PTEROSOR/QUESTDB_website
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Merge branch 'master' into QUEST2

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This commit is contained in:
Mickaël Véril 2020-03-28 13:02:16 +01:00
commit dafaf023f7
1 changed files with 4 additions and 1 deletions
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5
tools/lib/data.py
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@ -242,7 +242,10 @@ class dataFileBase(object):
subpath=datadir/self.GetFileType().name.lower()
if not subpath.exists():
subpath.mkdir()
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)
fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name]
if self.method.basis:
fileNameComp.append(self.method.basis)
fileName="_".join(fileNameComp)+".dat"
file=subpath/fileName
if not file.exists():
with file.open("w") as f: