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Fix bug
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parent
1b6094d7f7
commit
39ad0ab933
@ -2,8 +2,7 @@ from collections import OrderedDict
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from enum import IntEnum,auto,unique,IntFlag
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from enum import IntEnum,auto,unique,IntFlag
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from .Format import Format
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from .Format import Format
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import re
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import re
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import numpy as np
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import numpy as npss
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import itertools
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class state:
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class state:
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def __init__(self,number, multiplicity, symetry):
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def __init__(self,number, multiplicity, symetry):
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@ -87,7 +86,7 @@ class dataFileBase(object):
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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]))
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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 list(itertools.chain.from_iterable(datalist))
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return datalist
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elif format==Format.COLUMN:
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elif format==Format.COLUMN:
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subtablesindex=list()
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subtablesindex=list()
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firstindex=2
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firstindex=2
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@ -151,7 +150,6 @@ class dataFileBase(object):
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datamtbe=[]
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datamtbe=[]
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for met in mymethod:
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for met in mymethod:
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data=cl()
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data=cl()
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datamtbe.append(cl())
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data.molecule=mymolecule
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data.molecule=mymolecule
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data.method=met
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data.method=met
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datamtbe.append(data)
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datamtbe.append(data)
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@ -160,7 +158,8 @@ class dataFileBase(object):
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for i in range(2):
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for i in range(2):
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datamtbe[i].excitations.append(excitationValue(firstState,finst[0],vs[i],type=finst[2],T1=T1,forces=oscilatorForces))
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datamtbe[i].excitations.append(excitationValue(firstState,finst[0],vs[i],type=finst[2],T1=T1,forces=oscilatorForces))
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for value in datacls.values():
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for value in datacls.values():
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datalist.append(value)
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for dat in value:
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datalist.append(dat)
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return datalist
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return datalist
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def getMetadata(self):
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def getMetadata(self):
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