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Merge branch 'master' into ADC

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This commit is contained in:
Mickaël Véril 2020-08-13 11:01:25 +02:00
commit 434fca9dc9
1 changed files with 2 additions and 2 deletions
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4
tools/lib/data.py
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@ -112,13 +112,13 @@ class dataFileBase(object):
molsoup=TexSoup(self.molecule) molsoup=TexSoup(self.molecule)
molcomp=list(molsoup.contents)[0] molcomp=list(molsoup.contents)[0]
molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value
molfilename=molfilename.lower().replace(" ","_") molfilename=molfilename.lower()
fileNameComp=[molfilename,self.method.name] fileNameComp=[molfilename,self.method.name]
if self.method.basis: if self.method.basis:
fileNameComp.append(self.method.basis) fileNameComp.append(self.method.basis)
if suffix: if suffix:
fileNameComp.append(suffix) fileNameComp.append(suffix)
fileName="_".join(fileNameComp)+".dat" fileName="_".join(fileNameComp).replace(" ","_")+".dat"
file=subpath/fileName file=subpath/fileName
if not file.exists(): if not file.exists():
with file.open("w") as f: with file.open("w") as f: