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Merge branch 'master' into ADC
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commit
434fca9dc9
@ -112,13 +112,13 @@ class dataFileBase(object):
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molsoup=TexSoup(self.molecule)
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molcomp=list(molsoup.contents)[0]
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molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value
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molfilename=molfilename.lower().replace(" ","_")
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molfilename=molfilename.lower()
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fileNameComp=[molfilename,self.method.name]
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if self.method.basis:
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fileNameComp.append(self.method.basis)
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if suffix:
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fileNameComp.append(suffix)
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fileName="_".join(fileNameComp)+".dat"
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fileName="_".join(fileNameComp).replace(" ","_")+".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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