def createTestObjs(self):
self.mockWorkflowA = mock.Mock()
self.mockWorkflowA.preRunShellComms = self.preRunShellCommsA
self.mockWorkflowA.output = self.output
self.testLabelA = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
self.testObjA = tCode.StandardInputObj(self.mockWorkflowA,
self.testLabelA,
mapFunction=self.mapFunction)
def createTestObjs(self):
self.labelA = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
self.dataDictA = {"fake_key": "fake_val"}
self.parsedFileA = types.SimpleNamespace(**self.dataDictA)
dataObj = types.SimpleNamespace(parsedFile=self.parsedFileA)
self.stdOutObjA = calcRunnersHelp.StandardOutputObj([dataObj],
self.labelA)
def testCreateFromSelf(self, mockedWorkFlowGetter, mockedStdInp): expReactionFlow = mock.Mock() expOutObj = mock.Mock() expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,structKey=self.structKey,methodKey=self.methodKey) mockedWorkFlowGetter.side_effect = [expReactionFlow] mockedStdInp.side_effect = [expOutObj] actOutObj = self.testObjA.create() mockedStdInp.assert_called_once_with(expReactionFlow, expLabel) self.assertEqual(expOutObj, actOutObj)
def testExpectedArgsPassedToStandardInput(self, mockedWorkflowCreator, mockedStandardInput): expWorkflow = "fake_workflow" expFinalObject = "fake_standard_input" expLabel = labelHelp.StandardLabel(eleKey=self.eleKey, methodKey=self.methodKey, structKey=self.structKey) mockedWorkflowCreator.side_effect = lambda : expWorkflow mockedStandardInput.side_effect = lambda *args, **kwargs : expFinalObject actFinalObject = self.testObjA.create() mockedStandardInput.assert_called_once_with(expWorkflow, expLabel) self.assertEqual(expFinalObject, actFinalObject)
def testSingleWorkflowCreation_CorrectArgsPassedToWorkflow(
self, mockedEosFlow):
testStructStr = self.structStrs[0]
expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=testStructStr,
methodKey=self.methodKey)
expArgs = [self.eosFitFunction, expLabel]
self.testObjA._createSingleWorkflow(testStructStr)
actArgs, unused_kwargs = mockedEosFlow.EosWorkflow.call_args
self.assertEqual(
expArgs, list(actArgs[1:])
) #Dont need or want to test what gets passed as calcObjs
def createTestObjs(self):
workflowOutputA = [
types.SimpleNamespace(stackFaultEnergy=self.stackFaultA)
]
labelObj = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
workFlowA = types.SimpleNamespace(output=workflowOutputA,
run=self.runFunction)
self.testMapFunct = tCode.MapStackingFaultTwoStructsToUsefulFormatStandard(
multStackFaultByFactor=self.multStackFaultByFactor)
self.stdInpObj = calcRunners.StandardInputObj(workFlowA, labelObj)
def createTestObjs(self):
self.workflowA = mock.Mock()
self.labelA = labelHelp.StandardLabel(eleKey=self.eleKey, structKey=self.structKey, methodKey=self.methodKey)
self.stdInpObjA = calcRunnersHelp.StandardInputObj(self.workflowA, self.labelA)
self.dataDictA = {"thermo_data":self.thermoObj, "trajectory":self.trajObj, "finalRunFolder":self.runFolder}
self.dataA = [types.SimpleNamespace(parsedFile=types.SimpleNamespace(**self.dataDictA))]
self.stdOutObjA = calcRunnersHelp.StandardOutputObj(self.dataA, self.labelA)
currKwargs = {"copyWfnFile":self.copyWfnFiles, "copyRestartFile":self.copyRestartFiles, "maxNumbWfnBackups":self.maxNumbWfnBackups}
