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Fix metadata name

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Mickaël Véril 2019-11-12 15:20:54 +01:00
parent 9ce83a425d
commit 7864262adb
1 changed files with 4 additions and 4 deletions
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8
tools/lib/data.py
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@ -60,8 +60,8 @@ class dataFileBase(object):
dic=OrderedDict() dic=OrderedDict()
dic["Molecule"]=self.molecule dic["Molecule"]=self.molecule
dic["Comment"]=self.comment dic["Comment"]=self.comment
dic["Code"]="" if self.code is None else self.code.toDataString() dic["code"]="" if self.code is None else self.code.toDataString()
dic["Method"]="" if self.method is None else self.method.toDataString() dic["method"]="" if self.method is None else self.method.toDataString()
dic["DOI"]="" if self.DOI is None else self.DOI dic["DOI"]="" if self.DOI is None else self.DOI
return dic return dic
@ -74,7 +74,7 @@ class dataFileBase(object):
with file.open("w") as f: with file.open("w") as f:
for key,value in self.getMetadata().items(): for key,value in self.getMetadata().items():
if value is not None: if value is not None:
f.write("# {}: {}\n".format(key,value)) f.write("# {:9s}: {}\n".format(key,value))
f.write(""" f.write("""
# Initial state Final state Energies (eV) # Initial state Final state Energies (eV)
####################### ####################### ############### ####################### ####################### ###############
@ -125,7 +125,7 @@ class oneStateDataFileBase(dataFileBase):
def getMetadata(self): def getMetadata(self):
dic=super(oneStateDataFileBase,self).getMetadata() dic=super(oneStateDataFileBase,self).getMetadata()
dic["Geometry"]= "" if self.geometry is None else self.geometry.toDataString() dic["geom"]= "" if self.geometry is None else self.geometry.toDataString()
dic.move_to_end("DOI") dic.move_to_end("DOI")
return dic return dic