def setUp(self): self.basicObject = methRegister.createCP2KObjFromMethodStr( "cp2k_test_object") self.objCreationFunct = lambda x: cp2kCalcObjs.CP2KCalcObj( methRegister.createCP2KObjFromMethodStr("cp2k_test_object")) self.convVals = [1, 2, 3, 5] self.fakeLabel = "heres_a_str" self.baseFolder = os.path.abspath(os.getcwd()) self.createTestObj()
def createTestObjs(self): kwargs = { "coordCentreIndices": self.coordCentreIndices, "coordinatingIndices": self.coordinatingIndices, "refDist": self.refDist, "powerNumerator": self.powerNumerator, "powerDenominator": self.powerDenominator } self.testObjA = tCode.CoordinationNumberCollectiveVariable(**kwargs) self.pyCp2kObj = methReg.createCP2KObjFromMethodStr("spe_standard") #The unit cell object self.cellA = uCellHelp.UnitCell(lattParams=self.lattParams, lattAngles=self.lattAngles) self.cellA.cartCoords = self.cartCoords
def setUp(self): self.pyCP2KObjA = methReg.createCP2KObjFromMethodStr( "cp2k_test_object") self.basePath = "fake_base_path_a.inp" self.createTestObjs()
def setUp(self): self.pyCP2KObjA = methReg.createCP2KObjFromMethodStr( "cp2k_test_object") tCode.addAddedMOsDescriptorToCP2KCalcObjCLASS(DudCP2KObj) self.createTestObjs()
def _createBasicObject(self): baseObj = methRegister.createCP2KObjFromMethodStr(self.methodLabel) return baseObj
def createTestObjs(self): self.testObjA = tCode.DistancePointPlaneColVar_fixedPointsForPlane( self.atomPointIndex, self.planePoints) self.pyCp2kObj = methReg.createCP2KObjFromMethodStr("spe_standard")
def createTestObjs(self): self.testObjA = tCode.DistancePointPlaneColVar(self.atomPlaneIndices, self.atomPointIndex) self.pyCp2kObj = methReg.createCP2KObjFromMethodStr("spe_standard")
def createTestObjs(self): self.testObjA = tCode.MetaVarStandard(index=self.index, scale=self.scale) self.pyCp2kObj = methReg.createCP2KObjFromMethodStr("spe_standard")
def createTestObjs(self): self.startCP2KObj = methods.createCP2KObjFromMethodStr("cp2k_test_object") self.testUCellA = UCell.UnitCell.fromLattVects( self.testLattVects, self.testFractCoords )
def createTestObjs(self): currKwargs = {"atomList":self.atomList, "baseZeroAtomList":self.baseZeroAtomList} self.testObjA = tCode.ThermostatRegionInfo(**currKwargs) self.pycp2kObj = methReg.createCP2KObjFromMethodStr("cp2k_test_object")
def createTestObjs(self): self.pycp2kObj = methReg.createCP2KObjFromMethodStr("cp2k_test_object") kwargs = {"atomList": self.atomList, "doLangevin":self.doLangevin, "noisyGamma":self.noisyGammaRegion, "baseZeroAtomList":self.baseZeroAtomList, "temperature":200} self.testObj = tCode.ThermalRegion(**kwargs)
def createTestObjs(self): self.pycp2kObj = methReg.createCP2KObjFromMethodStr("cp2k_test_object") kwargs = {"timeConLangevin":self.timeConLangevin, "timeConNose":self.timeConNose} self.testObjA = tCode.AdaptiveLangevinThermostatOpts(**kwargs)
def createTestObjs(self): self.pycp2kObj = methReg.createCP2KObjFromMethodStr("cp2k_test_object") kwargs = {"gamma":self.gamma, "noisyGamma":self.noisyGamma} self.testObjA = tCode.LangevinThermostatOpts(**kwargs)
def createTestObjs(self): self.pycp2kObj = methReg.createCP2KObjFromMethodStr("cp2k_test_object") kwargs = {"length":self.length, "mts":self.mts, "yoshida":self.yoshida, "timeCon":self.timeCon, "timeConFmt":self.timeConFmt} self.testObjA = tCode.NoseThermostatOpts(**kwargs)