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Corrected error in temperature argument managment, added unit as a

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command-line parameter
This commit is contained in:
Germain Clavier
2023-03-03 15:32:46 +01:00
parent eb750f0217
commit e4b1a33ced
1 changed files with 7 additions and 4 deletions
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11
tools/tabulate/pair_bi_tabulate.py
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@ -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")