diff --git a/tools/tabulate/pair_bi_tabulate.py b/tools/tabulate/pair_bi_tabulate.py index 3ec67eaa31..5d225ce6fc 100755 --- a/tools/tabulate/pair_bi_tabulate.py +++ b/tools/tabulate/pair_bi_tabulate.py @@ -33,7 +33,10 @@ class BI(PairTabulate): "--rdffile", default="rdf.dat", help="Rdf file to be read." ) self.parser.add_argument( - "--temperature", default=0, help="Temperature for BI." + "--units", default="lj", help="LAMMPS units to use [default lj]." + ) + self.parser.add_argument( + "--temperature", default=0, type=float, help="Temperature for BI." ) try: self.args = self.parser.parse_args() @@ -47,11 +50,11 @@ class BI(PairTabulate): kb = 1 # Add more kb units if you need - if units == "si": + if self.args.units == "si": kb = 1.380649e-23 # J/K - elif units == "metal": + elif self.args.units == "metal": kb = 8.617333e-5 # eV/K - elif units == "real": + elif self.args.units == "real": kb = 1.987204e-3 # kcal/mol/K else: sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n")