def N_SIZE_MNK_STACKS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'N_SIZE_MNK_STACKS',
'Success': True,
'Previous': self.__N_SIZE_MNK_STACKS,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__N_SIZE_MNK_STACKS = val
else:
errorMessage = "N_SIZE_MNK_STACKS must be a positive integer. You passed {}.".format(
val)
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'N_SIZE_MNK_STACKS',
'Success': False,
'Previous': self.__N_SIZE_MNK_STACKS,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DBCSR',
'Variable': 'N_SIZE_MNK_STACKS',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def BACKUP_COPIES(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'PRINT / RESTART',
'Variable': 'BACKUP_COPIES',
'Success': True,
'Previous': self.__BACKUP_COPIES,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__BACKUP_COPIES = val
else:
errorMessage = "BACKUP_COPIES must be a positive integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'PRINT / RESTART',
'Variable': 'BACKUP_COPIES',
'Success': False,
'Previous': self.__BACKUP_COPIES,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'PRINT / RESTART',
'Variable': 'BACKUP_COPIES',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def COMMON_ITERATION_LEVELS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'PROGRAM_RUN_INFO',
'Variable': 'COMMON_ITERATION_LEVELS',
'Success': True,
'Previous': self.__COMMON_ITERATION_LEVELS,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__COMMON_ITERATION_LEVELS = val
else:
errorMessage = "COMMON_ITERATION_LEVELS must be a positive integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'PROGRAM_RUN_INFO',
'Variable': 'COMMON_ITERATION_LEVELS',
'Success': False,
'Previous': self.__COMMON_ITERATION_LEVELS,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'PROGRAM_RUN_INFO',
'Variable': 'COMMON_ITERATION_LEVELS',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def STEP_START_VAL(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'GEO_OPT',
'Variable': 'STEP_START_VAL',
'Success': True,
'Previous': self.__STEP_START_VAL,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__STEP_START_VAL = val
else:
errorMessage = "STEP_START_VAL must be a positive integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'GEO_OPT',
'Variable': 'STEP_START_VAL',
'Success': False,
'Previous': self.__STEP_START_VAL,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'GEO_OPT',
'Variable': 'STEP_START_VAL',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def MAX_ELEMENTS_PER_BLOCK(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'MAX_ELEMENTS_PER_BLOCK',
'Success': True,
'Previous': self.__MAX_ELEMENTS_PER_BLOCK,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__MAX_ELEMENTS_PER_BLOCK = val
else:
errorMessage = "MAX_ELEMENTS_PER_BLOCK must be a positive integer. You passed {}.".format(
val)
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'MAX_ELEMENTS_PER_BLOCK',
'Success': False,
'Previous': self.__COMM_THREAD_LOAD,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DBCSR',
'Variable': 'MAX_ELEMENTS_PER_BLOCK',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def STRIDE(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE',
'Variable': 'STRIDE',
'Success': True,
'Previous': self.__STRIDE,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__STRIDE = val
else:
errorMessage = "COMMON_ITERATION_LEVELS must be a positive integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE',
'Variable': 'STRIDE',
'Success': False,
'Previous': self.__STRIDE,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE',
'Variable': 'STRIDE',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def _validate_ep_lin_solver(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "EP_LIN_SOLVER iteration level must be a positive integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'EACH',
'Variable':'EP_LIN_SOLVER','ErrorMessage':errorMessage})
raise TypeError
def _validate_qs_scf(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "QS_SCF iteration level must be a positive integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'EACH',
'Variable':'QS_SCF','ErrorMessage':errorMessage})
raise TypeError
def _validate_metadynamics(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "METADYNAMICS iteration level must be a positive integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'EACH',
'Variable':'METADYNAMICS','ErrorMessage':errorMessage})
raise TypeError
def _validate_spline_find_coeffs(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "SPLINE_FIND_COEFFS iteration level must be a positive integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'EACH',
'Variable':'SPLINE_FIND_COEFFS','ErrorMessage':errorMessage})
raise TypeError
def _validate_replica_eval(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "REPLICA_EVAL iteration level must be a positive integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'EACH',
'Variable':'REPLICA_EVAL','ErrorMessage':errorMessage})
raise TypeError
def _validate_yoshida(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "Nose YOSHIDA integrator order must be a positive integer."
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'NOSE',
'Variable':'YOSHIDA','ErrorMessage':errorMessage})
raise TypeError
def _validate_length(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "Nose LENGTH must be a positive integer."
