def main( self ):
(options, args) = self.opt_parser.parse_args()
input_name = options.input_name
output_name = options.output_name
trans_name = options.trans_name
direct = options.direct
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
# position type
position_type = PositionTypes.Cart
if direct:
position_type = PositionTypes.Direct
# end if
# read inputs
try:
input_file = FileIO( input_name, 'POSCAR', "r", sysopts )
except Exception as ex:
print ' Error: ' + str( ex )
return 0
# end try
input_file.read()
geom = input_file.geom()
try:
trans = Transform()
trans.build()
trans.process( trans_name, geom )
except Exception as ex:
print ' No transformation: ' + str( ex )
if self.verbose:
raise
# end try
geom.gen_species()
geom.order()
write_geom( output_name, sysopts, geom, position_type )
def main( self ):
(options, args) = self.opt_parser.parse_args()
input_files_arr = {}
input_arr = {}
input_files = options.input_files
output_name = options.output_name
trans_name = options.trans_name
direct = options.direct
merge_geom = Geometry( 'Merge' )
merge_geom.position_type = PositionTypes.Cart
try:
for inp in input_files.split( "," ):
( sym, input_file ) = inp.split( ":" )
input_files_arr[sym] = input_file
# end for
except Exception as ex:
print ' Error: ' + str( ex )
return 0
# end try
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
# read inputs
for inp in input_files_arr:
sym = inp
input_file = input_files_arr[inp]
try:
input_arr[sym] = FileIO( input_file, 'SCCOUT', "r", sysopts )
except Exception as ex:
print ' Error: ' + str( ex )
return 0
# end try
input_arr[sym].handler.set( 'global_specie', sym )
input_arr[sym].read()
geom = input_arr[sym].geom()
geom.name = input_file
# geom.check()
try:
verbose = merge_geom.merge( geom, True, False )
if self.verbose:
print verbose
except Exception as ex:
print ' Error: ' + str( ex )
return 0
# end try
# end for
position_type = PositionTypes.Cart
if direct:
position_type = PositionTypes.Direct
# end if
# # merge check
# merge_geom.wignercell()
# # write out check geoms
merge_geom.order()
write_geom( output_name, sysopts, merge_geom, position_type )
try:
trans = Transform()
trans.build()
trans.process( trans_name, merge_geom )
except Exception as ex:
print str( ex )
#if self.verbose:
# raise
# end try
write_geom( output_name + ".transform", sysopts, merge_geom, position_type )
