[ase-users] quantum espresso -ase

[Tom Daff]

Hi Alexandra,

I think you can get around this issue by changing the line in
ase/io/espresso.py from:

def read_espresso_out(fileobj, index):

to:

def read_espresso_out(fileobj, index=-1):

But I have found that the espresso parser doesn't work so well for files
produced with QE 5.3 or later anyway.

If you are having trouble parsing files, I have reimplemented the QE
parser in my own branch (that I will try and get merged eventually). It
should work for any espresso output files:

https://gitlab.com/tdaff/ase/tree/espresso-5.3

Tom




On 02/03/17 11:14, Alexandra Davila via ase-users wrote:
> Hi ase-users,
> 
> in order to read espresso files  I used :
> 
> from ase.io import read
> from ase import atoms
> 
> im = read('neccluster.out',format='espresso-out')
> 
> but I get a error message :TypeError: read_espresso_out() takes exactly
> 2 arguments (1 given)
> I just tried to use read as with Vasp, what iI am doing wrong? do i need
> ase-espresso?
> 
> Thanks,
>