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gt-xyz2com.py

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gt-xyz2com.py

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#!/usr/bin/env python

# Usage: gt-xyz2com.py file1.xyz file2.xyz ...

importsys,os

nprocs="32"# number of processors

mem="48GB"# memory threshold

method="#B97D3/6-311++G(d,p) opt "# method

chargemult="0 1"# charge and multiplicity

#==============

deffn (inp,filename ):

fd=open ("%s.com"%filename,'w' )

print("%%NProcShared=%s"%nprocs,file=fd)

print("%%Mem=%s"%mem,file=fd)

print("%%chk=%s"%filename,file=fd)

print("%s\n"%method,file=fd)

print("Generated by gt-xyz2com.py\n",file=fd)

print("%s "%chargemult,file=fd)

forlineininp[2:]:

cline=line.strip()

print (cline,file=fd)

print ("\n\n",file=fd)

#=============

files=sys.argv[1:]

argc=len(sys.argv)

ifnotfiles:

string=sys.stdin

fn (string )

elifargc>=2:

forfileinfiles:

filename=str(os.path.splitext(file)[0])

string=open (file,'r' ).readlines()

fn (string,filename )

else:

print("Usage: %s [file]"%command )

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