change create_eam.py so it can be called as a function from another script
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@ -98,7 +98,7 @@ def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
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if not (i + 1) % 5:
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f.write("\n")
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def main():
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def create_eam(argv=None):
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parser = ap.ArgumentParser(description="Script to create EAM alloy potential files.")
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parser.add_argument("-n", "--names", dest="name", nargs="+",
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@ -107,7 +107,7 @@ def main():
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help="Number of point in r space [default 2000]")
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parser.add_argument("-nrho", dest="nrho", type=int, default=2000,
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help="Number of point in rho space [default 2000]")
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args = parser.parse_args()
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args = parser.parse_args(argv)
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if not args.name:
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parser.print_help()
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sys.exit("")
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@ -160,6 +160,6 @@ def main():
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if __name__ == "__main__":
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try:
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main()
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create_eam(sys.argv[1:])
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except KeyboardInterrupt as exc:
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raise SystemExit("User interruption.") from exc
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