def main():
parser = argparse.ArgumentParser(
description=desc, formatter_class=argparse.RawDescriptionHelpFormatter)
parser.add_argument(
'--ndof',
help=
'Number of total degrees of freedom (e.g. 3*number of atoms). This is simply the length of a coordinates vector.',
type=int,
default=1)
# parser.add_argument('--Database','-d', help = 'Name of database to write into', type = str, default="optimdb.sqlite")
# parser.add_argument('--Mindata','-m', help = 'Name of min.data file', type = str, default="min.data")
# parser.add_argument('--Tsdata','-t', help = 'Name of ts.data file', type = str, default="ts.data")
# parser.add_argument('--Pointsmin','-p', help = 'Name of points.min file', type = str, default="points.min")
# parser.add_argument('--Pointsts','-q', help = 'Name of points.ts file', type = str, default="points.ts")
# parser.add_argument('--endianness', help = 'set the endianness of the binary data. Can be "<" for little-endian or ">" for big-endian', type = str, default="=")
args = parser.parse_args()
system = BaseSystem()
db = system.create_database()
converter = OptimDBConverter(db,
mindata="min.data",
tsdata="ts.data",
pointsmin="points.min",
pointsts="points.ts",
endianness="=",
assert_coords=False)
converter.convert_no_coords()
system.get_ndof = lambda: args.ndof
run_gui(system, db=db)
print(db.number_of_minima())
def main():
parser = argparse.ArgumentParser(description=desc,
formatter_class=argparse.RawDescriptionHelpFormatter)
parser.add_argument('--ndof', help='Number of total degrees of freedom (e.g. 3*number of atoms). This is simply the length of a coordinates vector.',
type=int, default=1)
# parser.add_argument('--Database','-d', help = 'Name of database to write into', type = str, default="optimdb.sqlite")
# parser.add_argument('--Mindata','-m', help = 'Name of min.data file', type = str, default="min.data")
# parser.add_argument('--Tsdata','-t', help = 'Name of ts.data file', type = str, default="ts.data")
# parser.add_argument('--Pointsmin','-p', help = 'Name of points.min file', type = str, default="points.min")
# parser.add_argument('--Pointsts','-q', help = 'Name of points.ts file', type = str, default="points.ts")
# parser.add_argument('--endianness', help = 'set the endianness of the binary data. Can be "<" for little-endian or ">" for big-endian', type = str, default="=")
args = parser.parse_args()
system = BaseSystem()
db = system.create_database()
converter = OptimDBConverter(db, mindata="min.data",
tsdata="ts.data", pointsmin="points.min", pointsts="points.ts",
endianness="=", assert_coords=False)
converter.convert_no_coords()
system.get_ndof = lambda : args.ndof
run_gui(system, db=db)
print db.number_of_minima()
def create_database(self, *args, **kwargs):
return BaseSystem.create_database(self, *args, **kwargs)
def create_database(self, *args, **kwargs):
return BaseSystem.create_database(self, *args, **kwargs)