstderr >diffstdout || exitcode=$? -
tests/regression/testsuite-analysis.at
r5630bd r4e10f5 4 4 AT_KEYWORDS([analysis]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore]) 8 8 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore]) … … 14 14 AT_KEYWORDS([analysis]) 15 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0) 16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr]) 17 17 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 18 18 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 19 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])19 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr]) 20 20 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 21 21 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])22 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr]) 23 23 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 24 24 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) … … 29 29 AT_KEYWORDS([analysis]) 30 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .], 0) 31 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 7 -C P --elements 1 --position 10. 10. 10.--output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])31 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 7 -C P --elements 1 --position "10., 10., 10." --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 32 32 AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore]) 33 33 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore]) … … 39 39 AT_KEYWORDS([analysis]) 40 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0) 41 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 208], 0, [stdout], [stderr])41 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 208], 0, [stdout], [stderr]) 42 42 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore]) 43 43 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore]) … … 49 49 #AT_KEYWORDS([analysis]) 50 50 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0) 51 #AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr])51 #AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr]) 52 52 #AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore]) 53 53 #AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore]) -
tests/regression/testsuite-domain.at
r5630bd r4e10f5 3 3 AT_SETUP([Domain - defining simulation domain]) 4 4 AT_KEYWORDS([domain]) 5 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -B 10 0 10 0 0 10], 0, [stdout], [stderr])5 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr]) 6 6 AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr]) 7 7 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr]) … … 12 12 AT_KEYWORDS([domain]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b 15 0 15 0 0 15], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr]) 15 15 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr]) 16 16 AT_CLEANUP … … 20 20 AT_KEYWORDS([domain]) 21 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0) 22 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c 5 10 15], 0, [stdout], [stderr])22 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -c "5, 10, 15"], 0, [stdout], [stderr]) 23 23 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr]) 24 24 AT_CLEANUP … … 28 28 AT_KEYWORDS([domain]) 29 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0) 30 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -O], 0, [stdout], [stderr])30 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -O], 0, [stdout], [stderr]) 31 31 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr]) 32 32 AT_CLEANUP … … 36 36 AT_KEYWORDS([domain]) 37 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0) 38 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s 0.5 1. 0.9], 0, [stdout], [stderr])38 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -s "0.5, 1., 0.9"], 0, [stdout], [stderr]) 39 39 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr]) 40 40 AT_CLEANUP … … 44 44 AT_KEYWORDS([domain]) 45 45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 46 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 1], 0, [stdout], [stderr])46 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 1"], 0, [stdout], [stderr]) 47 47 AT_CHECK([file=test.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 48 48 AT_CHECK([file=test.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 49 49 AT_CHECK([file=test.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 50 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0) 51 AT_CHECK([../../molecuilder test-x.conf -e ${abs_top_srcdir}/src/ -d 2 1 1], 0, [stdout], [stderr])51 AT_CHECK([../../molecuilder -i test-x.conf -e ${abs_top_srcdir}/src/ -o xyz -d "2, 1, 1"], 0, [stdout], [stderr]) 52 52 AT_CHECK([file=test-x.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 53 53 AT_CHECK([file=test-x.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 54 54 AT_CHECK([file=test-x.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 55 55 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0) 56 AT_CHECK([../../molecuilder test-y.conf -e ${abs_top_srcdir}/src/ -d 1 2 1], 0, [stdout], [stderr])56 AT_CHECK([../../molecuilder -i test-y.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 2, 1"], 0, [stdout], [stderr]) 57 57 AT_CHECK([file=test-y.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 58 58 AT_CHECK([file=test-y.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 59 59 AT_CHECK([file=test-y.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 60 60 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0) 61 AT_CHECK([../../molecuilder test-z.conf -e ${abs_top_srcdir}/src/ -d 1 1 2], 0, [stdout], [stderr])61 AT_CHECK([../../molecuilder -i test-z.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 2"], 0, [stdout], [stderr]) 62 62 AT_CHECK([file=test-z.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 63 63 AT_CHECK([file=test-z.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) -
tests/regression/testsuite-filling.at
r5630bd r4e10f5 10 10 H 0.758602 0. -0.504284 11 11 ]]) 12 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz --MaxDistance -1 --distances 3.1 3.1 3.1 --lengths 2.1 0. 0.--DoRotate 0], 0, [stdout], [stderr])12 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr]) 13 13 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore]) 14 14 AT_CLEANUP … … 18 18 AT_KEYWORDS([filling]) 19 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0) 20 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -u 1.3 --molecule-by-id 0], 0, [stdout], [stderr])20 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -u 1.3 --molecule-by-id 0], 0, [stdout], [stderr]) 21 21 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore]) 22 22 AT_CLEANUP -
