source: tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load.at@ 1af2ae

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 1af2ae was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 10.6 KB
RevLine 
[dd6c07]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4# Copyright (C) 2013 Frederik Heber
5#
6# This program is free software: you can redistribute it and/or modify
7# it under the terms of the GNU General Public License as published by
8# the Free Software Foundation, either version 3 of the License, or
9# (at your option) any later version.
10#
11# This program is distributed in the hope that it will be useful,
12# but WITHOUT ANY WARRANTY; without even the implied warranty of
13# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14# GNU General Public License for more details.
15#
16# You should have received a copy of the GNU General Public License
17# along with this program. If not, see <http://www.gnu.org/licenses/>.
18#
19### parsing mpqc
20
21AT_SETUP([Parser - loading mpqc file])
22AT_KEYWORDS([parser load mpqc])
23
24file=testCLHF.in
25AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
26AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
28AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
29
30file=testCLHF_n.in
31AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
32AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
33AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
34AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
35
36AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
37AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 5, [ignore], [ignore])
39
40AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [stderr])
41AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
42AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [stderr])
43AT_CHECK([grep "n index is not simply" stderr], 0, [ignore], [ignore])
44
45file=testCLKS.in
46AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
47AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
48AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
49AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
50
51file=testMBPT2.in
52AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
53AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
54AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
55AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
56
57file=testMBPT2_R12.in
58AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
59AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
60AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
61AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
62
63AT_CLEANUP
64
65
66AT_SETUP([Parser - loading mpqc file with Undo])
67AT_KEYWORDS([parser load mpqc undo])
68
69file=emptyCLHF.in
70AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
71AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
72AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
73AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
74
75AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
76AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
77AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
78AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
79
80file=emptyCLKS.in
81AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
82AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
83AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
84AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
85
86file=emptyMBPT2.in
87AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
88AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
89AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
90AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
91
92file=emptyMBPT2_R12.in
93AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
94AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
95AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
96AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
97
98AT_CLEANUP
99
100
101AT_SETUP([Parser - loading mpqc file with Redo])
102AT_KEYWORDS([parser load mpqc redo])
103
104file=testCLHF.in
105AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
106AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
107AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
108AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
109
110file=testCLHF_n.in
111AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF_n.in --undo --redo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
112AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
113AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
114AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
115
116file=testCLKS.in
117AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
118AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
119AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
120AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
121
122file=testMBPT2.in
123AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
124AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
125AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
126AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
127
128file=testMBPT2_R12.in
129AT_CHECK([../../molecuilder --dry-run -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo --no-dry-run --store-session session-parser-mpqc-load.py --session-type python], 0, [ignore], [ignore])
130AT_CHECK([grep -v "Command.*DryRun" session-parser-mpqc-load.py >session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
131AT_CHECK([../../molecuilderguitest session-parser-mpqc-load_new.py], 0, [ignore], [ignore])
132AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
133
134AT_CLEANUP
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