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)