tests/regression/testsuite-fragmentation.at
r5630bd r4e10f5 12 12 AT_SETUP([Fragmentation - Fragmentation]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore])14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore]) 15 15 AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5 16 16 ], [ignore]) … … 21 21 AT_SETUP([Fragmentation - BROKEN: Fragmentation is at MaxOrder]) 22 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/test.conf .], 0) 23 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore])24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], [ignore], [ignore], [ignore])23 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore]) 24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], [ignore], [ignore], [ignore]) 25 25 AT_CLEANUP -
tests/regression/testsuite-graph.at
r5630bd r4e10f5 4 4 AT_KEYWORDS([graph]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -D 2.], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -D 2.], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1 8 8 ], [ignore]) … … 12 12 AT_KEYWORDS([graph]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -I], 0, [stdout], [stderr]) 15 15 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore]) 16 16 AT_CLEANUP -
tests/regression/testsuite-molecules.at
r5630bd r4e10f5 4 4 AT_KEYWORDS([Molecules]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond --molecule-by-id 0], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond --molecule-by-id 0], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore]) 8 8 AT_CLEANUP … … 12 12 AT_KEYWORDS([Molecules]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond --molecule-by-id 0], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond --molecule-by-id 0], 0, [stdout], [stderr]) 15 15 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj --molecule-by-id 0], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj --molecule-by-id 0], 0, [stdout], [stderr]) 17 17 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 18 18 AT_CLEANUP … … 22 22 AT_KEYWORDS([Molecules]) 23 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .], 0) 24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -S test.ekin --molecule-by-id 0], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -S test.ekin --molecule-by-id 0], 0, [stdout], [stderr]) 25 25 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file], 0, [ignore], [ignore]) 26 26 AT_CLEANUP … … 30 30 AT_KEYWORDS([Molecules]) 31 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .], 0) 32 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -L teststep --start-step 0 --end-step 1 --molecule-by-id 0 --id-mapping 1], 0, [stdout], [stderr])32 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -L teststep --start-step 0 --end-step 1 --molecule-by-id 0 --id-mapping 1], 0, [stdout], [stderr]) 33 33 AT_CLEANUP 34 34 … … 37 37 AT_KEYWORDS([Molecules]) 38 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .], 0) 39 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -P test.forces --molecule-by-id 0], 0, [stdout], [stderr])39 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -P test.forces --molecule-by-id 0], 0, [stdout], [stderr]) 40 40 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore]) 41 41 AT_CLEANUP … … 45 45 AT_KEYWORDS([Molecules]) 46 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0) 47 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 1. 1. 1.--molecule-by-id 0 --periodic 0], 0, [stdout], [stderr])47 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -t "1., 1., 1." --molecule-by-id 0 --periodic 0], 0, [stdout], [stderr]) 48 48 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore]) 49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0) 50 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ -t "-1., -1., -1." --molecule-by-id 0 --periodic 0], 0, [stdout], [stderr]) 51 AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore]) 49 52 AT_CLEANUP 50 53 … … 53 56 AT_KEYWORDS([Molecules]) 54 57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .], 0) 55 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 12. 12. 12.--molecule-by-id 0 --periodic 1], 0, [stdout], [stderr])58 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -t "12., 12., 12." --molecule-by-id 0 --periodic 1], 0, [stdout], [stderr]) 56 59 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore]) 57 60 AT_CLEANUP … … 61 64 AT_KEYWORDS([Molecules]) 62 65 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .], 0) 63 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -m 0], 0, [stdout], [stderr])66 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -m 0], 0, [stdout], [stderr]) 64 67 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 65 68 AT_CLEANUP -
tests/regression/testsuite-simple_configuration.at
r5630bd r4e10f5 14 14 AT_KEYWORDS([configuration]) 15 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .], 0) 16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/-p test.xyz], 0, [ignore], [ignore])16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -p test.xyz], 0, [ignore], [ignore]) 17 17 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # molecule nr 0 18 18 ], [ignore]) … … 22 22 AT_CLEANUP 23 23 24 # 3 . add atom24 # 3a. add atom 25 25 AT_SETUP([Simple configuration - adding atom]) 26 26 AT_KEYWORDS([configuration]) 27 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 --position 10. 10. 10.], 0, [ignore], [ignore])27 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -a 1 --position "10., 10., 10."], 0, [ignore], [ignore]) 28 28 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 29 29 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 30 30 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 31 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -a 1 --position "0., 0., -1."], 0, [ignore], [ignore]) 32 AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 33 AT_CHECK([file=test2.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 34 AT_CHECK([file=test2.