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 )