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Merge branch 'master' into QUEST2
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commit
dafaf023f7
@ -242,7 +242,10 @@ class dataFileBase(object):
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subpath=datadir/self.GetFileType().name.lower()
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if not subpath.exists():
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subpath.mkdir()
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fileName="{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name) if self.method.basis==None else "{}_{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name,self.method.basis)
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fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name]
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if self.method.basis:
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fileNameComp.append(self.method.basis)
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fileName="_".join(fileNameComp)+".dat"
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file=subpath/fileName
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if not file.exists():
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with file.open("w") as f:
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