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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 sys
import argparse as ap import argparse as ap
from datetime import date
import numpy as np import numpy as np
from eamDatabase import Database from eamDatabase import Database
from datetime import date
def prof(at, r): def prof(at, r):
atom = Database[at] 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(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and")
f.write(" Lucas Hale lucas.hale@nist.gov") 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(" 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("Generated by create_eam.py\n")
f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes))) 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)) 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: if not (i + 1) % 5:
f.write("\n") f.write("\n")
return
def main(): def main():
parser = ap.ArgumentParser(description="Script to create EAM alloy potential files.") 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("-n", "--names", dest="name", nargs="+",
parser.add_argument("-nr", dest="nr", type=int, default=2000, help="Number of point in r space [default 2000].") help="Element names")
parser.add_argument("-nrho", dest="nrho", type=int, default=2000, help="Number of point in rho space [default 2000].") 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() args = parser.parse_args()
if not args.name: if not args.name:
parser.print_help() parser.print_help()
@ -138,24 +138,20 @@ def main():
dr = r[1] - r[0] dr = r[1] - r[0]
r[r < rst] = rst r[r < rst] = rst
z2r = np.zeros([ntypes, ntypes, nr]) z2r = np.zeros([ntypes, ntypes, nr])
fmax = -np.inf
rhomax = -np.inf rhomax = -np.inf
for i, n1 in enumerate(atnames): for i, n1 in enumerate(atnames):
for j, n2 in enumerate(atnames): for j, n2 in enumerate(atnames):
if j > i: if j > i:
continue continue
elif i == j: if i == j:
rhor[n1] = prof(n1, r) 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) z2r[i, j, :] = r * pair(n1, n2, r)
else: else:
z2r[i, j, :] = r * pair(n1, n2, r) z2r[i, j, :] = r * pair(n1, n2, r)
z2r = np.where(z2r, z2r, z2r.transpose((1, 0, 2))) z2r = np.where(z2r, z2r, z2r.transpose((1, 0, 2)))
if rhomax < 2.0 * rhoemax: rhomax = max(rhomax, 2.0 * rhoemax, 100.0)
rhomax = 2.0 * rhoemax
if rhomax < 100.0:
rhomax = 100.0
rho = np.linspace(0.0, rhomax, num=nrho, dtype=np.double) rho = np.linspace(0.0, rhomax, num=nrho, dtype=np.double)
drho = rho[1] - rho[0] drho = rho[1] - rho[0]
for i, n1 in enumerate(atnames): for i, n1 in enumerate(atnames):
@ -163,11 +159,8 @@ def main():
write_file(atnames, outfilename, Fr, rhor, z2r, nrho, drho, nr, dr, rc) write_file(atnames, outfilename, Fr, rhor, z2r, nrho, drho, nr, dr, rc)
return
if __name__ == "__main__": if __name__ == "__main__":
try: try:
main() main()
except KeyboardInterrupt: except KeyboardInterrupt as exc:
raise SystemExit("User interruption.") raise SystemExit("User interruption.") from exc