[ase-users] Problem reading lammps dump files

[Ask Hjorth Larsen]

Dear Sebastián,


Am Fr., 12. März 2021 um 16:23 Uhr schrieb Sebastian Echeverri via
ase-users <ase-users at listserv.fysik.dtu.dk>:

> My file dump.prd uses unwrapped atom coordinates (xu,yu,zu) and this type
> of coordinates are not defined in ASE's file "lammpsrun.py".
>
> Adding this after line 114 of "lammpsrun.py" seems to fix the problem, but
> i am not sure if it breaks something else.
>
> positions = get_quantity(["xu", "yu", "zu"], "distance")
>

Can you send the smallest possible lammpsdump file which will produce this
error before the change, and work correctly after the change?  Thanks.

Best regards
Ask
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