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apply some pylint recommendations

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Axel Kohlmeyer
2022-02-12 09:50:43 -05:00
parent 3cca41b72e
commit 0113346e54
1 changed files with 14 additions and 21 deletions
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35
tools/eam_database/create_eam.py
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@ -11,9 +11,10 @@ This script requires the numpy library.
import sys
import argparse as ap
from datetime import date
import numpy as np
from eamDatabase import Database
from datetime import date
def prof(at, r):
atom = Database[at]
@ -72,7 +73,7 @@ def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
f.write(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and")
f.write(" Lucas Hale lucas.hale@nist.gov")
f.write(" Germain Clavier g.m.g.c.clavier@tue.nl/germain.clavier@gmail.com\n")
f.write(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004) ")
f.write(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)\n")
f.write("Generated by create_eam.py\n")
f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes)))
f.write("{:<5d} {:<24.16e} {:<5d} {:<24.16e} {:<24.16e}\n".format(nrho, drho, nr, dr, rc))
@ -98,16 +99,15 @@ def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
if not (i + 1) % 5:
f.write("\n")
return
def main():
parser = ap.ArgumentParser(description="Script to create EAM alloy potential files.")
parser.add_argument("-n", "--names", dest="name", nargs="+", help="Element names.")
parser.add_argument("-nr", dest="nr", type=int, default=2000, help="Number of point in r space [default 2000].")
parser.add_argument("-nrho", dest="nrho", type=int, default=2000, help="Number of point in rho space [default 2000].")
parser.add_argument("-n", "--names", dest="name", nargs="+",
help="Element names")
parser.add_argument("-nr", dest="nr", type=int, default=2000,
help="Number of point in r space [default 2000]")
parser.add_argument("-nrho", dest="nrho", type=int, default=2000,
help="Number of point in rho space [default 2000]")
args = parser.parse_args()
if not args.name:
parser.print_help()
@ -138,24 +138,20 @@ def main():
dr = r[1] - r[0]
r[r < rst] = rst
z2r = np.zeros([ntypes, ntypes, nr])
fmax = -np.inf
rhomax = -np.inf
for i, n1 in enumerate(atnames):
for j, n2 in enumerate(atnames):
if j > i:
continue
elif i == j:
if i == j:
rhor[n1] = prof(n1, r)
rhomax = np.max(rhor[n1]) if rhomax < np.max(rhor[n1]) else rhomax
rhomax = max(rhomax,np.max(rhor[n1]))
z2r[i, j, :] = r * pair(n1, n2, r)
else:
z2r[i, j, :] = r * pair(n1, n2, r)
z2r = np.where(z2r, z2r, z2r.transpose((1, 0, 2)))
if rhomax < 2.0 * rhoemax:
rhomax = 2.0 * rhoemax
if rhomax < 100.0:
rhomax = 100.0
rhomax = max(rhomax, 2.0 * rhoemax, 100.0)
rho = np.linspace(0.0, rhomax, num=nrho, dtype=np.double)
drho = rho[1] - rho[0]
for i, n1 in enumerate(atnames):
@ -163,11 +159,8 @@ def main():
write_file(atnames, outfilename, Fr, rhor, z2r, nrho, drho, nr, dr, rc)
return
if __name__ == "__main__":
try:
main()
except KeyboardInterrupt:
raise SystemExit("User interruption.")
except KeyboardInterrupt as exc:
raise SystemExit("User interruption.") from exc