diff --git a/tools/tabulate/pair_bi_tabulate.py b/tools/tabulate/pair_bi_tabulate.py index 2b15371f83..3ec67eaa31 100755 --- a/tools/tabulate/pair_bi_tabulate.py +++ b/tools/tabulate/pair_bi_tabulate.py @@ -19,7 +19,7 @@ from scipy.optimize import curve_fit class BI(PairTabulate): - def __init__(self, units=None, comment=None, T=1): + def __init__(self, units=None, comment=None): super(PairTabulate, self).__init__("pair", self.energy, units, comment) self.parser.add_argument( "--eshift", @@ -32,11 +32,19 @@ class BI(PairTabulate): self.parser.add_argument( "--rdffile", default="rdf.dat", help="Rdf file to be read." ) + self.parser.add_argument( + "--temperature", default=0, help="Temperature for BI." + ) try: self.args = self.parser.parse_args() except argparse.ArgumentError: sys.exit() + if self.args.temperature > 0: + T = self.args.temperature + else: + sys.exit("Invalid temperature provided.") + kb = 1 # Add more kb units if you need if units == "si":