source: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at@ 08a09ed

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 08a09ed was 30f2815, checked in by Frederik Heber <heber@…>, 12 years ago

MpqcParser now also understands "_n_ atoms geometry" lines.

  • optimization throws out an additional id per atom which caused havoc when copy&pasted and parsed so far. Right now, we discard the id, assuming they are simply ascending, throwing exception if something else comes along.
  • also added regression test on this.
  • Property mode set to 100644
File size: 5.5 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
[f2230e]18### parsing mpqc
19
20AT_SETUP([Parser - loading mpqc file])
[e611dc]21AT_KEYWORDS([parser load mpqc])
[23b0c2]22
23file=testCLHF.in
[7db9bd]24AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
25AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
[23b0c2]26
[30f2815]27file=testCLHF_n.in
28AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in], 0, [ignore], [ignore])
29AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
30
31AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in], 134, [ignore], [ignore])
32
33AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in], 0, [ignore], [stderr])
34AT_CHECK([grep "n index is not simply" stderr], 0, [ignore], [ignore])
35
[23b0c2]36file=testCLKS.in
[7db9bd]37AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
38AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
[23b0c2]39
40file=testMBPT2.in
[7db9bd]41AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
42AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
[23b0c2]43
44file=testMBPT2_R12.in
[7db9bd]45AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
46AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
[e69c87]47
48AT_CLEANUP
49
50
51AT_SETUP([Parser - loading mpqc file with Undo])
[e611dc]52AT_KEYWORDS([parser load mpqc undo])
[e69c87]53
54file=emptyCLHF.in
[7db9bd]55AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
[aa8cc2]56AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
[e69c87]57
[30f2815]58AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo], 0, [ignore], [ignore])
59AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
60
[e69c87]61file=emptyCLKS.in
[7db9bd]62AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
[aa8cc2]63AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
[e69c87]64
65file=emptyMBPT2.in
[7db9bd]66AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
[aa8cc2]67AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
[e69c87]68
69file=emptyMBPT2_R12.in
[7db9bd]70AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
[aa8cc2]71AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
[e69c87]72
73AT_CLEANUP
74
75
76AT_SETUP([Parser - loading mpqc file with Redo])
[e611dc]77AT_KEYWORDS([parser load mpqc redo])
[e69c87]78
79file=testCLHF.in
[7db9bd]80AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
[30f2815]81AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
82
83file=testCLHF_n.in
84AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo --redo], 0, [ignore], [ignore])
[7db9bd]85AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
[e69c87]86
87file=testCLKS.in
[7db9bd]88AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
89AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
[e69c87]90
91file=testMBPT2.in
[7db9bd]92AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
93AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
[e69c87]94
95file=testMBPT2_R12.in
[7db9bd]96AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
97AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
[23b0c2]98
[f2230e]99AT_CLEANUP
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