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Adde temperature for BI as a command-line argument

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Germain Clavier
2023-03-03 15:22:49 +01:00
parent 4612cd94f0
commit eb750f0217
1 changed files with 9 additions and 1 deletions
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10
tools/tabulate/pair_bi_tabulate.py
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@ -19,7 +19,7 @@ from scipy.optimize import curve_fit
class BI(PairTabulate): 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) super(PairTabulate, self).__init__("pair", self.energy, units, comment)
self.parser.add_argument( self.parser.add_argument(
"--eshift", "--eshift",
@ -32,11 +32,19 @@ class BI(PairTabulate):
self.parser.add_argument( self.parser.add_argument(
"--rdffile", default="rdf.dat", help="Rdf file to be read." "--rdffile", default="rdf.dat", help="Rdf file to be read."
) )
self.parser.add_argument(
"--temperature", default=0, help="Temperature for BI."
)
try: try:
self.args = self.parser.parse_args() self.args = self.parser.parse_args()
except argparse.ArgumentError: except argparse.ArgumentError:
sys.exit() sys.exit()
if self.args.temperature > 0:
T = self.args.temperature
else:
sys.exit("Invalid temperature provided.")
kb = 1 kb = 1
# Add more kb units if you need # Add more kb units if you need
if units == "si": if units == "si":