def testUnequalObjsCompareUnequal_extraPropOnSecond(self): objA = tCode.ThermoDataStandard({"keyA": [1, 2], "keyB": [3, 4]}) objB = tCode.ThermoDataStandard({ "keyA": [1, 2], "keyB": [3, 4], "keyC": [5, 6] }) self.assertNotEqual(objA, objB)
def createTestObjs(self): currKwargDict = { "step": self.step, "time": self.time, "temp": self.temp } self.testObjA = tCode.ThermoDataStandard(currKwargDict)
def createTestObjs(self): self.inpKwargDictA = { "step": self.step, "temp": self.temp, "pressure": self.pressure } self.testObjA = tCode.ThermoDataStandard(self.inpKwargDictA)
def createTestObjs(self): self.propDict = { "step": self.steps, "time": self.time, "eTotal": self.eTotal } self.testObjA = tCode.ThermoDataStandard(self.propDict)
def createTestObjs(self): thermoDataDict = { "step": self.step, "time": self.time, "temp": self.temp } self.thermoDataObjA = thermoDataHelp.ThermoDataStandard(thermoDataDict)
def testExpectedFromMergingOrderedStructs(self): expKwargDict = { "step": self.stepsA + self.stepsB, "temp": self.tempA + self.tempB } expObj = tCode.ThermoDataStandard(expKwargDict) actObj = tCode.getMergedStandardThermoData( self.dataList, overlapStrat=self.overlapStrat) self.assertEqual(expObj, actObj)
def createTestObjs(self): self.thermoDataA = thermoHelp.ThermoDataStandard({"step": self.stepsA}) self.thermoDataB = thermoHelp.ThermoDataStandard({"step": self.stepsB}) self.trajA = trajHelp.TrajectoryInMemory( [trajHelp.TrajStepBase(step=x) for x in self.stepsA]) self.trajB = trajHelp.TrajectoryInMemory( [trajHelp.TrajStepBase(step=x) for x in self.stepsB]) self.retDictA = { "trajectory": self.trajA, "thermo_data": self.thermoDataA } self.retDictB = { "trajectory": self.trajB, "thermo_data": self.thermoDataB } self.expThermoData = thermoHelp.ThermoDataStandard( {"step": self.stepsA + self.stepsB}) self.expTraj = trajHelp.TrajectoryInMemory( [trajHelp.TrajStepBase(step=x) for x in self.stepsA + self.stepsB]) self.expDictA = { "trajectory": self.expTraj, "thermo_data": self.expThermoData }
def createTestObjs(self): thermoDataDict = { "step": self.step, "time": self.time, "temp": self.temp } self.thermoDataObjA = thermoDataHelp.ThermoDataStandard(thermoDataDict) kwargDict = { "startTime": self.startTime, "endTime": self.endTime, "startStep": self.startStep, "endStep": self.endStep, "props": self.props, "timeTol": self.timeTol } self.testObjA = tCode.GetStatsForThermoProps(**kwargDict)
def createTestObjs(self): #Create thermo arrays + thermoDataObj self.thermalArraysA = { "step": self.steps, "time": self.times, "eKinetic": self.eKinetic } self.thermoDataA = thermoHelp.ThermoDataStandard(self.thermalArraysA) #thngs to help mocking trajSteps = [ trajHelp.TrajStepBase(unitCell=self.emptyCellA, step=self.steps[0], time=self.times[0]), trajHelp.TrajStepBase(unitCell=self.emptyCellB, step=self.steps[1], time=self.times[1]) ] self.outTrajA = trajHelp.TrajectoryInMemory(trajSteps) self.parsedCpout = { "trajectory": self.outTrajA, "thermo_data": self.thermoDataA, "init_thermo_dict": self.initThermoDict, "init_md_cell": self.initMdCell } self.parsedXyz = [{ "coords": self.coordsA, "step": self.steps[0], "time": self.times[0] }, { "coords": self.coordsB, "step": self.steps[1], "time": self.times[1] }] #Expected output self.expCellA, self.expCellB = copy.deepcopy( self.emptyCellA), copy.deepcopy(self.emptyCellB) self.expCellA.cartCoords = self.coordsA self.expCellB.cartCoords = self.coordsB expTrajSteps = copy.deepcopy(trajSteps) expTrajSteps[0].unitCell.cartCoords = self.coordsA expTrajSteps[1].unitCell.cartCoords = self.coordsB self.expDict = dict() self.expDict["trajectory"] = trajHelp.TrajectoryInMemory(expTrajSteps) self.expDict["thermo_data"] = copy.deepcopy(self.thermoDataA)
def testExpectedStepsWithOverhang_trimStratSimple(self): self.stepsA = [1, 2, 3, 4, 5] self.stepsB = [ 4, 6 ] #Deleting step 5 makes it more likely we really are taking the step 4 from this set of trajs self.tempA = [2 * x for x in self.stepsA] self.tempB = [3 * x for x in self.stepsB] self.createTestObjs() expKwargDict = { "step": self.stepsA[:3] + self.stepsB, "temp": self.tempA[:3] + self.tempB } expObj = tCode.ThermoDataStandard(expKwargDict) actObj = tCode.getMergedStandardThermoData( self.dataList, overlapStrat=self.overlapStrat) self.assertEqual(expObj, actObj)
def _mdStepsFinalStepFunct(parserInstance): outThermoDict = parserInstance.outDict["thermo_arrays"] parserInstance.outDict["thermo_data"] = thermoDataHelp.ThermoDataStandard( outThermoDict) trajSteps = list() thermoInfo = parserInstance.outDict["thermo_arrays"] assert len(thermoInfo["step"]) == len(parserInstance.outDict["traj_geoms"]) for idx, geom in enumerate(parserInstance.outDict["traj_geoms"]): # currStep = trajHelp.TrajStepBase(unitCell=geom, step=thermoInfo["step"][idx], time=thermoInfo["time"][idx]) currStep = trajHelp.TrajStepFlexible(unitCell=geom, step=thermoInfo["step"][idx], time=thermoInfo["time"][idx]) trajSteps.append(currStep) parserInstance.outDict["trajectory"] = trajHelp.TrajectoryInMemory( trajSteps) parserInstance.outDict.pop("thermo_arrays") parserInstance.outDict.pop("traj_geoms")
def testFromSelectedStdKwargs(self): objA = tCode.ThermoDataStandard({"step": [1, 2], "temp": [3, 4]}) objB = tCode.ThermoDataStandard.fromStdKwargs(temp=[3, 4], step=[1, 2]) self.assertEqual(objA, objB)
def testUnequalObjsCompareUnequal_diffPropList(self): objA = tCode.ThermoDataStandard({"keyA": [1, 2], "keyB": [3, 4]}) objB = tCode.ThermoDataStandard({"keyA": [1, 2], "keyC": [3, 4]}) self.assertNotEqual(objA, objB)
def testExpectedCaseA(self): kwargDict = {"step": [1, 3, 5], "temp": [10, 30, 50]} expObj = tCode.ThermoDataStandard(kwargDict) actObj = self._runTestFunct() self.assertEqual(expObj, actObj)
def createTestObjs(self): kwargDict = {"step": self.inpSteps, "temp": self.inpTemps} self.inpObj = tCode.ThermoDataStandard(kwargDict)
def createTestObjs(self): kwargDictA = {"step": self.stepsA, "temp": self.tempA} kwargDictB = {"step": self.stepsB, "temp": self.tempB} self.thermoObjA = tCode.ThermoDataStandard(kwargDictA) self.thermoObjB = tCode.ThermoDataStandard(kwargDictB) self.dataList = [self.thermoObjA, self.thermoObjB]