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change create_eam.py so it can be called as a function from another script

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Axel Kohlmeyer
2022-02-14 17:44:33 -05:00
parent 8431d72d75
commit c65dbd338b
2 changed files with 4 additions and 4 deletions
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6
tools/eam_database/create_eam.py
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@ -98,7 +98,7 @@ 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")
def main(): def create_eam(argv=None):
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="+", parser.add_argument("-n", "--names", dest="name", nargs="+",
@ -107,7 +107,7 @@ def main():
help="Number of point in r space [default 2000]") help="Number of point in r space [default 2000]")
parser.add_argument("-nrho", dest="nrho", type=int, default=2000, parser.add_argument("-nrho", dest="nrho", type=int, default=2000,
help="Number of point in rho space [default 2000]") help="Number of point in rho space [default 2000]")
args = parser.parse_args() args = parser.parse_args(argv)
if not args.name: if not args.name:
parser.print_help() parser.print_help()
sys.exit("") sys.exit("")
@ -160,6 +160,6 @@ def main():
if __name__ == "__main__": if __name__ == "__main__":
try: try:
main() create_eam(sys.argv[1:])
except KeyboardInterrupt as exc: except KeyboardInterrupt as exc:
raise SystemExit("User interruption.") from exc raise SystemExit("User interruption.") from exc

2
unittest/tools/CMakeLists.txt
View File

@ -6,7 +6,7 @@ if(CMAKE_VERSION VERSION_LESS 3.12)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif() endif()
else() else()
find_package(Python3 COMPONENTS Interpreter) find_package(Python 3.5 COMPONENTS Interpreter)
endif() endif()
if(Python_EXECUTABLE) if(Python_EXECUTABLE)