[ase-users] ase convert

[Ask Hjorth Larsen]

Hi,

2018-07-03 18:46 GMT+02:00 Noam Bernstein via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Is there any way to interact with the I/O routines when using "ase convert”?  For example, I want to convert from a lamms-data file, but need to change the style from ‘full’ to ‘atomic’, which is an optional argument to read_lammps_data()?

The CLI command does not know about non-standard keywords offered by
the IO functions.

One could implement an option to pass along keywords to the IO
function.  It would probably not be difficult to add a hack for this.

E.g. convert [....] --options style=full,units=atomic,blocksize=42

The question is how to recognize that some things are supposed to
become integers and others not.  But since we only need strings right
now, maybe we don't need to go that far.  (Maybe some day the formats
can 'declare' their interfaces so this becomes possible in general.)

Best regards
Ask

>
>                                                         thanks,
>                                                         Noam
>
>
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