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print help without arguments. clarify help message and argument names text

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This commit is contained in:
Axel Kohlmeyer
2022-02-12 09:37:43 -05:00
parent 69d3b1ebf3
commit 3cca41b72e
1 changed files with 10 additions and 5 deletions
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15
tools/eam_database/create_eam.py
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@ -103,12 +103,17 @@ def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
def main():
parser = ap.ArgumentParser(description="Script to make EAM alloy file inputs.")
parser.add_argument("-n", "--names", dest="names", nargs="+", help="Atom names.")
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].")
args = parser.parse_args()
atnames = args.names
if not args.name:
parser.print_help()
sys.exit("")
atnames = args.name
nr = args.nr
nrho = args.nrho
@ -116,8 +121,8 @@ def main():
try:
Database[n]
except KeyError:
output = "Atom {} not found.\n".format(n)
valid = "Valid inputs are: {}".format(" ".join(Database.keys()))
output = "Element {} not found in database.\n".format(n)
valid = "Supported elements are: {}".format(" ".join(Database.keys()))
sys.exit("".join([output, valid]))
ntypes = len(atnames)