source: tests/regression/Parser/testsuite-parser.at@ 220d2c

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 220d2c was 220d2c, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

TremoloParser::load() can deal with multiple time steps.

  • TESTS: Added regression test case.
  • ATOMDATA needs to be the same. Check by regression test case.
  • TESTS: set to XFAIL for the moment due to missing save() implementation for multiple time steps.
  • Property mode set to 100644
File size: 4.2 KB
Line 
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#
18AT_BANNER([MoleCuilder - Parser])
19
20
21# parsing mpqc
22m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
23m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
24m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
25m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
26
27# set mpqc basis, theory and maxiter
28m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
29m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at])
30m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
31m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
32m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
33
34# parsing pcp
35m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
36m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
37m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
38m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
39m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
40
41# parsing pdb
42m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
43m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
44m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
45m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
46m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
47m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
48
49# set psi3 wavefunction
50m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
51m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
52
53# bugfix checks
54m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
55m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
56m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
57
58# parsing psi3
59m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
60m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
61m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
62m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
63
64# parsing tremolo
65m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
66m4_include([Parser/Tremolo/testsuite-parser-tremolo-improper.at])
67m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
68m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiple-timesteps.at])
69m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
70m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
71m4_include([Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at])
72
73# parsing tremolo with .potentials
74m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
75m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
76
77# setting tremolo's atomdata line
78m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
79m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at])
80
81# writing and exttypes file
82m4_include([Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at])
83
84# parsing xyz
85m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
86m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
87m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
88m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
89m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
90m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
91
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