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'NOSE',
'Variable':'LENGTH','ErrorMessage':errorMessage})
raise TypeError
def _validate_steps(val,errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "MD STEPS must be an integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'MD',
'Variable':'STEPS','ErrorMessage':errorMessage})
raise TypeError
def ROOT(self,val):
if utilities.is_positive_integer(val):
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'EACH','Variable':'ROOT',
'Success':True,'Previous':self.__ROOT,'New':val,
'ErrorMessage':None,'Location':self.__location})
self.__ROOT = val
else:
errorMessage = "ROOT iteration level must be a positive integer."
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'EACH','Variable':'ROOT',
'Success':False,'Previous':self.__ROOT,'New':val,
'ErrorMessage':errorMessage,'Location':self.__location})
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'Setter','Module':'EACH',
'Variable':'ROOT','ErrorMessage':errorMessage,'Location':self.__location})
def _validate_ndim(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "GLE NDIM {Integer} Size of the gle matrix must be a positive number."
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'GLE',
'Variable': 'NDIM',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_BACKUP_COPIES(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "BACKUP_COPIES must be a positive integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'PRINT / RESTART',
'Variable': 'BACKUP_COPIES',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_STRIDE(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "STRIDE level must be a positive integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE',
'Variable': 'STRIDE',
'ErrorMessage': errorMessage
})
raise TypeError
def MTS(self,val):
if utilities.is_positive_integer(val):
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'NOSE','Variable':'MTS',
'Success':True,'Previous':self.__MTS,'New':val,'ErrorMessage':None,
'Location':self.__location})
self.__MTS = val
else:
errorMessage = "Nose number of multiple time steps (MTS) must be a positive integer."
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'NOSE','Variable':'MTS',
'Success':False,'Previous':self.__MTS,'New':val,
'ErrorMessage':errorMessage,'Location':self.__location})
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'Setter','Module':'NOSE',
'Variable':'MTS','ErrorMessage':errorMessage,'Location':self.__location})
def _validate_a_scale(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system). must be a positive integer."
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'GLE',
'Variable': 'A_SCALE',
'ErrorMessage': errorMessage
})
raise TypeError
def LENGTH(self,val):
if utilities.is_positive_integer(val):
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'NOSE','Variable':'LENGTH',
'Success':True,'Previous':self.__LENGTH,'New':val,'ErrorMessage':None,
'Location':self.__location})
self.__LENGTH = val
else:
errorMessage = "Nose LENGTH must be a positive integer."
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'NOSE','Variable':'LENGTH',
'Success':False,'Previous':self.__LENGTH,'New':val,
'ErrorMessage':errorMessage,'Location':self.__location})
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'Setter','Module':'NOSE',
'Variable':'LENGTH','ErrorMessage':errorMessage,'Location':self.__location})
def _validate_COMMON_ITERATION_LEVELS(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "COMMON_ITERATION_LEVELS level must be a positive integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'PROGRAM_RUN_INFO',
'Variable': 'COMMON_ITERATION_LEVELS',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_MAX_ITER(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "GEO_OPT MAX_ITER must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'GEO_OPT',
'Variable': 'MAX_ITER',
'ErrorMessage': errorMessage
})
raise TypeError
return val
def _validate_STEP_START_VAL(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "The starting step value for the GEO_OPT module must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'GEO_OPT',
'Variable': 'STEP_START_VAL',
'ErrorMessage': errorMessage
})
raise TypeError
return val
def SPLINE_FIND_COEFFS(self,val):
if utilities.is_positive_integer(val):
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'EACH',
'Variable':'SPLINE_FIND_COEFFS','Success':True,
'Previous':self.__SPLINE_FIND_COEFFS,'New':val,'ErrorMessage':None,
'Location':self.__location})
self.__SPLINE_FIND_COEFFS = val
else:
errorMessage = "SPLINE_FIND_COEFFS iteration level must be a positive integer."
self.__changeLog.append({'Date':datetime.datetime.now(),'Module':'EACH',
'Variable':'SPLINE_FIND_COEFFS','Success':False,
'Previous':self.__SHELL_OPT,'New':val,'ErrorMessage':errorMessage,
'Location':self.__location})
self.__errorLog.append({'Date':datetime.datetime.now(),'Type':'Setter','Module':'EACH',
'Variable':'SPLINE_FIND_COEFFS','ErrorMessage':errorMessage,
'Location':self.__location})