Esempi in Python per write_xyz

Esempio n. 1

File: con2xyz.py Progetto: hopefulp/sandbox

#!/usr/bin/env python

import aselite

from sys import argv, exit

if len(argv) < 2 or '-h' in argv:
    print("usage: con2xyz.py FILENAME\n")
    exit(0)
    
filename = argv[1]
atoms = aselite.read_con(filename)

aselite.write_xyz(filename.replace('con', 'xyz'), atoms)

Esempio n. 2

#!/usr/bin/env python
import aselite
from sys import argv

if '-h' in argv or len(argv) != 2:
    print 'usage: pos2xyz.py POSCAR'
    print
    exit(1)

atoms = aselite.read_vasp(argv[1])
aselite.write_xyz('%s.xyz' % argv[1], atoms)

Esempio n. 3

File: con2xyz.py Progetto: qzhang62/vasp_analysis

#!/usr/bin/env python

import aselite

from sys import argv, exit

if len(argv) < 2 or '-h' in argv:
    print "usage: con2xyz.py FILENAME\n"
    exit(0)
    
filename = argv[1]
atoms = aselite.read_con(filename)

aselite.write_xyz(filename.replace('con', 'xyz'), atoms)