def main(self):
(options, args) = self.par()
input_name = options.input_name
sysopts = {"verbose": self.verbose, "debug": self.debug}
input_file = LX(input_name, "OUTCAR", sysopts)
input_file.build()
input_file.process()
def main( self ):
(opts, args) = self.parse()
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
try:
inp = LX( opts.input, 'OUTCAR', sysopts )
inp.build()
inp.process()
except:
if self.debug:
raise
else:
print "Input failed:", opts.input
sys.exit(1)
def main( self ):
(opts, args) = self.parse()
opts_sys = { "verbose" : self.verbose, "debug" : self.debug }
# read input
# IO filename type mode options
try:
inp = IO( opts.input, 'POSCAR', 'r', opts_sys )
inp.read()
except:
if self.debug:
raise
else:
print "Input not found:", opts.input
sys.exit(1)
# end try
# do transformation
# LX transfile type options
try:
trs = LX( opts.trans, 'TF', opts_sys )
trs.geom( inp.geom() )
# build & process
geom = trs.read()
except:
if self.debug:
raise
else:
print "Transformation error:", opts.trans
sys.exit(1)
# end try
# write output
# IO filename type mode options
try:
out = IO( opts.output, 'POSCAR', "w+", opts_sys )
out.geom( geom )
if opts.cart:
out.write( { 'pt' : PT.Cart } )
else:
out.write( { 'pt' : PT.Direct } )
except:
if self.debug:
raise
else:
print "Output failed:", opts.output
sys.exit(1)
def main( self ):
(options, args) = self.par()
input_name = options.input_name
trans_name = options.trans_name
output_name = options.output_name
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
# read input geometry
input_file = IO( input_name, 'POSCAR', 'r', sysopts )
input_file.read()
# transform
trans_file = LX( trans_name, 'TF', sysopts )
trans_file.geom( input_file.geom() )
geom = trans_file.read()
# output
opts = { 'pt' : PT.Cart }
output_file = IO( output_name, 'POSCAR', "w+", sysopts )
output_file.geom( geom )
output_file.write( opts )
