Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 6d78b6f was 6d78b6f, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Action::outputAsPython() access Parameters via getAsStringUnvalidated().
- otherwise this would not work for Geometry Actions as these cannot yet be
validated on e.g. dry-run.
- as python commands operate via string arguments anyway, this is nothing but
an additional transformation.
- TESTFIX: Removed XFAIL from dryrun store-session test, is working.
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Property mode
set to
100644
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File size:
1.4 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2015 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### dry run
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| 19 |
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| 20 | AT_SETUP([Standard Options - dry run and store session])
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| 21 | AT_KEYWORDS([options dry-run no-dry-run store-session])
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| 22 | AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 23 |
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| 24 | # sample session
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| 25 | file="session.py"
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| 26 | AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms --position "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
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| 27 | AT_CHECK([test -f $file], 0, [ignore], [ignore])
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| 28 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])
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| 29 |
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| 30 | AT_CLEANUP
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