PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
Code Releases Activity

Support isUnsafe in python

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
tools/lib/data.py
View File

@ -88,7 +88,7 @@ class dataFileBase(object):
data=cl() data=cl()
data.molecule=mymolecule data.molecule=mymolecule
data.method=mymethod 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(): for datamtbe in datacls.values():
datalist.append(datamtbe) datalist.append(datamtbe)
return datalist 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())) # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower()))
for ex in self.excitations: 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.number),
str(ex.initial.multiplicity), str(ex.initial.multiplicity),
ex.initial.symetry, ex.initial.symetry,
@ -292,7 +292,7 @@ class excitationBase:
self.final = final self.final = final
self.type = kwargs["type"] if "type" in kwargs else None self.type = kwargs["type"] if "type" in kwargs else None
self.T1 = kwargs["T1"] if "T1" 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): class excitationValue(excitationBase):
def __init__(self,initial, final, value,**kwarg): def __init__(self,initial, final, value,**kwarg):