def TRACE_MAX(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "GLOBAL", "Variable": "TRACE_MAX", "Success": True, "Previous": self.__TRACE_MAX, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__TRACE_MAX = val else: errorMessage = "TRACE_MAX must be an integer" self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "GLOBAL", "Variable": "TRACE_MAX", "Success": False, "Previous": self.__TRACE_MAX, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "GLOBAL", "Variable": "TRACE_MAX", "ErrorMessage": errorMessage, "Location": self.__location, })
def O_SPLINE(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT/POISSON/EWALD", "Variable": "O_SPLINE", "Success": True, "Previous": self.__O_SPLINE, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__O_SPLINE = val else: errorMessage = "O_SPLINE must be aN integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT/POISSON/EWALD", "Variable": "O_SPLINE", "Success": False, "Previous": self.__O_SPLINE, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "DFT/POISSON/EWALD", "Variable": "O_SPLINE", "ErrorMessage": errorMessage, "Location": self.__location, })
def MULTIPLICITY(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT", "Variable": "MULTIPLICITY", "Success": True, "Previous": self.__MULTIPLICITY, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__MULTIPLICITY = val else: errorMessage = "MULTIPLICITY must be an integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT", "Variable": "MULTIPLICITY", "Success": False, "Previous": self.__MULTIPLICITY, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "DFT", "Variable": "MULTIPLICITY", "ErrorMessage": errorMessage, "Location": self.__location, })
def MAX_SCF(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SCF.OUTER_SCF", "Variable": "MAX_SCF", "Success": True, "Previous": self.__MAX_SCF, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__MAX_SCF = val else: errorMessage = "MAX_SCF must be a positive integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SCF.OUTER_SCF", "Variable": "MAX_SCF", "Success": False, "Previous": self.__MAX_SCF, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "SCF.OUTER_SCF", "Variable": "MAX_SCF", "ErrorMessage": errorMessage, "Location": self.__location, })
def NGRIDS(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT.MGRID", "Variable": "NGRIDS", "Success": True, "Previous": self.__NGRIDS, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__NGRIDS = val else: errorMessage = "NGRIDS must be aN integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT.MGRID", "Variable": "NGRIDS", "Success": False, "Previous": self.__NGRIDS, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "DFT.MGRID", "Variable": "NGRIDS", "ErrorMessage": errorMessage, "Location": self.__location, })
def NMOL(self, val): if utilities.is_integer(val) or val is None: self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "MOLECULE", "Variable": "NMOL", "Success": True, "Previous": self.__NMOL, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__NMOL = val else: errorMessage = "Invalid option for NMOL: {}. Should be an integer.".format( val) self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "MOLECULE", "Variable": "NMOL", "Success": False, "Previous": self.__NMOL, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "MOLECULE", "Variable": "NMOL", "ErrorMessage": errorMessage, "Location": self.__location, })
def MAO(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SUBSYS.KIND", "Variable": "MAO", "Success": True, "Previous": self.__MAO, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__MAO = val else: errorMessage = "MAO must be aN integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SUBSYS.KIND", "Variable": "MAO", "Success": False, "Previous": self.__MAO, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "subsys.kind", "Variable": "MAO", "ErrorMessage": errorMessage, "Location": self.__location, })
def MM_STACK_SIZE(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DBCSR", "Variable": "MM_STACK_SIZE", "Success": True, "Previous": self.__MM_STACK_SIZE, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__MM_STACK_SIZE = val else: errorMessage = "MM_STACK_SIZE must be an integer. You passed {}.".format( val) self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DBCSR", "Variable": "MM_STACK_SIZE", "Success": False, "Previous": self.__MM_STACK_SIZE, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "DBCSR", "Variable": "MM_STACK_SIZE", "ErrorMessage": errorMessage, "Location": self.__location, })
def SEED(self, val): if utilities.is_integer(val) or val is None: self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "GLOBAL", "Variable": "SEED", "Success": True, "Previous": self.__SEED, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__SEED = val else: errorMessage = "SEED must be an integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "GLOBAL", "Variable": "SEED", "Success": False, "Previous": self.__SEED, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "GLOBAL", "Variable": "SEED", "ErrorMessage": errorMessage, "Location": self.__location, })
def LEBEDEV_GRID(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SUBSYS.KIND", "Variable": "LEBEDEV_GRID", "Success": True, "Previous": self.__LEBEDEV_GRID, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__LEBEDEV_GRID = val else: errorMessage = "LEBEDEV_GRID must be aN integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "SUBSYS.KIND", "Variable": "LEBEDEV_GRID", "Success": False, "Previous": self.__LEBEDEV_GRID, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "SUBSYS.KIND", "Variable": "LEBEDEV_GRID", "ErrorMessage": errorMessage, "Location": self.__location, })
def D3_EXCLUDE_KIND(self, val): if utilities.is_integer(val): self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT.XC.VDW_POT.PAIR_POT", "Variable": "D3_EXCLUDE_KIND", "Success": True, "Previous": self.__D3_EXCLUDE_KIND, "New": val, "ErrorMessage": None, "Location": self.__location, }) self.__D3_EXCLUDE_KIND = val else: errorMessage = "D3_EXCLUDE_KIND must be aN integer." self.__changeLog.append({ "Date": datetime.datetime.now(), "Module": "DFT.XC.VDW_POT.PAIR_POT", "Variable": "D3_EXCLUDE_KIND", "Success": False, "Previous": self.__D3_EXCLUDE_KIND, "New": val, "ErrorMessage": errorMessage, "Location": self.__location, }) self.__errorLog.append({ "Date": datetime.datetime.now(), "Type": "Setter", "Module": "DFT.XC.VDW_POT.PAIR_POT", "Variable": "D3_EXCLUDE_KIND", "ErrorMessage": errorMessage, "Location": self.__location, })
def _validate_MAX_SCF(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "MAX_SCF must be AN integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "SCF OUTER_SCF", "Variable": "MAX_SCF", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_NGRIDS(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "NGRIDS must be an integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "DFT.MGRID", "Variable": "NGRIDS", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_O_SPLINE(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "O_SPLINE must be an integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "DFT/POISSON/EWALD", "Variable": "O_SPLINE", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_SEED(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "SEED must be an integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "FORCE_EVAL.SUBSYS", "Variable": "SEED", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_ELEC_CONF(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "ELEC_CONF must be an integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "SUBSYS.KIND", "Variable": "ELEC_CONF", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_D3_EXCLUDE_KIND(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "D3_EXCLUDE_KIND must be an integer." errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "XC/VDW_POTENTIAL/PAIR_POTENTIAL", "Variable": "D3_EXCLUDE_KIND", "ErrorMessage": errorMessage, }) raise TypeError
def _validate_NMOL(val, errorLog=[]): if utilities.is_integer(val) or (val is None): return val else: errorMessage = "Invalid option for NMOL: {}. Should be an integer".format( val) errorLog.append({ "Date": datetime.datetime.now(), "Type": "init", "Module": "MOLECULE", "Variable": "NMOL", "ErrorMessage": errorMessage, }) raise TypeError