self.testObjA = tCode.MDFilesFromOutObjsFileDumperStandard(**currKwargs)
self.expPathExtA = os.path.join(self.eleKey, self.structKey, self.methodKey)
def createTestObjects(self):
labels = list()
for eKey, mKey, sKey in it.zip_longest(self.eleKeys, self.methodKeys,
self.structKeys):
labels.append(
baseLabels.StandardLabel(eleKey=eKey,
methodKey=mKey,
structKey=sKey))
self.eleA = tCode._SearchableElement(labels[0])
self.eleB = tCode._SearchableElement(labels[1])
self.eleC = tCode._SearchableElement(labels[2])
self.testObjA = tCode.SearchableCollection([self.eleA, self.eleB])
self.testObjB = tCode.SearchableCollection([self.testObjA, self.eleC])
def _createStandardInputForOneBasis(self, basisKeyDict, basisAlias): #Figure out the type of grid-convergence we're using gridVaryVals = self._getGridVaryVals() gridConvType = self._getGridConvType() #Create ALL the CP2K objects we need calcFolder = os.path.join(self.baseWorkfolder, basisAlias, gridConvType) outLabel = labelHelp.StandardLabel(eleKey=self.eleKey, structKey=self.structKey, methodKey=basisAlias) allCP2KObjs = self._getAllRequiredCP2KObjs( basisKeyDict, calcFolder) #Create the input object outWorkflow = wflowConv.GridConvergenceEnergyWorkflow(allCP2KObjs, gridVaryVals) inputObj = calcRunners.StandardInputObj(outWorkflow, outLabel, mapFunction=self.workFlowToOutputObjMap) return inputObj
def createTestObjs(self):
labelA = labelHelp.StandardLabel(eleKey=self.eleKey,
methodKey=self.methodKey,
structKey=self.structKey)
outputObj = types.SimpleNamespace(defectE=self.defectEnergyA,
bulkEPerAtom=self.ePerAtomBulkA,
defectEPerAtom=self.ePerAtomDefectA,
run=mock.Mock())
self.workflowA = types.SimpleNamespace(output=[outputObj],
run=mock.Mock())
self.testObjA = tCode.MapSelfDefectWorkflowOutputToUsefulFormatStandard(
xVal=self.xVal)
self.standardInpObjA = calcRunners.StandardInputObj(
self.workflowA, labelA)
def testExpectedCallToStandardInputCreator(self, mockedWorkflowGetter,
mockedStandardInp):
expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
expStdInp, expWorkflow, expOutput = mock.Mock(), mock.Mock(
), mock.Mock()
mockedWorkflowGetter.side_effect = lambda *args, **kwargs: expWorkflow
mockedStandardInp.side_effect = lambda *args, **kwargs: expStdInp
actOutput = self.testObjA.create()
mockedWorkflowGetter.assert_called_with()
mockedStandardInp.assert_called_with(expWorkflow, expLabel)
self.assertEqual(expStdInp, actOutput)
def testExpectedWorkflowForSingleStructStr(self, mockedWorkflow,
mockedGetCalcObjs):
expStructKey = "bcc"
expFitFunct = self.eosFitFuncts[1]
expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=expStructKey,
methodKey=self.methodKey)
expCalcObjs, expWorkflow = mock.Mock(), mock.Mock()
mockedGetCalcObjs.side_effect = lambda *args: expCalcObjs
mockedWorkflow.side_effect = lambda *args, **kwargs: expWorkflow
actOutput = self.testObjA._getWorkflowForStructStr(expStructKey)
mockedGetCalcObjs.assert_called_with(expStructKey)
mockedWorkflow.assert_called_with(expCalcObjs, expFitFunct, expLabel)
self.assertEqual(expWorkflow, actOutput)
def testCreateFromSelf(self, mockedBulkCreator, mockedDefectCreator,
mockedDefectFlow, mockedStandardInput):
bulkCreator, defectCreator = mock.Mock(), mock.Mock()
expBulkObj, expDefectObj = mock.Mock(), mock.Mock()
