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Add prefix support
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parent
dafaf023f7
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@ -13,8 +13,8 @@ parser = argparse.ArgumentParser()
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parser.add_argument('--file', type=argparse.FileType('r'))
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parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)])
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parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name)
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parser.add_argument('--debug', action='store_true', help='Debug mode'
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)
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parser.add_argument('--debug', action='store_true', help='Debug mode')
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parser.add_argument('--prefix',type=str,default=None)
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args = parser.parse_args()
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print(args)
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lines=args.file.readlines()
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@ -29,4 +29,4 @@ if not datapath.exists():
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datapath.mkdir()
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datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType],commands=commands)
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for data in datalst:
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data.toFile(datapath)
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data.toFile(datapath,args.prefix)
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@ -238,13 +238,15 @@ class dataFileBase(object):
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dic["DOI"]="" if self.DOI is None else self.DOI
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return dic
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def toFile(self,datadir):
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def toFile(self,datadir,prefix=None):
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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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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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if prefix:
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fileNameComp.append(prefix)
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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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