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)