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
Last change
on this file since db1048 was db1048, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
Moved toPythonString() from Action::outputAsPython() to Parameter::getAsStringUnvalidated().
- This will allow to have a special "getAsStringUnvalidated" for outputAsPython
for type Vector in Parameter/Value, while all other types retain the same
outout.
- TESTFIX: Regression tests Options/Session used different Vector spellings in
pre and post complextest.py. Set to XFAIL for the moment all those using
Python.
|
-
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 | AT_XFAIL_IF([/bin/true])
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24 |
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25 | # sample session
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26 | file="session.py"
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27 | 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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28 | AT_CHECK([test -f $file], 0, [ignore], [ignore])
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29 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])
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30 |
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31 | AT_CLEANUP
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