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 31 35 AT_CLEANUP 32 36 … … 35 39 AT_KEYWORDS([configuration]) 36 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0) 37 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 --element 6], 0, [ignore], [ignore])41 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -E 0 --element 6], 0, [ignore], [ignore]) 38 42 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore]) 39 43 AT_CLEANUP … … 43 47 AT_KEYWORDS([configuration]) 44 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0) 45 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/-r 0], 0, [ignore], [ignore])49 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -r 0], 0, [ignore], [ignore]) 46 50 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) 47 51 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) … … 52 56 AT_SETUP([Simple configuration - invalid commands on empty configs]) 53 57 AT_KEYWORDS([configuration]) 54 AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])58 AT_CHECK([../../molecuilder -i empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 55 59 AT_CLEANUP 56 60 … … 59 63 AT_KEYWORDS([configuration]) 60 64 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0) 61 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 134, [ignore], [stderr])62 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])63 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])64 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 134, [ignore], [stderr])65 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 134, [ignore], [stderr])66 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 134, [ignore], [stderr])67 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 134, [ignore], [stderr])68 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 134, [ignore], [stderr])69 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 134, [ignore], [stderr])70 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 134, [ignore], [stderr])65 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -t], 134, [ignore], [stderr]) 66 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 67 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 68 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 69 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 134, [ignore], [stderr]) 70 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 134, [ignore], [stderr]) 71 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 134, [ignore], [stderr]) 72 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 134, [ignore], [stderr]) 73 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -T -u], 134, [ignore], [stderr]) 74 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -u], 134, [ignore], [stderr]) 71 75 AT_CLEANUP 72 76 … … 75 79 AT_KEYWORDS([configuration]) 76 80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0) 77 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 7. --position 7.283585982 3.275186040 3.535886037], 0, [stdout], [stderr])81 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -R 7. --position "7.283585982, 3.275186040, 3.535886037"], 0, [stdout], [stderr]) 78 82 AT_CHECK([sort -n test.conf.xyz | grep -v "Created by" >test.conf.xyz-sorted], 0, [ignore], [ignore]) 79 83 AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz-sorted], 0, [ignore], [ignore]) -
tests/regression/testsuite-specifics.at
r5630bd r4e10f5 4 4 AT_KEYWORDS([options]) 5 5 AT_CHECK([pwd],[ignore],[ignore]) 6 AT_CHECK([../../molecuilder test.conf -v 1 -M test], 0, [stdout], [ignore])6 AT_CHECK([../../molecuilder -i test.conf -v 1 -M test], 0, [stdout], [ignore]) 7 7 AT_CHECK([fgrep "Setting MPQC basis to test." stdout], 0, [ignore], [ignore]) 8 8 AT_CLEANUP -
tests/regression/testsuite-standard_options.at
r5630bd r4e10f5 29 29 Helium He 1 18 p 2 4.003 1.5 1.4 30 30 ]]) 31 AT_CHECK([../../molecuilder test.conf -e ./], 0, [stdout], [stderr])31 AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr]) 32 32 AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore]) 33 33 AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore]) … … 43 43 2 0. 0. 44 44 ]]) 45 AT_CHECK([../../molecuilder test.conf -g bondlength.db], 0, [stdout], [stderr])45 AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr]) 46 46 AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore]) 47 47 AT_CLEANUP … … 50 50 AT_SETUP([Standard Options - fast trajectories]) 51 51 AT_KEYWORDS([options]) 52 AT_CHECK([../../molecuilder test.conf -n 1], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr]) 53 53 AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore]) 54 54 AT_CLEANUP … … 57 57 AT_SETUP([Standard Options - molecule default name]) 58 58 AT_KEYWORDS([options]) 59 AT_CHECK([../../molecuilder test.conf -X test], 0, [stdout], [stderr])59 AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr]) 60 60 AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore]) 61 61 AT_CLEANUP -
tests/regression/testsuite-tesselation.at
r5630bd r4e10f5 4 4 AT_KEYWORDS([Tesselation]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 7 7 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) 8 8 #AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) … … 12 12 AT_SETUP([Tesselation - Convex Envelope]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o0 --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --convex-envelope 0 --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 15 15 AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) 16 16 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) … … 22 22 AT_SETUP([Tesselation - Big non-Convex Envelope]) 23 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .], 0) 24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 25 25 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore]) 26 26 #AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore]) … … 30 30 #AT_SETUP([Tesselation - big convex Envelope]) 31 31 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/pre/* .], 0) 32 #AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -oConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])32 #AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --convex-envelope ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr]) 33 33 #AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore]) 34 34 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])
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