[ase-users] Converting different format files

[Matt Addicoat]

Hi Rasoul,


A basic script can convert files using ASE. I've written one below. 
You'll need argparse as well as ASE. Be careful, it doesn't do any error 
checking in case one format cannot be converted to some other.


#!/usr/bin/python
from ase.atom import Atom
from ase.atoms import Atoms

from ase.io import read, write
import argparse
import os

parser = argparse.ArgumentParser(description="Translate any ASE-readable 
file to any ASE-writable format")
parser.add_argument('inputfile', nargs="?", type=str, default="in.xyz",
                                    help="input file, default=in.xyz")
parser.add_argument("-o", "--output-extn", type=str, default="gen",
                            help="extn (format) for the output molecule, 
default=gen")

args = parser.parse_args()

file_name, file_extension = os.path.splitext(args.inputfile)

output=file_name+'.'+args.output_extn


mol = read(args.inputfile)
write(output,mol)


---

Save the script somewhere (e.g. myconvert.py) then you would use it by: 
myconvert.py -o gen structure.xyz


Warm regards,

Matt


On 13/02/2018 15:10, Rasoul Khaledialidusti via ase-users wrote:
>
> To be honest, I have installed ASE and run the ase test successfully.
> But, I am wondering how I could use the capability of converting 
> different file formats using ASE.
>
> I would appreciate you if you teach me the procedure of concerting 
> files using ASE.
>
> Thanks a lot,
>
> Sincerely,
> Rasoul​
>
>
>
> _______________________________________________
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> ase-users at listserv.fysik.dtu.dk
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