expWorkflow = mock.Mock()
mockedBulkCreator.side_effect = lambda *args, **kwargs: bulkCreator
mockedDefectCreator.side_effect = lambda *args, **kwargs: defectCreator
bulkCreator.create.side_effect = lambda *args, **kwargs: expBulkObj
defectCreator.create.side_effect = lambda *args, **kwargs: expDefectObj
mockedDefectFlow.side_effect = lambda *args, **kwargs: expWorkflow
self.testObjA._createFromSelf()
expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
mockedDefectFlow.assert_called_once_with(expDefectObj, expBulkObj)
mockedStandardInput.assert_called_once_with(expWorkflow, expLabel)
def createTestObjs(self):
labelA = labelHelp.StandardLabel(eleKey=self.eleKey,structKey=self.structKey,methodKey=self.methodKey)
elasticStrs = ["c11","c12","c13","c33","c44"]
elasticsInCorrectFormat = OrderedDict( [(strLabel,y) for strLabel,y in it.zip_longest(elasticStrs,self.elasticConstants)] )
stressStrainData = [mock.Mock() for x in self.elasticConstants]
self.testObjA = tCode.MapElasticflowOutputToUsefulFormatStandard(self.structStr, fitStrainVals=self.fitFunctXVals)
self.testOutputA = types.SimpleNamespace(**{"elasticConsts":elasticsInCorrectFormat,"stressStrainData":stressStrainData,
"strains":self.strainObjs})
testWorkflowA = types.SimpleNamespace(output=[self.testOutputA], run=self.runMethod)
self.standardInpObjA = types.SimpleNamespace(workflow=testWorkflowA, label=[labelA])
#Need to mock the fitFunction to retunr an iterable
for idx,x in enumerate(self.standardInpObjA.workflow.output[0].stressStrainData):
x.fitFunct.side_effect = lambda *args,**kwargs: [self.fitVals[idx]] #Just needs to be iterable
#Also need to mock the actData to return self.actPlotData
for idx,x in enumerate(self.standardInpObjA.workflow.output[0].stressStrainData):
x.actVals = self.actPlotData[idx] #Mahybe sohuld be an iter or something?
def createTestObjs(self):
extraInfoObj = types.SimpleNamespace(
nLayers=self.nLayers,
lenVac=self.lenVac,
lenAbsoluteVacuum=self.lenAbsoluteVac)
self.testWorkflowA = mock.Mock()
self.testWorkflowA.output = [
types.SimpleNamespace(surfaceEnergy=self.surfEnergy,
surfEPerAtom=self.ePerAtomSurf,
bulkEPerAtom=self.ePerAtomBulk,
extraInfo=extraInfoObj)
]
testLabelA = labelHelp.StandardLabel(eleKey=self.eleKey,
methodKey=self.methodStr,
structKey=self.structKey)
self.standardInpObjA = calcRunners.StandardInputObj(
self.testWorkflowA, testLabelA) #Dont need to set map funct
self.testFunctA = tCode.MapSurfaceEnergiesToStandardFormat(
xVal=self.xVal, xLabel=self.xLabel)
def testCreateLabelAsExpected(self):
expLabel = labelHelp.StandardLabel(eleKey=self.eleStr,
structKey="eos",
methodKey=self.basisAlias)
actLabel = self.testObjA._createLabel()
self.assertEqual(expLabel, actLabel)
def testLabelProp(self):
expLabel = labelHelp.StandardLabel(eleKey=self.eleKey,
structKey=self.structKey,
methodKey=self.methodKey)
actLabel = self.testObjA.label
self.assertEqual(expLabel, actLabel)
def setUp(self): self.labelA = labelObjs.StandardLabel(eleKey="eleA",structKey="structA",methodKey="methB")
def testExpectedLabelCreated(self): expLabel = labelHelp.StandardLabel(eleKey=self.eleKey, methodKey=self.methodKey, structKey=self.structKey) actLabel = self.testObjA._createLabel() self.assertEqual(expLabel,actLabel)
