def main( self ):
(options, args) = self.opt_parser.parse_args()
input_name = options.input_name
output_name = options.output_name
direct = options.direct
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
try:
input_file = FileIO( input_name,'POSCAR', "r", sysopts )
except Exception as ex:
print 'Error: ' + str( ex )
# end try
input_file.read()
geom = input_file.geom()
# geom.check()
position_type = PositionTypes.Cart
if direct:
position_type = PositionTypes.Direct
# end if
try:
output_file = FileIO( output_name,'POSCAR', "w+", sysopts )
output_file.geom( geom )
output_file.write( { 'position_type' : position_type } )
except Exception as ex:
print 'Error: ' + str( ex )
def write_geom( name = "output", sysopts = { "verbose" : False, "debug" : False }, geom = None, position_type = PositionTypes.Cart ):
output = FileIO( name + ".xyz",'xyz', "w+", sysopts )
output.geom( geom )
output.write()
output = FileIO( name + ".POSCAR",'POSCAR', "w+", sysopts )
output.geom( geom )
output.write( { "position_type" : position_type } )
def main( self ):
(opts, args) = self.parse()
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
a = string.atof(opts.amin)
b = string.atof(opts.bsub)
# read inputs
min_file = FileIO( opts.min_name, 'CHGCAR', "r", sysopts )
min_file.read()
sub_file = FileIO( opts.sub_name, 'CHGCAR', "r", sysopts )
sub_file.read()
min_file.command('add', { 's': sub_file, 'a' : a, 'b' : b} )
min_file.handler.path = 'diff.CHGCAR'
min_file.handler.opts = 'w+'
min_file.handler.buffer = min_file.handler.obuffer
min_file.write( { 'diff' : True } )
