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Support isUnsafe in python

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This commit is contained in:
Mickaël Véril 2019-12-14 18:06:12 +01:00
parent e8c5f87bc5
commit 5648d76fa4
1 changed files with 3 additions and 3 deletions
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6
tools/lib/data.py
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@ -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):