source: tests/regression/Python/AllActions/moltest.py@ cbb32d

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 cbb32d was cbb32d, checked in by Frederik Heber <heber@…>, 13 years ago

Small cosmetical changes to moltest.py.

  • We now use Popen to call an external process and check on its return code. If an Action fails with an internal Assertion(134), then the command is still considered as available. We are only interested in failures of the python interpreter.
  • changed the output a bit. Each Command is now embraced by BEGIN and END, stdout and stderr are given separately but per command.
  • removed XFAIL from regression test Python/AllActions.
  • Property mode set to 100644
File size: 1.9 KB
Line 
1#!/usr/bin/python
2#
3# gathers all Actions in pyMoleCuilder module and tests them with some default
4# values.
5#
6# date: Oct 5, 2011
7# author: Gregor Bollerhey
8
9import pyMoleCuilder as mol
10import sys, re, subprocess
11
12cmds = filter(lambda s: s[0] != '_', dir(mol))
13
14# options.dat einlesen
15
16Defaults = {}
17
18with open('options.dat') as f:
19 for line in f:
20 if len(line) > 0 and line[0] != '#':
21 key, value = line.split('\t', 1)
22 value = value[1:-2] # quotes entfernen
23
24 Defaults[key] = value
25
26# aufrufen
27
28Allparams = []
29
30def ParseParameters(docstring):
31 result = []
32 params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
33
34 for param in params:
35 if not param in Allparams:
36 Allparams.append(param)
37
38 if not param in Defaults:
39 print 'Fehlender Defaultwert:', param
40
41 # direkt substituieren, oder erst beim aufruf?
42 if param in Defaults:
43 param = Defaults[param]
44
45 result.append(param)
46
47 return result
48
49for cmd in cmds:
50 doc = eval('mol.%s.__doc__' % cmd)
51 params = ParseParameters(doc)
52
53 print '--BEGIN-- %s mit %s --------' % (cmd, params)
54
55 # write command to file
56 output=open("test.py", "w")
57 output.write('import pyMoleCuilder as mol\nparams = %s\nmol.%s(*params)\n' % (params, cmd))
58 output.close()
59 # call python externally on this file and catch retcode
60 p = subprocess.Popen(["python", "test.py"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
61 stdout, stderr = p.communicate()
62 print ' --- STDOUT ---'
63 print ' %s ' % (stdout)
64 print ' --- STDERR ---'
65 print ' %s ' % (stderr)
66 retcode = p.returncode
67 if retcode == 134 or retcode == 0:
68 print ' ---- ok ----'
69 else:
70 print ' -- FAILED with %s --' % (retcode)
71 #exec('mol.%s(*params)' % cmd)
72
73 print '---END--- %s mit %s --------' % (cmd, params)
74
75sys.exit(0)
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