From 7864262adb23b3447fce69b8b655c439d1ee4925 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 12 Nov 2019 15:20:54 +0100 Subject: [PATCH] Fix metadata name --- tools/lib/data.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index fc8ee539..d22ad74e 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -60,8 +60,8 @@ class dataFileBase(object): dic=OrderedDict() dic["Molecule"]=self.molecule dic["Comment"]=self.comment - dic["Code"]="" if self.code is None else self.code.toDataString() - dic["Method"]="" if self.method is None else self.method.toDataString() + dic["code"]="" if self.code is None else self.code.toDataString() + dic["method"]="" if self.method is None else self.method.toDataString() dic["DOI"]="" if self.DOI is None else self.DOI return dic @@ -74,7 +74,7 @@ class dataFileBase(object): with file.open("w") as f: for key,value in self.getMetadata().items(): if value is not None: - f.write("# {}: {}\n".format(key,value)) + f.write("# {:9s}: {}\n".format(key,value)) f.write(""" # Initial state Final state Energies (eV) ####################### ####################### ############### @@ -125,7 +125,7 @@ class oneStateDataFileBase(dataFileBase): def getMetadata(self): 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") return dic