[ase-users] ase convert

[Noam Bernstein]

> On Jul 3, 2018, at 1:05 PM, Ask Hjorth Larsen <asklarsen at gmail.com> wrote:
> 
> 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.)

That’d be helpful.  One option would be to provide a json format dict that could become a **kwargs, so strings would be quoted but integers not.

									Noam


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LABORATORY
Noam Bernstein, Ph.D.
Center for Materials Physics and Technology
U.S. Naval Research Laboratory
T +1 202 404 8628  F +1 202 404 7546
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