#!/usr/bin/env python3
# -*- coding: utf-8 -*-

from ase.io import read, write 
from ase.calculators.emt import EMT 

if __name__ == '__main__':
    calc = EMT()
    evaluated_datfile = './evaluated.xyz'

    frames = read('./basic_strus.xyz', ':')
    for atoms in frames: 
        calc.reset() 
        atoms.calc = calc 
        dummy = atoms.get_forces() # single-point calculation 
        write(evaluated_datfile, atoms, append=True)

    pass

739252d24bb8308881ae524f121696b732989680
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<mask token>
if __name__ == '__main__':
    calc = EMT()
    evaluated_datfile = './evaluated.xyz'
    frames = read('./basic_strus.xyz', ':')
    for atoms in frames:
        calc.reset()
        atoms.calc = calc
        dummy = atoms.get_forces()
        write(evaluated_datfile, atoms, append=True)
    pass

from ase.io import read, write
from ase.calculators.emt import EMT
if __name__ == '__main__':
    calc = EMT()
    evaluated_datfile = './evaluated.xyz'
    frames = read('./basic_strus.xyz', ':')
    for atoms in frames:
        calc.reset()
        atoms.calc = calc
        dummy = atoms.get_forces()
        write(evaluated_datfile, atoms, append=True)
    pass

#!/usr/bin/env python3
# -*- coding: utf-8 -*-

from ase.io import read, write 
from ase.calculators.emt import EMT 

if __name__ == '__main__':
    calc = EMT()
    evaluated_datfile = './evaluated.xyz'

    frames = read('./basic_strus.xyz', ':')
    for atoms in frames: 
        calc.reset() 
        atoms.calc = calc 
        dummy = atoms.get_forces() # single-point calculation 
        write(evaluated_datfile, atoms, append=True)

    pass
