ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

make --rdffile, --units, and --temperature required arguments

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-03-03 20:51:28 -05:00
parent c3c6c5f154
commit fc4ca0503e
1 changed files with 14 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
tools/tabulate/pair_bi_tabulate.py
View File

@ -29,15 +29,10 @@ class BI(PairTabulate):
action="store_true",
help="Shift potential energy to be zero at outer cutoff",
)
self.parser.add_argument(
"--rdffile", default="rdf.dat", help="Rdf file to be read."
)
self.parser.add_argument(
"--units", default="lj", help="LAMMPS units to use [default lj]."
)
self.parser.add_argument(
"--temperature", default=0, type=float, help="Temperature for BI."
)
self.parser.add_argument("--units", required=True, help="LAMMPS units to use")
self.parser.add_argument("--rdffile", required=True, help="Rdf file to be read")
self.parser.add_argument("--temperature", required=True, type=float,
help="Temperature for Boltzman Inversion.")
try:
self.args = self.parser.parse_args()
except argparse.ArgumentError:
@ -48,16 +43,19 @@ class BI(PairTabulate):
else:
sys.exit("Invalid temperature provided.")
kb = 1
kb = 1.0
# Add more kb units if you need
if self.args.units == "si":
self.units = self.args.units
if self.units == "lj":
kb = 1.0 # reduced
elif self.units == "si":
kb = 1.380649e-23 # J/K
elif self.args.units == "metal":
kb = 8.617333e-5 # eV/K
elif self.args.units == "real":
kb = 1.987204e-3 # kcal/mol/K
elif self.units == "metal":
kb = 8.617333e-5 # eV/K
elif self.units == "real":
kb = 1.987204e-3 # kcal/mol/K
else:
sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n")
sys.exit("Unsupported units setting " + self.units)
self.kbT = kb * T
self.r, self.e = self.read_rdf(self.args.rdffile)