diff --git a/tools/lib/data.py b/tools/lib/data.py index d86c58c4..5d31dd83 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -88,7 +88,7 @@ class dataFileBase(object): data=cl() data.molecule=mymolecule data.method=mymethod - data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2])) + data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],isUnsafe=False)) for datamtbe in datacls.values(): datalist.append(datamtbe) return datalist @@ -192,7 +192,7 @@ class dataFileBase(object): ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: - mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:10s}{:15s}{}\n".format( + mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:14s}{:15s}{:13s}{}\n".format( str(ex.initial.number), str(ex.initial.multiplicity), ex.initial.symetry, @@ -292,7 +292,7 @@ class excitationBase: self.final = final self.type = kwargs["type"] if "type" in kwargs else None self.T1 = kwargs["T1"] if "T1" in kwargs else None - self.isUnsafe = kwargs["unsafe"] if "unsafe" in kwargs else False + self.isUnsafe = kwargs["isUnsafe"] if "isUnsafe" in kwargs else False class excitationValue(excitationBase): def __init__(self,initial, final, value,**kwarg):