diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index 1c8340ac..e5eb2ccf 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -13,8 +13,8 @@ parser = argparse.ArgumentParser() parser.add_argument('--file', type=argparse.FileType('r')) parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)]) parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name) -parser.add_argument('--debug', action='store_true', help='Debug mode' -) +parser.add_argument('--debug', action='store_true', help='Debug mode') +parser.add_argument('--prefix',type=str,default=None) args = parser.parse_args() print(args) lines=args.file.readlines() @@ -29,4 +29,4 @@ if not datapath.exists(): datapath.mkdir() datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType],commands=commands) for data in datalst: - data.toFile(datapath) \ No newline at end of file + data.toFile(datapath,args.prefix) \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index df5afa64..0812bab7 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -238,13 +238,15 @@ class dataFileBase(object): dic["DOI"]="" if self.DOI is None else self.DOI return dic - def toFile(self,datadir): + def toFile(self,datadir,prefix=None): subpath=datadir/self.GetFileType().name.lower() if not subpath.exists(): subpath.mkdir() fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name] if self.method.basis: fileNameComp.append(self.method.basis) + if prefix: + fileNameComp.append(prefix) fileName="_".join(fileNameComp)+".dat" file=subpath/fileName if not file.exists():