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Support isUnsafe in python
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parent
e8c5f87bc5
commit
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@ -88,7 +88,7 @@ class dataFileBase(object):
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data=cl()
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data=cl()
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data.molecule=mymolecule
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data.molecule=mymolecule
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data.method=mymethod
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data.method=mymethod
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2]))
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],isUnsafe=False))
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for datamtbe in datacls.values():
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for datamtbe in datacls.values():
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datalist.append(datamtbe)
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datalist.append(datamtbe)
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return datalist
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return datalist
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@ -192,7 +192,7 @@ class dataFileBase(object):
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####################### ####################### ######################################## ############# ####### ################### ##############
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower()))
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# Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower()))
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for ex in self.excitations:
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for ex in self.excitations:
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mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:10s}{:15s}{}\n".format(
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mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:14s}{:15s}{:13s}{}\n".format(
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str(ex.initial.number),
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str(ex.initial.number),
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str(ex.initial.multiplicity),
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str(ex.initial.multiplicity),
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ex.initial.symetry,
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ex.initial.symetry,
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@ -292,7 +292,7 @@ class excitationBase:
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self.final = final
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self.final = final
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self.type = kwargs["type"] if "type" in kwargs else None
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self.type = kwargs["type"] if "type" in kwargs else None
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self.T1 = kwargs["T1"] if "T1" in kwargs else None
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self.T1 = kwargs["T1"] if "T1" in kwargs else None
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self.isUnsafe = kwargs["unsafe"] if "unsafe" in kwargs else False
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self.isUnsafe = kwargs["isUnsafe"] if "isUnsafe" in kwargs else False
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class excitationValue(excitationBase):
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class excitationValue(excitationBase):
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def __init__(self,initial, final, value,**kwarg):
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def __init__(self,initial, final, value,**kwarg):
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